USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 MET CE :methyl 168:sc= -0.026 (180deg=-0.304) USER MOD Single : A 24 GLN : amide:sc= -4.43! C(o=-4.4!,f=-5.9!) USER MOD Single : A 31 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.23) USER MOD Single : A 33 TYR OH : rot 30:sc= -1.48! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -39:sc= 0.965 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.042 7.375 1.362 1.00 0.00 N ATOM 265 CA LYS A 19 2.520 6.020 1.225 1.00 0.00 C ATOM 266 C LYS A 19 3.385 5.198 0.275 1.00 0.00 C ATOM 267 O LYS A 19 3.691 4.038 0.546 1.00 0.00 O ATOM 268 CB LYS A 19 1.077 6.057 0.717 1.00 0.00 C ATOM 269 CG LYS A 19 0.078 6.530 1.758 1.00 0.00 C ATOM 270 CD LYS A 19 -1.337 6.547 1.204 1.00 0.00 C ATOM 271 CE LYS A 19 -2.243 7.457 2.020 1.00 0.00 C ATOM 272 NZ LYS A 19 -2.070 8.889 1.648 1.00 0.00 N ATOM 0 HA LYS A 19 2.540 5.547 2.207 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.023 6.714 -0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.794 5.060 0.380 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.121 5.876 2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.349 7.530 2.097 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.319 6.884 0.167 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.741 5.535 1.203 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.282 7.165 1.869 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.027 7.328 3.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.704 9.477 2.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.084 9.175 1.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.301 9.017 0.642 1.00 0.00 H new ATOM 286 N ASN A 20 3.777 5.808 -0.839 1.00 0.00 N ATOM 287 CA ASN A 20 4.607 5.131 -1.829 1.00 0.00 C ATOM 288 C ASN A 20 6.022 4.920 -1.299 1.00 0.00 C ATOM 289 O ASN A 20 6.569 3.820 -1.383 1.00 0.00 O ATOM 290 CB ASN A 20 4.652 5.942 -3.126 1.00 0.00 C ATOM 291 CG ASN A 20 3.533 5.569 -4.080 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.637 4.596 -4.826 1.00 0.00 O ATOM 293 ND2 ASN A 20 2.456 6.345 -4.059 1.00 0.00 N ATOM 0 H ASN A 20 3.533 6.769 -1.079 1.00 0.00 H new ATOM 0 HA ASN A 20 4.165 4.156 -2.033 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.586 7.004 -2.890 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.612 5.784 -3.617 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.671 6.145 -4.678 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.414 7.142 -3.423 1.00 0.00 H new ATOM 300 N ARG A 21 6.608 5.980 -0.753 1.00 0.00 N ATOM 301 CA ARG A 21 7.959 5.910 -0.209 1.00 0.00 C ATOM 302 C ARG A 21 8.081 4.773 0.801 1.00 0.00 C ATOM 303 O ARG A 21 9.000 3.958 0.725 1.00 0.00 O ATOM 304 CB ARG A 21 8.334 7.237 0.453 1.00 0.00 C ATOM 305 CG ARG A 21 9.711 7.228 1.098 1.00 0.00 C ATOM 306 CD ARG A 21 10.787 7.670 0.119 1.00 0.00 C ATOM 307 NE ARG A 21 11.236 6.572 -0.734 1.00 0.00 N ATOM 308 CZ ARG A 21 12.420 6.545 -1.335 1.00 0.00 C ATOM 309 NH1 ARG A 21 13.270 7.550 -1.178 1.00 0.00 N ATOM 310 NH2 ARG A 21 12.756 5.511 -2.095 1.00 0.00 N ATOM 0 H ARG A 21 6.169 6.897 -0.675 1.00 0.00 H new ATOM 0 HA ARG A 21 8.646 5.716 -1.033 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.297 8.029 -0.295 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.589 7.479 1.211 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.712 7.889 1.965 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.937 6.226 1.461 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.401 8.478 -0.503 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.637 8.071 0.671 1.00 0.00 H new ATOM 0 HE ARG A 21 10.605 5.783 -0.876 1.00 0.00 H new ATOM 0 HH11 ARG A 21 13.015 8.347 -0.594 1.00 0.00 H new ATOM 0 HH12 ARG A 21 14.179 7.526 -1.641 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.105 4.736 -2.218 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.666 5.491 -2.556 1.00 0.00 H new ATOM 324 N MET A 22 7.148 4.725 1.746 1.00 0.00 N ATOM 325 CA MET A 22 7.151 3.687 2.770 1.00 0.00 C ATOM 326 C MET A 22 7.272 2.303 2.142 1.00 0.00 C ATOM 327 O MET A 22 8.085 1.484 2.572 1.00 0.00 O ATOM 328 CB MET A 22 5.876 3.768 3.612 1.00 0.00 C ATOM 329 CG MET A 22 5.896 4.889 4.639 1.00 0.00 C ATOM 330 SD MET A 22 4.260 5.249 5.306 1.00 0.00 S ATOM 331 CE MET A 22 3.795 3.643 5.949 1.00 0.00 C ATOM 0 H MET A 22 6.381 5.392 1.824 1.00 0.00 H new ATOM 0 HA MET A 22 8.015 3.850 3.414 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.021 3.908 2.950 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.729 2.818 4.126 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.565 4.617 5.455 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.303 5.790 4.180 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.910 3.745 6.577 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.577 2.969 5.121 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.615 3.237 6.541 1.00 0.00 H new ATOM 341 N LEU A 23 6.459 2.048 1.122 1.00 0.00 N ATOM 342 CA LEU A 23 6.476 0.762 0.434 1.00 0.00 C ATOM 343 C LEU A 23 7.853 0.477 -0.155 1.00 0.00 C ATOM 344 O LEU A 23 8.353 -0.645 -0.073 1.00 0.00 O ATOM 345 CB LEU A 23 5.420 0.741 -0.673 1.00 0.00 C ATOM 346 CG LEU A 23 3.964 0.685 -0.211 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.022 0.825 -1.397 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.691 -0.610 0.539 1.00 0.00 C ATOM 0 H LEU A 23 5.780 2.715 0.754 1.00 0.00 H new ATOM 0 HA LEU A 23 6.246 -0.015 1.163 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.551 1.631 -1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.611 -0.121 -1.313 1.00 0.00 H new ATOM 0 HG LEU A 23 3.787 1.519 0.468 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.990 0.783 -1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.199 1.780 -1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.201 0.013 -2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.650 -0.632 0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.886 -1.458 -0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.341 -0.669 1.412 1.00 0.00 H new ATOM 360 N GLN A 24 8.461 1.500 -0.747 1.00 0.00 N ATOM 361 CA GLN A 24 9.782 1.359 -1.348 1.00 0.00 C ATOM 362 C GLN A 24 10.800 0.875 -0.320 1.00 0.00 C ATOM 363 O GLN A 24 11.449 -0.152 -0.513 1.00 0.00 O ATOM 364 CB GLN A 24 10.238 2.690 -1.947 1.00 0.00 C ATOM 365 CG GLN A 24 9.362 3.176 -3.090 1.00 0.00 C ATOM 366 CD GLN A 24 9.405 4.681 -3.261 1.00 0.00 C ATOM 367 OE1 GLN A 24 10.476 5.270 -3.410 1.00 0.00 O ATOM 368 NE2 GLN A 24 8.238 5.314 -3.239 1.00 0.00 N ATOM 0 H GLN A 24 8.060 2.435 -0.823 1.00 0.00 H new ATOM 0 HA GLN A 24 9.714 0.616 -2.142 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.250 3.447 -1.162 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.262 2.586 -2.305 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.683 2.700 -4.016 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.333 2.864 -2.912 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.374 4.787 -3.113 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.205 6.328 -3.348 1.00 0.00 H new ATOM 377 N GLU A 25 10.932 1.622 0.771 1.00 0.00 N ATOM 378 CA GLU A 25 11.871 1.268 1.829 1.00 0.00 C ATOM 379 C GLU A 25 11.452 -0.026 2.519 1.00 0.00 C ATOM 380 O GLU A 25 12.295 -0.822 2.934 1.00 0.00 O ATOM 381 CB GLU A 25 11.967 2.399 2.856 1.00 0.00 C ATOM 382 CG GLU A 25 13.001 3.455 2.504 1.00 0.00 C ATOM 383 CD GLU A 25 13.094 4.550 3.549 1.00 0.00 C ATOM 384 OE1 GLU A 25 12.061 5.194 3.828 1.00 0.00 O ATOM 385 OE2 GLU A 25 14.201 4.763 4.086 1.00 0.00 O ATOM 0 H GLU A 25 10.401 2.475 0.946 1.00 0.00 H new ATOM 0 HA GLU A 25 12.850 1.116 1.374 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.991 2.876 2.951 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.211 1.974 3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.976 2.981 2.392 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.749 3.898 1.540 1.00 0.00 H new ATOM 392 N ASP A 26 10.145 -0.229 2.638 1.00 0.00 N ATOM 393 CA ASP A 26 9.612 -1.427 3.277 1.00 0.00 C ATOM 394 C ASP A 26 9.008 -2.372 2.243 1.00 0.00 C ATOM 395 O ASP A 26 7.796 -2.403 2.027 1.00 0.00 O ATOM 396 CB ASP A 26 8.557 -1.049 4.319 1.00 0.00 C ATOM 397 CG ASP A 26 8.490 -2.044 5.461 1.00 0.00 C ATOM 398 OD1 ASP A 26 9.534 -2.648 5.784 1.00 0.00 O ATOM 399 OD2 ASP A 26 7.393 -2.218 6.033 1.00 0.00 O ATOM 0 H ASP A 26 9.435 0.420 2.300 1.00 0.00 H new ATOM 0 HA ASP A 26 10.435 -1.940 3.774 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.781 -0.059 4.716 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.581 -0.986 3.838 1.00 0.00 H new ATOM 404 N PRO A 27 9.871 -3.161 1.587 1.00 0.00 N ATOM 405 CA PRO A 27 9.446 -4.121 0.564 1.00 0.00 C ATOM 406 C PRO A 27 8.672 -5.294 1.156 1.00 0.00 C ATOM 407 O PRO A 27 8.096 -6.102 0.427 1.00 0.00 O ATOM 408 CB PRO A 27 10.767 -4.603 -0.042 1.00 0.00 C ATOM 409 CG PRO A 27 11.775 -4.398 1.036 1.00 0.00 C ATOM 410 CD PRO A 27 11.329 -3.178 1.793 1.00 0.00 C ATOM 0 HA PRO A 27 8.768 -3.670 -0.161 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.709 -5.651 -0.336 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.023 -4.035 -0.937 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.827 -5.267 1.692 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.771 -4.255 0.617 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.584 -3.246 2.850 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.799 -2.273 1.409 1.00 0.00 H new ATOM 418 N VAL A 28 8.663 -5.382 2.482 1.00 0.00 N ATOM 419 CA VAL A 28 7.958 -6.456 3.172 1.00 0.00 C ATOM 420 C VAL A 28 6.474 -6.137 3.315 1.00 0.00 C ATOM 421 O VAL A 28 5.617 -6.954 2.978 1.00 0.00 O ATOM 422 CB VAL A 28 8.554 -6.711 4.569 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.772 -7.797 5.293 1.00 0.00 C ATOM 424 CG2 VAL A 28 10.025 -7.085 4.461 1.00 0.00 C ATOM 0 H VAL A 28 9.136 -4.723 3.100 1.00 0.00 H new ATOM 0 HA VAL A 28 8.076 -7.353 2.565 1.00 0.00 H new ATOM 0 HB VAL A 28 8.478 -5.792 5.150 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.208 -7.964 6.278 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.733 -7.485 5.403 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.814 -8.721 4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.430 -7.262 5.458 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.127 -7.990 3.862 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.573 -6.272 3.986 1.00 0.00 H new ATOM 434 N LEU A 29 6.178 -4.943 3.817 1.00 0.00 N ATOM 435 CA LEU A 29 4.796 -4.514 4.004 1.00 0.00 C ATOM 436 C LEU A 29 3.999 -4.665 2.713 1.00 0.00 C ATOM 437 O LEU A 29 2.889 -5.198 2.714 1.00 0.00 O ATOM 438 CB LEU A 29 4.753 -3.060 4.477 1.00 0.00 C ATOM 439 CG LEU A 29 3.374 -2.517 4.852 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.965 -3.005 6.234 1.00 0.00 C ATOM 441 CD2 LEU A 29 3.366 -0.996 4.799 1.00 0.00 C ATOM 0 H LEU A 29 6.876 -4.255 4.102 1.00 0.00 H new ATOM 0 HA LEU A 29 4.343 -5.151 4.764 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.408 -2.961 5.343 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.168 -2.430 3.690 1.00 0.00 H new ATOM 0 HG LEU A 29 2.650 -2.890 4.128 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.981 -2.608 6.483 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.929 -4.094 6.239 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.692 -2.662 6.971 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.376 -0.628 5.069 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.103 -0.604 5.500 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.613 -0.666 3.790 1.00 0.00 H new ATOM 453 N PHE A 30 4.573 -4.193 1.611 1.00 0.00 N ATOM 454 CA PHE A 30 3.916 -4.276 0.311 1.00 0.00 C ATOM 455 C PHE A 30 3.220 -5.623 0.139 1.00 0.00 C ATOM 456 O PHE A 30 2.054 -5.684 -0.250 1.00 0.00 O ATOM 457 CB PHE A 30 4.934 -4.069 -0.812 1.00 0.00 C ATOM 458 CG PHE A 30 4.346 -3.445 -2.046 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.197 -3.965 -2.620 1.00 0.00 C ATOM 460 CD2 PHE A 30 4.943 -2.340 -2.631 1.00 0.00 C ATOM 461 CE1 PHE A 30 2.655 -3.393 -3.756 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.404 -1.764 -3.766 1.00 0.00 C ATOM 463 CZ PHE A 30 3.259 -2.291 -4.329 1.00 0.00 C ATOM 0 H PHE A 30 5.491 -3.749 1.592 1.00 0.00 H new ATOM 0 HA PHE A 30 3.164 -3.489 0.261 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.744 -3.438 -0.446 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.374 -5.031 -1.075 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.720 -4.826 -2.175 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.839 -1.924 -2.195 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.760 -3.808 -4.195 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.878 -0.902 -4.212 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.836 -1.842 -5.216 1.00 0.00 H new ATOM 473 N GLN A 31 3.944 -6.699 0.432 1.00 0.00 N ATOM 474 CA GLN A 31 3.396 -8.044 0.308 1.00 0.00 C ATOM 475 C GLN A 31 1.948 -8.088 0.784 1.00 0.00 C ATOM 476 O GLN A 31 1.046 -8.457 0.030 1.00 0.00 O ATOM 477 CB GLN A 31 4.239 -9.037 1.111 1.00 0.00 C ATOM 478 CG GLN A 31 4.223 -10.447 0.544 1.00 0.00 C ATOM 479 CD GLN A 31 4.795 -10.518 -0.858 1.00 0.00 C ATOM 480 OE1 GLN A 31 5.983 -10.270 -1.070 1.00 0.00 O ATOM 481 NE2 GLN A 31 3.952 -10.859 -1.826 1.00 0.00 N ATOM 0 H GLN A 31 4.910 -6.665 0.757 1.00 0.00 H new ATOM 0 HA GLN A 31 3.422 -8.324 -0.745 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.268 -8.681 1.147 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.874 -9.063 2.138 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.794 -11.105 1.199 1.00 0.00 H new ATOM 0 HG3 GLN A 31 3.198 -10.819 0.534 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.976 -11.056 -1.606 1.00 0.00 H new ATOM 0 HE22 GLN A 31 4.281 -10.924 -2.789 1.00 0.00 H new ATOM 490 N LEU A 32 1.731 -7.711 2.039 1.00 0.00 N ATOM 491 CA LEU A 32 0.391 -7.707 2.617 1.00 0.00 C ATOM 492 C LEU A 32 -0.582 -6.936 1.731 1.00 0.00 C ATOM 493 O LEU A 32 -1.554 -7.496 1.225 1.00 0.00 O ATOM 494 CB LEU A 32 0.420 -7.093 4.017 1.00 0.00 C ATOM 495 CG LEU A 32 0.945 -7.994 5.135 1.00 0.00 C ATOM 496 CD1 LEU A 32 1.386 -7.162 6.329 1.00 0.00 C ATOM 497 CD2 LEU A 32 -0.116 -9.004 5.549 1.00 0.00 C ATOM 0 H LEU A 32 2.466 -7.404 2.676 1.00 0.00 H new ATOM 0 HA LEU A 32 0.049 -8.740 2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.034 -6.193 3.984 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.591 -6.779 4.275 1.00 0.00 H new ATOM 0 HG LEU A 32 1.811 -8.540 4.759 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.757 -7.821 7.114 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.179 -6.479 6.024 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.539 -6.589 6.706 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.275 -9.637 6.346 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.001 -8.477 5.906 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.383 -9.623 4.692 1.00 0.00 H new ATOM 509 N TYR A 33 -0.312 -5.648 1.546 1.00 0.00 N ATOM 510 CA TYR A 33 -1.163 -4.800 0.721 1.00 0.00 C ATOM 511 C TYR A 33 -1.645 -5.551 -0.517 1.00 0.00 C ATOM 512 O TYR A 33 -2.797 -5.417 -0.930 1.00 0.00 O ATOM 513 CB TYR A 33 -0.409 -3.537 0.303 1.00 0.00 C ATOM 514 CG TYR A 33 -1.149 -2.698 -0.714 1.00 0.00 C ATOM 515 CD1 TYR A 33 -1.144 -3.038 -2.061 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.855 -1.565 -0.327 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.819 -2.274 -2.993 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.534 -0.795 -1.252 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.512 -1.154 -2.584 1.00 0.00 C ATOM 520 OH TYR A 33 -3.186 -0.390 -3.510 1.00 0.00 O ATOM 0 H TYR A 33 0.490 -5.169 1.957 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.033 -4.517 1.314 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.213 -2.931 1.188 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.559 -3.822 -0.109 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.603 -3.915 -2.385 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.873 -1.281 0.715 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.804 -2.552 -4.036 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.078 0.082 -0.934 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.485 -0.960 -4.249 1.00 0.00 H new ATOM 530 N LYS A 34 -0.755 -6.343 -1.104 1.00 0.00 N ATOM 531 CA LYS A 34 -1.087 -7.119 -2.293 1.00 0.00 C ATOM 532 C LYS A 34 -1.938 -8.332 -1.932 1.00 0.00 C ATOM 533 O LYS A 34 -3.083 -8.452 -2.369 1.00 0.00 O ATOM 534 CB LYS A 34 0.190 -7.572 -3.005 1.00 0.00 C ATOM 535 CG LYS A 34 0.979 -6.431 -3.623 1.00 0.00 C ATOM 536 CD LYS A 34 2.403 -6.850 -3.948 1.00 0.00 C ATOM 537 CE LYS A 34 2.441 -7.868 -5.078 1.00 0.00 C ATOM 538 NZ LYS A 34 3.800 -7.986 -5.674 1.00 0.00 N ATOM 0 H LYS A 34 0.203 -6.465 -0.775 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.662 -6.481 -2.963 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.826 -8.098 -2.293 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.073 -8.286 -3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.481 -6.094 -4.532 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.995 -5.585 -2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.987 -5.973 -4.227 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.870 -7.274 -3.059 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.124 -8.841 -4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.729 -7.579 -5.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.783 -8.689 -6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.092 -7.064 -6.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.475 -8.287 -4.942 1.00 0.00 H new ATOM 552 N ASP A 35 -1.372 -9.228 -1.131 1.00 0.00 N ATOM 553 CA ASP A 35 -2.080 -10.431 -0.708 1.00 0.00 C ATOM 554 C ASP A 35 -3.519 -10.106 -0.318 1.00 0.00 C ATOM 555 O ASP A 35 -4.408 -10.951 -0.424 1.00 0.00 O ATOM 556 CB ASP A 35 -1.356 -11.089 0.467 1.00 0.00 C ATOM 557 CG ASP A 35 -1.784 -12.527 0.680 1.00 0.00 C ATOM 558 OD1 ASP A 35 -1.785 -13.298 -0.303 1.00 0.00 O ATOM 559 OD2 ASP A 35 -2.118 -12.883 1.829 1.00 0.00 O ATOM 0 H ASP A 35 -0.425 -9.144 -0.761 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.098 -11.126 -1.548 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.281 -11.055 0.292 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.549 -10.517 1.375 1.00 0.00 H new ATOM 564 N LEU A 36 -3.739 -8.877 0.136 1.00 0.00 N ATOM 565 CA LEU A 36 -5.070 -8.440 0.544 1.00 0.00 C ATOM 566 C LEU A 36 -5.775 -7.707 -0.593 1.00 0.00 C ATOM 567 O LEU A 36 -6.833 -8.131 -1.057 1.00 0.00 O ATOM 568 CB LEU A 36 -4.976 -7.531 1.771 1.00 0.00 C ATOM 569 CG LEU A 36 -4.173 -8.078 2.952 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.631 -6.940 3.802 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.030 -9.013 3.792 1.00 0.00 C ATOM 0 H LEU A 36 -3.014 -8.166 0.231 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.654 -9.325 0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.533 -6.584 1.464 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.987 -7.313 2.115 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.328 -8.645 2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.063 -7.349 4.637 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.981 -6.310 3.195 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.460 -6.344 4.184 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.442 -9.393 4.628 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.895 -8.470 4.173 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.368 -9.847 3.177 1.00 0.00 H new ATOM 583 N VAL A 37 -5.180 -6.605 -1.039 1.00 0.00 N ATOM 584 CA VAL A 37 -5.749 -5.815 -2.124 1.00 0.00 C ATOM 585 C VAL A 37 -5.763 -6.603 -3.429 1.00 0.00 C ATOM 586 O VAL A 37 -6.822 -6.851 -4.005 1.00 0.00 O ATOM 587 CB VAL A 37 -4.964 -4.506 -2.336 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.630 -3.652 -3.404 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.844 -3.740 -1.027 1.00 0.00 C ATOM 0 H VAL A 37 -4.304 -6.239 -0.665 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.773 -5.574 -1.837 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.960 -4.755 -2.678 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -5.062 -2.732 -3.540 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.660 -4.203 -4.344 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.646 -3.409 -3.094 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.287 -2.818 -1.195 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.839 -3.500 -0.654 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.320 -4.353 -0.294 1.00 0.00 H new ATOM 599 N VAL A 38 -4.580 -6.995 -3.890 1.00 0.00 N ATOM 600 CA VAL A 38 -4.456 -7.758 -5.127 1.00 0.00 C ATOM 601 C VAL A 38 -5.335 -9.003 -5.095 1.00 0.00 C ATOM 602 O VAL A 38 -5.730 -9.523 -6.139 1.00 0.00 O ATOM 603 CB VAL A 38 -2.997 -8.179 -5.382 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.909 -9.090 -6.597 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.112 -6.955 -5.558 1.00 0.00 C ATOM 0 H VAL A 38 -3.694 -6.797 -3.426 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.785 -7.106 -5.936 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.641 -8.734 -4.514 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.871 -9.377 -6.762 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.510 -9.983 -6.426 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.283 -8.563 -7.475 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.085 -7.272 -5.737 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.465 -6.370 -6.407 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.151 -6.345 -4.656 1.00 0.00 H new ATOM 615 N SER A 39 -5.639 -9.475 -3.891 1.00 0.00 N ATOM 616 CA SER A 39 -6.470 -10.662 -3.723 1.00 0.00 C ATOM 617 C SER A 39 -7.950 -10.294 -3.723 1.00 0.00 C ATOM 618 O SER A 39 -8.793 -11.068 -3.272 1.00 0.00 O ATOM 619 CB SER A 39 -6.112 -11.381 -2.421 1.00 0.00 C ATOM 620 OG SER A 39 -6.847 -12.585 -2.284 1.00 0.00 O ATOM 0 H SER A 39 -5.323 -9.054 -3.017 1.00 0.00 H new ATOM 0 HA SER A 39 -6.280 -11.330 -4.563 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.044 -11.599 -2.404 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.317 -10.728 -1.573 1.00 0.00 H new ATOM 0 HG SER A 39 -7.764 -12.446 -2.600 1.00 0.00 H new ATOM 626 N GLN A 40 -8.258 -9.105 -4.233 1.00 0.00 N ATOM 627 CA GLN A 40 -9.636 -8.633 -4.292 1.00 0.00 C ATOM 628 C GLN A 40 -10.333 -8.820 -2.949 1.00 0.00 C ATOM 629 O GLN A 40 -11.520 -9.145 -2.893 1.00 0.00 O ATOM 630 CB GLN A 40 -10.405 -9.375 -5.387 1.00 0.00 C ATOM 631 CG GLN A 40 -9.791 -9.226 -6.769 1.00 0.00 C ATOM 632 CD GLN A 40 -10.638 -9.858 -7.856 1.00 0.00 C ATOM 633 OE1 GLN A 40 -11.820 -9.544 -7.999 1.00 0.00 O ATOM 634 NE2 GLN A 40 -10.037 -10.756 -8.628 1.00 0.00 N ATOM 0 H GLN A 40 -7.572 -8.452 -4.611 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.619 -7.569 -4.527 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.453 -10.434 -5.132 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.431 -9.007 -5.413 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.655 -8.167 -6.989 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.801 -9.682 -6.774 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.055 -10.986 -8.474 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.557 -11.216 -9.375 1.00 0.00 H new ATOM 643 N VAL A 41 -9.589 -8.614 -1.867 1.00 0.00 N ATOM 644 CA VAL A 41 -10.135 -8.759 -0.523 1.00 0.00 C ATOM 645 C VAL A 41 -10.484 -7.402 0.078 1.00 0.00 C ATOM 646 O VAL A 41 -11.481 -7.264 0.787 1.00 0.00 O ATOM 647 CB VAL A 41 -9.146 -9.482 0.410 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.720 -9.591 1.815 1.00 0.00 C ATOM 649 CG2 VAL A 41 -8.802 -10.857 -0.142 1.00 0.00 C ATOM 0 H VAL A 41 -8.605 -8.346 -1.895 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.042 -9.357 -0.613 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.228 -8.896 0.463 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.007 -10.105 2.460 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.912 -8.593 2.208 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.653 -10.154 1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.102 -11.354 0.530 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.711 -11.453 -0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.346 -10.750 -1.126 1.00 0.00 H new ATOM 659 N ILE A 42 -9.658 -6.403 -0.212 1.00 0.00 N ATOM 660 CA ILE A 42 -9.880 -5.056 0.299 1.00 0.00 C ATOM 661 C ILE A 42 -9.327 -4.006 -0.659 1.00 0.00 C ATOM 662 O ILE A 42 -8.667 -4.337 -1.644 1.00 0.00 O ATOM 663 CB ILE A 42 -9.231 -4.864 1.682 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.709 -4.976 1.576 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.775 -5.886 2.669 1.00 0.00 C ATOM 666 CD1 ILE A 42 -6.973 -4.329 2.728 1.00 0.00 C ATOM 0 H ILE A 42 -8.829 -6.501 -0.798 1.00 0.00 H new ATOM 0 HA ILE A 42 -10.959 -4.928 0.392 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.478 -3.867 2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.433 -6.029 1.525 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.383 -4.516 0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.307 -5.737 3.642 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -10.854 -5.763 2.763 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.555 -6.891 2.310 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.899 -4.447 2.586 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.219 -3.268 2.767 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.270 -4.805 3.663 1.00 0.00 H new ATOM 678 N SER A 43 -9.601 -2.740 -0.363 1.00 0.00 N ATOM 679 CA SER A 43 -9.132 -1.641 -1.200 1.00 0.00 C ATOM 680 C SER A 43 -7.927 -0.952 -0.567 1.00 0.00 C ATOM 681 O SER A 43 -7.760 -0.965 0.652 1.00 0.00 O ATOM 682 CB SER A 43 -10.256 -0.626 -1.421 1.00 0.00 C ATOM 683 OG SER A 43 -11.281 -1.170 -2.236 1.00 0.00 O ATOM 0 H SER A 43 -10.145 -2.449 0.449 1.00 0.00 H new ATOM 0 HA SER A 43 -8.829 -2.053 -2.162 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.673 -0.325 -0.460 1.00 0.00 H new ATOM 0 HB3 SER A 43 -9.853 0.272 -1.889 1.00 0.00 H new ATOM 0 HG SER A 43 -11.988 -0.503 -2.361 1.00 0.00 H new ATOM 689 N ALA A 44 -7.090 -0.351 -1.405 1.00 0.00 N ATOM 690 CA ALA A 44 -5.901 0.346 -0.930 1.00 0.00 C ATOM 691 C ALA A 44 -6.222 1.217 0.280 1.00 0.00 C ATOM 692 O ALA A 44 -5.445 1.284 1.231 1.00 0.00 O ATOM 693 CB ALA A 44 -5.301 1.188 -2.045 1.00 0.00 C ATOM 0 H ALA A 44 -7.213 -0.333 -2.417 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.170 -0.402 -0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.414 1.702 -1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.025 0.543 -2.880 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.033 1.923 -2.380 1.00 0.00 H new ATOM 699 N GLU A 45 -7.372 1.884 0.235 1.00 0.00 N ATOM 700 CA GLU A 45 -7.794 2.752 1.327 1.00 0.00 C ATOM 701 C GLU A 45 -7.936 1.963 2.626 1.00 0.00 C ATOM 702 O GLU A 45 -7.589 2.451 3.701 1.00 0.00 O ATOM 703 CB GLU A 45 -9.121 3.433 0.984 1.00 0.00 C ATOM 704 CG GLU A 45 -8.971 4.620 0.047 1.00 0.00 C ATOM 705 CD GLU A 45 -8.319 5.814 0.717 1.00 0.00 C ATOM 706 OE1 GLU A 45 -8.812 6.238 1.783 1.00 0.00 O ATOM 707 OE2 GLU A 45 -7.316 6.323 0.175 1.00 0.00 O ATOM 0 H GLU A 45 -8.027 1.839 -0.546 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.028 3.515 1.467 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.788 2.702 0.527 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.598 3.766 1.906 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.376 4.323 -0.817 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.953 4.909 -0.327 1.00 0.00 H new ATOM 714 N GLU A 46 -8.448 0.742 2.516 1.00 0.00 N ATOM 715 CA GLU A 46 -8.637 -0.114 3.682 1.00 0.00 C ATOM 716 C GLU A 46 -7.299 -0.444 4.337 1.00 0.00 C ATOM 717 O GLU A 46 -7.141 -0.314 5.551 1.00 0.00 O ATOM 718 CB GLU A 46 -9.355 -1.405 3.283 1.00 0.00 C ATOM 719 CG GLU A 46 -10.864 -1.258 3.184 1.00 0.00 C ATOM 720 CD GLU A 46 -11.462 -0.558 4.389 1.00 0.00 C ATOM 721 OE1 GLU A 46 -11.073 -0.896 5.526 1.00 0.00 O ATOM 722 OE2 GLU A 46 -12.320 0.329 4.194 1.00 0.00 O ATOM 0 H GLU A 46 -8.739 0.323 1.633 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.251 0.427 4.403 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -8.968 -1.744 2.322 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -9.121 -2.181 4.012 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -11.112 -0.698 2.283 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -11.315 -2.245 3.081 1.00 0.00 H new ATOM 729 N PHE A 47 -6.339 -0.872 3.525 1.00 0.00 N ATOM 730 CA PHE A 47 -5.014 -1.222 4.025 1.00 0.00 C ATOM 731 C PHE A 47 -4.427 -0.084 4.854 1.00 0.00 C ATOM 732 O PHE A 47 -4.087 -0.266 6.023 1.00 0.00 O ATOM 733 CB PHE A 47 -4.079 -1.556 2.861 1.00 0.00 C ATOM 734 CG PHE A 47 -2.734 -2.060 3.299 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.556 -3.391 3.641 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.647 -1.204 3.369 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.319 -3.859 4.044 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.408 -1.666 3.771 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.244 -2.995 4.110 1.00 0.00 C ATOM 0 H PHE A 47 -6.453 -0.985 2.518 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.114 -2.099 4.665 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.552 -2.308 2.230 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.942 -0.665 2.248 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.394 -4.071 3.592 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.769 -0.164 3.106 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.194 -4.899 4.307 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.431 -0.988 3.820 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.723 -3.358 4.426 1.00 0.00 H new ATOM 749 N TRP A 48 -4.311 1.088 4.240 1.00 0.00 N ATOM 750 CA TRP A 48 -3.765 2.256 4.921 1.00 0.00 C ATOM 751 C TRP A 48 -4.713 2.744 6.011 1.00 0.00 C ATOM 752 O TRP A 48 -4.278 3.265 7.037 1.00 0.00 O ATOM 753 CB TRP A 48 -3.500 3.379 3.918 1.00 0.00 C ATOM 754 CG TRP A 48 -2.524 2.999 2.845 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.751 2.987 1.498 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.169 2.576 3.030 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.619 2.580 0.835 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.634 2.323 1.751 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.356 2.387 4.150 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.677 1.891 1.566 1.00 0.00 C ATOM 761 CZ3 TRP A 48 0.945 1.958 3.964 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.451 1.715 2.680 1.00 0.00 C ATOM 0 H TRP A 48 -4.588 1.255 3.272 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.824 1.966 5.388 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.442 3.673 3.455 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.121 4.251 4.451 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.683 3.258 1.024 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.527 2.485 -0.176 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.737 2.573 5.143 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.069 1.702 0.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.582 1.808 4.823 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.472 1.382 2.568 1.00 0.00 H new ATOM 773 N ALA A 49 -6.011 2.573 5.780 1.00 0.00 N ATOM 774 CA ALA A 49 -7.020 2.994 6.744 1.00 0.00 C ATOM 775 C ALA A 49 -6.551 2.747 8.174 1.00 0.00 C ATOM 776 O ALA A 49 -6.547 3.657 9.001 1.00 0.00 O ATOM 777 CB ALA A 49 -8.333 2.270 6.484 1.00 0.00 C ATOM 0 H ALA A 49 -6.388 2.146 4.934 1.00 0.00 H new ATOM 0 HA ALA A 49 -7.178 4.066 6.622 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -9.077 2.594 7.211 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.683 2.502 5.478 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.180 1.195 6.576 1.00 0.00 H new