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 Set 1.1: A 31 GLN : amide:sc= -0.948 K(o=-2.3,f=0.23) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -116:sc= -1.38 (180deg=-1.4) USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -0.208 (180deg=-0.585) USER MOD Single : A 20 ASN : amide:sc= -2.55! C(o=-2.5!,f=-9.2!) USER MOD Single : A 22 MET CE :methyl -166:sc= -1.35 (180deg=-1.95) USER MOD Single : A 24 GLN : amide:sc= -0.646 K(o=-0.65,f=-4.4!) USER MOD Single : A 33 TYR OH : rot 30:sc= 0 USER MOD Single : A 39 SER OG : rot -40:sc= 0.256 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 3.012 7.671 1.786 1.00 0.00 N ATOM 265 CA LYS A 19 2.603 6.277 1.912 1.00 0.00 C ATOM 266 C LYS A 19 3.562 5.358 1.163 1.00 0.00 C ATOM 267 O LYS A 19 4.039 4.364 1.710 1.00 0.00 O ATOM 268 CB LYS A 19 1.181 6.091 1.378 1.00 0.00 C ATOM 269 CG LYS A 19 0.137 6.896 2.133 1.00 0.00 C ATOM 270 CD LYS A 19 -1.089 7.162 1.276 1.00 0.00 C ATOM 271 CE LYS A 19 -2.078 6.009 1.345 1.00 0.00 C ATOM 272 NZ LYS A 19 -3.000 6.138 2.508 1.00 0.00 N ATOM 0 HA LYS A 19 2.626 6.013 2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.157 6.376 0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.919 5.034 1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.158 6.358 3.034 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.569 7.843 2.455 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.574 8.080 1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.784 7.320 0.242 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.659 5.973 0.423 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.534 5.067 1.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.780 5.457 2.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.479 5.944 3.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.386 7.103 2.540 1.00 0.00 H new ATOM 286 N ASN A 20 3.843 5.698 -0.091 1.00 0.00 N ATOM 287 CA ASN A 20 4.747 4.904 -0.914 1.00 0.00 C ATOM 288 C ASN A 20 6.157 4.906 -0.332 1.00 0.00 C ATOM 289 O ASN A 20 6.802 3.862 -0.237 1.00 0.00 O ATOM 290 CB ASN A 20 4.773 5.443 -2.346 1.00 0.00 C ATOM 291 CG ASN A 20 3.715 4.804 -3.224 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.226 3.713 -2.931 1.00 0.00 O ATOM 293 ND2 ASN A 20 3.357 5.482 -4.308 1.00 0.00 N ATOM 0 H ASN A 20 3.457 6.518 -0.559 1.00 0.00 H new ATOM 0 HA ASN A 20 4.380 3.878 -0.926 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.622 6.522 -2.328 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.757 5.266 -2.780 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.650 5.102 -4.937 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.789 6.383 -4.512 1.00 0.00 H new ATOM 300 N ARG A 21 6.629 6.087 0.056 1.00 0.00 N ATOM 301 CA ARG A 21 7.962 6.225 0.629 1.00 0.00 C ATOM 302 C ARG A 21 8.270 5.071 1.578 1.00 0.00 C ATOM 303 O ARG A 21 9.420 4.656 1.714 1.00 0.00 O ATOM 304 CB ARG A 21 8.085 7.557 1.372 1.00 0.00 C ATOM 305 CG ARG A 21 9.520 8.027 1.545 1.00 0.00 C ATOM 306 CD ARG A 21 10.028 8.738 0.300 1.00 0.00 C ATOM 307 NE ARG A 21 9.453 10.073 0.160 1.00 0.00 N ATOM 308 CZ ARG A 21 9.744 11.088 0.966 1.00 0.00 C ATOM 309 NH1 ARG A 21 10.599 10.920 1.966 1.00 0.00 N ATOM 310 NH2 ARG A 21 9.180 12.273 0.774 1.00 0.00 N ATOM 0 H ARG A 21 6.108 6.961 -0.016 1.00 0.00 H new ATOM 0 HA ARG A 21 8.684 6.203 -0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.525 8.319 0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.622 7.460 2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.583 8.700 2.400 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.160 7.172 1.764 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.114 8.814 0.344 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.785 8.144 -0.581 1.00 0.00 H new ATOM 0 HE ARG A 21 8.791 10.235 -0.599 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.034 10.010 2.117 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.821 11.701 2.584 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.522 12.406 0.006 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.405 13.051 1.394 1.00 0.00 H new ATOM 324 N MET A 22 7.233 4.557 2.232 1.00 0.00 N ATOM 325 CA MET A 22 7.392 3.450 3.168 1.00 0.00 C ATOM 326 C MET A 22 7.485 2.120 2.426 1.00 0.00 C ATOM 327 O MET A 22 8.237 1.229 2.820 1.00 0.00 O ATOM 328 CB MET A 22 6.225 3.417 4.155 1.00 0.00 C ATOM 329 CG MET A 22 6.236 4.567 5.149 1.00 0.00 C ATOM 330 SD MET A 22 5.053 4.338 6.490 1.00 0.00 S ATOM 331 CE MET A 22 3.651 3.674 5.595 1.00 0.00 C ATOM 0 H MET A 22 6.274 4.889 2.131 1.00 0.00 H new ATOM 0 HA MET A 22 8.320 3.603 3.720 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.288 3.438 3.598 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.249 2.475 4.702 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.237 4.671 5.567 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.011 5.496 4.626 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.764 3.712 6.228 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.480 4.265 4.695 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.854 2.640 5.316 1.00 0.00 H new ATOM 341 N LEU A 23 6.715 1.993 1.350 1.00 0.00 N ATOM 342 CA LEU A 23 6.710 0.772 0.553 1.00 0.00 C ATOM 343 C LEU A 23 8.047 0.578 -0.155 1.00 0.00 C ATOM 344 O LEU A 23 8.591 -0.525 -0.182 1.00 0.00 O ATOM 345 CB LEU A 23 5.577 0.814 -0.474 1.00 0.00 C ATOM 346 CG LEU A 23 4.168 1.008 0.089 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.222 1.495 -0.998 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.656 -0.286 0.703 1.00 0.00 C ATOM 0 H LEU A 23 6.086 2.721 1.010 1.00 0.00 H new ATOM 0 HA LEU A 23 6.551 -0.071 1.226 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.780 1.622 -1.177 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.595 -0.116 -1.043 1.00 0.00 H new ATOM 0 HG LEU A 23 4.211 1.766 0.872 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.224 1.628 -0.579 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.580 2.446 -1.392 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.183 0.761 -1.803 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.652 -0.129 1.098 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.628 -1.064 -0.060 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.320 -0.593 1.511 1.00 0.00 H new ATOM 360 N GLN A 24 8.571 1.659 -0.725 1.00 0.00 N ATOM 361 CA GLN A 24 9.845 1.607 -1.432 1.00 0.00 C ATOM 362 C GLN A 24 10.952 1.087 -0.521 1.00 0.00 C ATOM 363 O GLN A 24 11.868 0.400 -0.973 1.00 0.00 O ATOM 364 CB GLN A 24 10.214 2.993 -1.963 1.00 0.00 C ATOM 365 CG GLN A 24 10.518 4.003 -0.869 1.00 0.00 C ATOM 366 CD GLN A 24 11.362 5.162 -1.362 1.00 0.00 C ATOM 367 OE1 GLN A 24 10.900 6.301 -1.420 1.00 0.00 O ATOM 368 NE2 GLN A 24 12.609 4.876 -1.721 1.00 0.00 N ATOM 0 H GLN A 24 8.133 2.580 -0.711 1.00 0.00 H new ATOM 0 HA GLN A 24 9.738 0.920 -2.272 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.083 2.904 -2.615 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.394 3.369 -2.575 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.582 4.387 -0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.037 3.502 -0.052 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.951 3.917 -1.657 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.224 5.615 -2.061 1.00 0.00 H new ATOM 377 N GLU A 25 10.861 1.421 0.762 1.00 0.00 N ATOM 378 CA GLU A 25 11.857 0.988 1.736 1.00 0.00 C ATOM 379 C GLU A 25 11.425 -0.308 2.417 1.00 0.00 C ATOM 380 O GLU A 25 12.260 -1.099 2.857 1.00 0.00 O ATOM 381 CB GLU A 25 12.084 2.077 2.786 1.00 0.00 C ATOM 382 CG GLU A 25 13.001 3.194 2.316 1.00 0.00 C ATOM 383 CD GLU A 25 13.583 3.993 3.465 1.00 0.00 C ATOM 384 OE1 GLU A 25 12.845 4.264 4.435 1.00 0.00 O ATOM 385 OE2 GLU A 25 14.779 4.347 3.395 1.00 0.00 O ATOM 0 H GLU A 25 10.109 1.989 1.151 1.00 0.00 H new ATOM 0 HA GLU A 25 12.791 0.806 1.205 1.00 0.00 H new ATOM 0 HB2 GLU A 25 11.122 2.503 3.069 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.508 1.623 3.682 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.813 2.769 1.726 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.446 3.862 1.658 1.00 0.00 H new ATOM 392 N ASP A 26 10.116 -0.518 2.500 1.00 0.00 N ATOM 393 CA ASP A 26 9.572 -1.717 3.126 1.00 0.00 C ATOM 394 C ASP A 26 9.003 -2.667 2.077 1.00 0.00 C ATOM 395 O ASP A 26 7.800 -2.691 1.813 1.00 0.00 O ATOM 396 CB ASP A 26 8.486 -1.342 4.136 1.00 0.00 C ATOM 397 CG ASP A 26 8.244 -2.436 5.158 1.00 0.00 C ATOM 398 OD1 ASP A 26 8.192 -3.619 4.761 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.108 -2.108 6.355 1.00 0.00 O ATOM 0 H ASP A 26 9.412 0.127 2.141 1.00 0.00 H new ATOM 0 HA ASP A 26 10.383 -2.225 3.648 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.773 -0.425 4.651 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.557 -1.132 3.606 1.00 0.00 H new ATOM 404 N PRO A 27 9.885 -3.470 1.464 1.00 0.00 N ATOM 405 CA PRO A 27 9.494 -4.436 0.434 1.00 0.00 C ATOM 406 C PRO A 27 8.687 -5.597 1.005 1.00 0.00 C ATOM 407 O PRO A 27 8.061 -6.355 0.264 1.00 0.00 O ATOM 408 CB PRO A 27 10.834 -4.934 -0.113 1.00 0.00 C ATOM 409 CG PRO A 27 11.799 -4.727 1.003 1.00 0.00 C ATOM 410 CD PRO A 27 11.334 -3.495 1.729 1.00 0.00 C ATOM 0 HA PRO A 27 8.850 -3.987 -0.322 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.779 -5.984 -0.399 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.131 -4.377 -1.001 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.816 -5.590 1.669 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.813 -4.597 0.624 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.546 -3.553 2.797 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.827 -2.598 1.354 1.00 0.00 H new ATOM 418 N VAL A 28 8.706 -5.731 2.328 1.00 0.00 N ATOM 419 CA VAL A 28 7.975 -6.800 2.998 1.00 0.00 C ATOM 420 C VAL A 28 6.513 -6.420 3.202 1.00 0.00 C ATOM 421 O VAL A 28 5.614 -7.237 2.996 1.00 0.00 O ATOM 422 CB VAL A 28 8.602 -7.137 4.364 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.767 -8.179 5.092 1.00 0.00 C ATOM 424 CG2 VAL A 28 10.035 -7.618 4.188 1.00 0.00 C ATOM 0 H VAL A 28 9.219 -5.113 2.956 1.00 0.00 H new ATOM 0 HA VAL A 28 8.033 -7.677 2.353 1.00 0.00 H new ATOM 0 HB VAL A 28 8.619 -6.231 4.970 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.225 -8.405 6.055 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.760 -7.792 5.251 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.716 -9.088 4.493 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.463 -7.852 5.163 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.045 -8.512 3.564 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.625 -6.836 3.711 1.00 0.00 H new ATOM 434 N LEU A 29 6.281 -5.177 3.608 1.00 0.00 N ATOM 435 CA LEU A 29 4.926 -4.688 3.840 1.00 0.00 C ATOM 436 C LEU A 29 4.121 -4.680 2.545 1.00 0.00 C ATOM 437 O LEU A 29 2.932 -5.000 2.538 1.00 0.00 O ATOM 438 CB LEU A 29 4.966 -3.280 4.438 1.00 0.00 C ATOM 439 CG LEU A 29 3.618 -2.576 4.587 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.897 -3.061 5.835 1.00 0.00 C ATOM 441 CD2 LEU A 29 3.806 -1.066 4.630 1.00 0.00 C ATOM 0 H LEU A 29 7.013 -4.489 3.783 1.00 0.00 H new ATOM 0 HA LEU A 29 4.439 -5.362 4.545 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.434 -3.338 5.421 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.610 -2.660 3.814 1.00 0.00 H new ATOM 0 HG LEU A 29 3.005 -2.821 3.720 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.939 -2.548 5.924 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.728 -4.135 5.763 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.506 -2.847 6.713 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.835 -0.581 4.736 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.438 -0.802 5.478 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.279 -0.732 3.707 1.00 0.00 H new ATOM 453 N PHE A 30 4.777 -4.313 1.449 1.00 0.00 N ATOM 454 CA PHE A 30 4.123 -4.264 0.146 1.00 0.00 C ATOM 455 C PHE A 30 3.323 -5.538 -0.109 1.00 0.00 C ATOM 456 O PHE A 30 2.204 -5.489 -0.619 1.00 0.00 O ATOM 457 CB PHE A 30 5.160 -4.069 -0.962 1.00 0.00 C ATOM 458 CG PHE A 30 4.563 -3.643 -2.273 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.604 -2.644 -2.321 1.00 0.00 C ATOM 460 CD2 PHE A 30 4.960 -4.242 -3.457 1.00 0.00 C ATOM 461 CE1 PHE A 30 3.053 -2.249 -3.525 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.413 -3.851 -4.665 1.00 0.00 C ATOM 463 CZ PHE A 30 3.458 -2.855 -4.699 1.00 0.00 C ATOM 0 H PHE A 30 5.761 -4.045 1.437 1.00 0.00 H new ATOM 0 HA PHE A 30 3.436 -3.418 0.144 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.886 -3.321 -0.642 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.706 -5.001 -1.106 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.283 -2.168 -1.406 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.705 -5.023 -3.436 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.307 -1.468 -3.548 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.733 -4.325 -5.581 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.028 -2.550 -5.642 1.00 0.00 H new ATOM 473 N GLN A 31 3.906 -6.677 0.250 1.00 0.00 N ATOM 474 CA GLN A 31 3.249 -7.965 0.059 1.00 0.00 C ATOM 475 C GLN A 31 1.823 -7.934 0.600 1.00 0.00 C ATOM 476 O GLN A 31 0.865 -8.186 -0.131 1.00 0.00 O ATOM 477 CB GLN A 31 4.045 -9.075 0.748 1.00 0.00 C ATOM 478 CG GLN A 31 3.496 -10.468 0.487 1.00 0.00 C ATOM 479 CD GLN A 31 3.848 -10.986 -0.893 1.00 0.00 C ATOM 480 OE1 GLN A 31 4.762 -11.796 -1.050 1.00 0.00 O ATOM 481 NE2 GLN A 31 3.123 -10.520 -1.903 1.00 0.00 N ATOM 0 H GLN A 31 4.832 -6.734 0.675 1.00 0.00 H new ATOM 0 HA GLN A 31 3.208 -8.168 -1.011 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.080 -9.032 0.410 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.053 -8.892 1.822 1.00 0.00 H new ATOM 0 HG2 GLN A 31 3.886 -11.154 1.239 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.412 -10.454 0.600 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.375 -9.850 -1.727 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.314 -10.833 -2.855 1.00 0.00 H new ATOM 490 N LEU A 32 1.690 -7.623 1.885 1.00 0.00 N ATOM 491 CA LEU A 32 0.381 -7.559 2.525 1.00 0.00 C ATOM 492 C LEU A 32 -0.588 -6.718 1.699 1.00 0.00 C ATOM 493 O LEU A 32 -1.677 -7.173 1.349 1.00 0.00 O ATOM 494 CB LEU A 32 0.508 -6.976 3.933 1.00 0.00 C ATOM 495 CG LEU A 32 1.239 -7.845 4.956 1.00 0.00 C ATOM 496 CD1 LEU A 32 1.502 -7.061 6.233 1.00 0.00 C ATOM 497 CD2 LEU A 32 0.438 -9.104 5.257 1.00 0.00 C ATOM 0 H LEU A 32 2.473 -7.411 2.504 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.013 -8.573 2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.026 -6.019 3.863 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.493 -6.770 4.311 1.00 0.00 H new ATOM 0 HG LEU A 32 2.198 -8.141 4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.023 -7.696 6.949 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.117 -6.190 6.005 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.554 -6.734 6.661 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.974 -9.710 5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.536 -8.828 5.660 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.302 -9.677 4.340 1.00 0.00 H new ATOM 509 N TYR A 33 -0.184 -5.491 1.391 1.00 0.00 N ATOM 510 CA TYR A 33 -1.016 -4.587 0.607 1.00 0.00 C ATOM 511 C TYR A 33 -1.534 -5.276 -0.652 1.00 0.00 C ATOM 512 O TYR A 33 -2.666 -5.049 -1.078 1.00 0.00 O ATOM 513 CB TYR A 33 -0.227 -3.333 0.228 1.00 0.00 C ATOM 514 CG TYR A 33 -0.918 -2.471 -0.805 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.881 -2.804 -2.153 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.608 -1.325 -0.432 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.511 -2.019 -3.100 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.242 -0.535 -1.371 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.190 -0.886 -2.704 1.00 0.00 C ATOM 520 OH TYR A 33 -2.819 -0.102 -3.644 1.00 0.00 O ATOM 0 H TYR A 33 0.715 -5.100 1.672 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.871 -4.299 1.219 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.051 -2.740 1.125 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.750 -3.630 -0.154 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.351 -3.691 -2.466 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.650 -1.047 0.611 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.472 -2.291 -4.144 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.775 0.352 -1.063 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.109 -0.661 -4.395 1.00 0.00 H new ATOM 530 N LYS A 34 -0.695 -6.121 -1.243 1.00 0.00 N ATOM 531 CA LYS A 34 -1.065 -6.847 -2.452 1.00 0.00 C ATOM 532 C LYS A 34 -1.962 -8.035 -2.120 1.00 0.00 C ATOM 533 O LYS A 34 -3.121 -8.085 -2.533 1.00 0.00 O ATOM 534 CB LYS A 34 0.188 -7.329 -3.186 1.00 0.00 C ATOM 535 CG LYS A 34 1.046 -6.201 -3.732 1.00 0.00 C ATOM 536 CD LYS A 34 2.513 -6.592 -3.787 1.00 0.00 C ATOM 537 CE LYS A 34 2.769 -7.643 -4.857 1.00 0.00 C ATOM 538 NZ LYS A 34 2.472 -9.018 -4.366 1.00 0.00 N ATOM 0 H LYS A 34 0.246 -6.320 -0.904 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.618 -6.167 -3.099 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.788 -7.933 -2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.111 -7.978 -4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.703 -5.932 -4.731 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.928 -5.317 -3.106 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.119 -5.709 -3.990 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.825 -6.976 -2.816 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.154 -7.429 -5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.809 -7.589 -5.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.347 -9.580 -4.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.083 -8.966 -3.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.778 -9.469 -4.996 1.00 0.00 H new ATOM 552 N ASP A 35 -1.420 -8.989 -1.371 1.00 0.00 N ATOM 553 CA ASP A 35 -2.172 -10.176 -0.982 1.00 0.00 C ATOM 554 C ASP A 35 -3.585 -9.804 -0.544 1.00 0.00 C ATOM 555 O ASP A 35 -4.496 -10.633 -0.580 1.00 0.00 O ATOM 556 CB ASP A 35 -1.452 -10.914 0.148 1.00 0.00 C ATOM 557 CG ASP A 35 -0.443 -11.920 -0.369 1.00 0.00 C ATOM 558 OD1 ASP A 35 0.394 -11.540 -1.215 1.00 0.00 O ATOM 559 OD2 ASP A 35 -0.488 -13.086 0.074 1.00 0.00 O ATOM 0 H ASP A 35 -0.462 -8.963 -1.021 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.241 -10.833 -1.849 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.945 -10.190 0.786 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.186 -11.427 0.769 1.00 0.00 H new ATOM 564 N LEU A 36 -3.761 -8.554 -0.130 1.00 0.00 N ATOM 565 CA LEU A 36 -5.064 -8.072 0.316 1.00 0.00 C ATOM 566 C LEU A 36 -5.750 -7.264 -0.780 1.00 0.00 C ATOM 567 O LEU A 36 -6.870 -7.574 -1.186 1.00 0.00 O ATOM 568 CB LEU A 36 -4.909 -7.217 1.576 1.00 0.00 C ATOM 569 CG LEU A 36 -4.400 -7.943 2.821 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.687 -6.973 3.750 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.550 -8.630 3.545 1.00 0.00 C ATOM 0 H LEU A 36 -3.018 -7.856 -0.094 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.685 -8.938 0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.226 -6.398 1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.876 -6.771 1.810 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.687 -8.705 2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.332 -7.508 4.631 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.839 -6.527 3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.378 -6.188 4.056 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.169 -9.142 4.429 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.287 -7.885 3.846 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.018 -9.355 2.879 1.00 0.00 H new ATOM 583 N VAL A 37 -5.070 -6.225 -1.256 1.00 0.00 N ATOM 584 CA VAL A 37 -5.612 -5.374 -2.308 1.00 0.00 C ATOM 585 C VAL A 37 -5.616 -6.095 -3.652 1.00 0.00 C ATOM 586 O VAL A 37 -6.652 -6.203 -4.308 1.00 0.00 O ATOM 587 CB VAL A 37 -4.810 -4.066 -2.441 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.470 -3.134 -3.446 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.667 -3.389 -1.087 1.00 0.00 C ATOM 0 H VAL A 37 -4.143 -5.953 -0.929 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.637 -5.135 -2.025 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.812 -4.308 -2.808 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.889 -2.215 -3.526 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.514 -3.622 -4.420 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.480 -2.896 -3.113 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.098 -2.466 -1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.655 -3.159 -0.689 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.145 -4.056 -0.400 1.00 0.00 H new ATOM 599 N VAL A 38 -4.449 -6.587 -4.056 1.00 0.00 N ATOM 600 CA VAL A 38 -4.317 -7.299 -5.321 1.00 0.00 C ATOM 601 C VAL A 38 -5.227 -8.521 -5.361 1.00 0.00 C ATOM 602 O VAL A 38 -5.540 -9.040 -6.433 1.00 0.00 O ATOM 603 CB VAL A 38 -2.863 -7.748 -5.563 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.787 -8.693 -6.752 1.00 0.00 C ATOM 605 CG2 VAL A 38 -1.961 -6.541 -5.772 1.00 0.00 C ATOM 0 H VAL A 38 -3.582 -6.505 -3.525 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.611 -6.604 -6.108 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.515 -8.285 -4.680 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.753 -8.999 -6.908 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.401 -9.573 -6.558 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.153 -8.185 -7.644 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.938 -6.876 -5.941 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.305 -5.975 -6.637 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.993 -5.906 -4.887 1.00 0.00 H new ATOM 615 N SER A 39 -5.651 -8.976 -4.186 1.00 0.00 N ATOM 616 CA SER A 39 -6.524 -10.140 -4.087 1.00 0.00 C ATOM 617 C SER A 39 -7.991 -9.726 -4.161 1.00 0.00 C ATOM 618 O SER A 39 -8.888 -10.561 -4.044 1.00 0.00 O ATOM 619 CB SER A 39 -6.260 -10.891 -2.780 1.00 0.00 C ATOM 620 OG SER A 39 -6.834 -12.186 -2.812 1.00 0.00 O ATOM 0 H SER A 39 -5.404 -8.556 -3.290 1.00 0.00 H new ATOM 0 HA SER A 39 -6.307 -10.799 -4.927 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.186 -10.970 -2.613 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.672 -10.327 -1.943 1.00 0.00 H new ATOM 0 HG SER A 39 -7.715 -12.143 -3.240 1.00 0.00 H new ATOM 626 N GLN A 40 -8.225 -8.433 -4.357 1.00 0.00 N ATOM 627 CA GLN A 40 -9.583 -7.908 -4.447 1.00 0.00 C ATOM 628 C GLN A 40 -10.339 -8.128 -3.140 1.00 0.00 C ATOM 629 O GLN A 40 -11.564 -8.240 -3.132 1.00 0.00 O ATOM 630 CB GLN A 40 -10.333 -8.572 -5.602 1.00 0.00 C ATOM 631 CG GLN A 40 -9.697 -8.327 -6.961 1.00 0.00 C ATOM 632 CD GLN A 40 -10.589 -8.758 -8.109 1.00 0.00 C ATOM 633 OE1 GLN A 40 -11.636 -8.158 -8.356 1.00 0.00 O ATOM 634 NE2 GLN A 40 -10.179 -9.804 -8.818 1.00 0.00 N ATOM 0 H GLN A 40 -7.493 -7.730 -4.457 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.520 -6.836 -4.633 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.383 -9.646 -5.422 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.359 -8.203 -5.618 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.466 -7.267 -7.064 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.752 -8.867 -7.018 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.305 -10.271 -8.578 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.739 -10.140 -9.602 1.00 0.00 H new ATOM 643 N VAL A 41 -9.599 -8.189 -2.038 1.00 0.00 N ATOM 644 CA VAL A 41 -10.200 -8.395 -0.725 1.00 0.00 C ATOM 645 C VAL A 41 -10.574 -7.067 -0.078 1.00 0.00 C ATOM 646 O VAL A 41 -11.602 -6.959 0.592 1.00 0.00 O ATOM 647 CB VAL A 41 -9.248 -9.161 0.214 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.775 -9.140 1.640 1.00 0.00 C ATOM 649 CG2 VAL A 41 -9.057 -10.589 -0.272 1.00 0.00 C ATOM 0 H VAL A 41 -8.583 -8.099 -2.028 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.102 -8.988 -0.879 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.277 -8.665 0.204 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.090 -9.686 2.289 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.856 -8.108 1.983 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.758 -9.611 1.672 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.382 -11.116 0.403 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -10.020 -11.098 -0.292 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.632 -10.578 -1.275 1.00 0.00 H new ATOM 659 N ILE A 42 -9.734 -6.058 -0.282 1.00 0.00 N ATOM 660 CA ILE A 42 -9.978 -4.735 0.281 1.00 0.00 C ATOM 661 C ILE A 42 -9.428 -3.641 -0.627 1.00 0.00 C ATOM 662 O ILE A 42 -8.794 -3.925 -1.644 1.00 0.00 O ATOM 663 CB ILE A 42 -9.347 -4.593 1.678 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.893 -5.070 1.656 1.00 0.00 C ATOM 665 CG2 ILE A 42 -10.151 -5.376 2.705 1.00 0.00 C ATOM 666 CD1 ILE A 42 -7.060 -4.519 2.792 1.00 0.00 C ATOM 0 H ILE A 42 -8.879 -6.131 -0.833 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.059 -4.623 0.367 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.360 -3.540 1.961 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.876 -6.159 1.698 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.438 -4.780 0.709 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.692 -5.266 3.687 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -11.171 -4.994 2.736 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -10.166 -6.430 2.428 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.041 -4.899 2.714 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.047 -3.430 2.739 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.491 -4.831 3.744 1.00 0.00 H new ATOM 678 N SER A 43 -9.672 -2.390 -0.253 1.00 0.00 N ATOM 679 CA SER A 43 -9.203 -1.252 -1.034 1.00 0.00 C ATOM 680 C SER A 43 -8.007 -0.586 -0.360 1.00 0.00 C ATOM 681 O SER A 43 -7.829 -0.687 0.854 1.00 0.00 O ATOM 682 CB SER A 43 -10.330 -0.234 -1.221 1.00 0.00 C ATOM 683 OG SER A 43 -10.762 0.282 0.025 1.00 0.00 O ATOM 0 H SER A 43 -10.193 -2.138 0.587 1.00 0.00 H new ATOM 0 HA SER A 43 -8.889 -1.619 -2.011 1.00 0.00 H new ATOM 0 HB2 SER A 43 -9.986 0.582 -1.856 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.169 -0.705 -1.734 1.00 0.00 H new ATOM 0 HG SER A 43 -11.481 0.931 -0.121 1.00 0.00 H new ATOM 689 N ALA A 44 -7.191 0.097 -1.156 1.00 0.00 N ATOM 690 CA ALA A 44 -6.014 0.782 -0.637 1.00 0.00 C ATOM 691 C ALA A 44 -6.349 1.571 0.623 1.00 0.00 C ATOM 692 O ALA A 44 -5.682 1.434 1.648 1.00 0.00 O ATOM 693 CB ALA A 44 -5.428 1.701 -1.698 1.00 0.00 C ATOM 0 H ALA A 44 -7.324 0.191 -2.163 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.272 0.028 -0.375 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.549 2.206 -1.297 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.142 1.114 -2.570 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.172 2.443 -1.988 1.00 0.00 H new ATOM 699 N GLU A 45 -7.386 2.398 0.540 1.00 0.00 N ATOM 700 CA GLU A 45 -7.808 3.211 1.675 1.00 0.00 C ATOM 701 C GLU A 45 -7.945 2.358 2.933 1.00 0.00 C ATOM 702 O GLU A 45 -7.675 2.821 4.041 1.00 0.00 O ATOM 703 CB GLU A 45 -9.137 3.905 1.368 1.00 0.00 C ATOM 704 CG GLU A 45 -9.303 5.240 2.074 1.00 0.00 C ATOM 705 CD GLU A 45 -10.756 5.574 2.354 1.00 0.00 C ATOM 706 OE1 GLU A 45 -11.535 4.640 2.637 1.00 0.00 O ATOM 707 OE2 GLU A 45 -11.113 6.769 2.290 1.00 0.00 O ATOM 0 H GLU A 45 -7.949 2.523 -0.301 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.044 3.968 1.851 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.216 4.060 0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.956 3.247 1.656 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.751 5.221 3.013 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.864 6.028 1.462 1.00 0.00 H new ATOM 714 N GLU A 46 -8.368 1.111 2.752 1.00 0.00 N ATOM 715 CA GLU A 46 -8.543 0.194 3.873 1.00 0.00 C ATOM 716 C GLU A 46 -7.193 -0.253 4.425 1.00 0.00 C ATOM 717 O GLU A 46 -6.950 -0.189 5.631 1.00 0.00 O ATOM 718 CB GLU A 46 -9.359 -1.026 3.441 1.00 0.00 C ATOM 719 CG GLU A 46 -9.910 -1.833 4.604 1.00 0.00 C ATOM 720 CD GLU A 46 -8.947 -2.903 5.079 1.00 0.00 C ATOM 721 OE1 GLU A 46 -7.721 -2.687 4.975 1.00 0.00 O ATOM 722 OE2 GLU A 46 -9.418 -3.958 5.554 1.00 0.00 O ATOM 0 H GLU A 46 -8.596 0.713 1.841 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.082 0.722 4.660 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.187 -0.695 2.815 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.733 -1.672 2.826 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.138 -1.161 5.432 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -10.848 -2.301 4.305 1.00 0.00 H new ATOM 729 N PHE A 47 -6.317 -0.708 3.535 1.00 0.00 N ATOM 730 CA PHE A 47 -4.992 -1.169 3.932 1.00 0.00 C ATOM 731 C PHE A 47 -4.280 -0.115 4.776 1.00 0.00 C ATOM 732 O PHE A 47 -3.766 -0.413 5.854 1.00 0.00 O ATOM 733 CB PHE A 47 -4.152 -1.500 2.697 1.00 0.00 C ATOM 734 CG PHE A 47 -2.772 -1.995 3.024 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.556 -3.327 3.340 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.692 -1.128 3.017 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.288 -3.785 3.642 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.421 -1.581 3.318 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.219 -2.911 3.632 1.00 0.00 C ATOM 0 H PHE A 47 -6.501 -0.767 2.534 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.114 -2.070 4.533 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.670 -2.256 2.107 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.071 -0.610 2.073 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.389 -4.015 3.350 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.844 -0.087 2.774 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.133 -4.826 3.886 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.413 -0.895 3.308 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.773 -3.266 3.869 1.00 0.00 H new ATOM 749 N TRP A 48 -4.256 1.115 4.278 1.00 0.00 N ATOM 750 CA TRP A 48 -3.607 2.213 4.985 1.00 0.00 C ATOM 751 C TRP A 48 -4.464 2.690 6.153 1.00 0.00 C ATOM 752 O TRP A 48 -3.946 3.026 7.218 1.00 0.00 O ATOM 753 CB TRP A 48 -3.337 3.375 4.028 1.00 0.00 C ATOM 754 CG TRP A 48 -2.339 3.045 2.959 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.568 2.987 1.614 1.00 0.00 C ATOM 756 CD2 TRP A 48 -0.957 2.724 3.147 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.411 2.650 0.955 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.407 2.484 1.872 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.128 2.619 4.268 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.930 2.145 1.690 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.199 2.281 4.086 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.718 2.048 2.805 1.00 0.00 C ATOM 0 H TRP A 48 -4.678 1.378 3.387 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.658 1.848 5.379 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.274 3.676 3.560 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.977 4.231 4.599 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.519 3.178 1.139 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.315 2.541 -0.055 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.518 2.799 5.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.332 1.965 0.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.848 2.195 4.945 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.760 1.787 2.696 1.00 0.00 H new ATOM 773 N ALA A 49 -5.776 2.715 5.947 1.00 0.00 N ATOM 774 CA ALA A 49 -6.704 3.148 6.985 1.00 0.00 C ATOM 775 C ALA A 49 -6.268 2.644 8.356 1.00 0.00 C ATOM 776 O ALA A 49 -6.230 3.403 9.323 1.00 0.00 O ATOM 777 CB ALA A 49 -8.113 2.669 6.667 1.00 0.00 C ATOM 0 H ALA A 49 -6.221 2.441 5.071 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.700 4.238 7.010 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.795 2.999 7.450 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.431 3.083 5.710 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.124 1.580 6.612 1.00 0.00 H new