USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 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+ -150:sc= 0.14 (180deg=0.00423) USER MOD Single : A 20 ASN : amide:sc= -0.17 K(o=-0.17,f=-3.1!) USER MOD Single : A 22 MET CE :methyl -158:sc= -0.0297 (180deg=-0.854) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.822 F(o=-1.7!,f=-0.82) USER MOD Single : A 31 GLN : amide:sc= 0.0445 K(o=0.044,f=-0.59) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0884) USER MOD Single : A 39 SER OG : rot -23:sc= 0.506 USER MOD Single : A 40 GLN : amide:sc= -0.103 K(o=-0.1,f=-1.7!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 2.935 7.616 1.628 1.00 0.00 N ATOM 265 CA LYS A 19 2.625 6.203 1.809 1.00 0.00 C ATOM 266 C LYS A 19 3.524 5.333 0.936 1.00 0.00 C ATOM 267 O LYS A 19 3.872 4.214 1.310 1.00 0.00 O ATOM 268 CB LYS A 19 1.156 5.935 1.472 1.00 0.00 C ATOM 269 CG LYS A 19 0.731 6.487 0.123 1.00 0.00 C ATOM 270 CD LYS A 19 -0.545 5.827 -0.372 1.00 0.00 C ATOM 271 CE LYS A 19 -1.765 6.342 0.376 1.00 0.00 C ATOM 272 NZ LYS A 19 -3.023 6.107 -0.386 1.00 0.00 N ATOM 0 HA LYS A 19 2.805 5.948 2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.979 4.860 1.487 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.528 6.372 2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.578 7.563 0.201 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.529 6.330 -0.603 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.664 6.017 -1.439 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.469 4.747 -0.247 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.831 5.850 1.346 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.650 7.409 0.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.712 6.852 -0.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.820 6.125 -1.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.417 5.180 -0.128 1.00 0.00 H new ATOM 286 N ASN A 20 3.898 5.856 -0.227 1.00 0.00 N ATOM 287 CA ASN A 20 4.758 5.126 -1.152 1.00 0.00 C ATOM 288 C ASN A 20 6.146 4.917 -0.554 1.00 0.00 C ATOM 289 O ASN A 20 6.592 3.783 -0.376 1.00 0.00 O ATOM 290 CB ASN A 20 4.870 5.879 -2.479 1.00 0.00 C ATOM 291 CG ASN A 20 3.788 5.478 -3.464 1.00 0.00 C ATOM 292 OD1 ASN A 20 2.965 4.608 -3.179 1.00 0.00 O ATOM 293 ND2 ASN A 20 3.786 6.113 -4.630 1.00 0.00 N ATOM 0 H ASN A 20 3.619 6.782 -0.551 1.00 0.00 H new ATOM 0 HA ASN A 20 4.309 4.149 -1.333 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.808 6.951 -2.292 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.848 5.689 -2.920 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.083 5.886 -5.333 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.488 6.828 -4.823 1.00 0.00 H new ATOM 300 N ARG A 21 6.823 6.018 -0.246 1.00 0.00 N ATOM 301 CA ARG A 21 8.161 5.956 0.331 1.00 0.00 C ATOM 302 C ARG A 21 8.291 4.764 1.275 1.00 0.00 C ATOM 303 O ARG A 21 9.183 3.931 1.119 1.00 0.00 O ATOM 304 CB ARG A 21 8.476 7.251 1.081 1.00 0.00 C ATOM 305 CG ARG A 21 9.959 7.582 1.128 1.00 0.00 C ATOM 306 CD ARG A 21 10.191 9.077 1.286 1.00 0.00 C ATOM 307 NE ARG A 21 10.265 9.758 -0.004 1.00 0.00 N ATOM 308 CZ ARG A 21 11.360 9.792 -0.755 1.00 0.00 C ATOM 309 NH1 ARG A 21 12.466 9.185 -0.348 1.00 0.00 N ATOM 310 NH2 ARG A 21 11.349 10.433 -1.917 1.00 0.00 N ATOM 0 H ARG A 21 6.467 6.964 -0.386 1.00 0.00 H new ATOM 0 HA ARG A 21 8.875 5.833 -0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.943 8.075 0.606 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.097 7.172 2.100 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.426 7.051 1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.440 7.232 0.215 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.384 9.509 1.878 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.116 9.244 1.838 1.00 0.00 H new ATOM 0 HE ARG A 21 9.430 10.233 -0.347 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.478 8.690 0.544 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.305 9.213 -0.927 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.499 10.900 -2.234 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.190 10.459 -2.493 1.00 0.00 H new ATOM 324 N MET A 22 7.395 4.690 2.254 1.00 0.00 N ATOM 325 CA MET A 22 7.410 3.600 3.222 1.00 0.00 C ATOM 326 C MET A 22 7.437 2.248 2.518 1.00 0.00 C ATOM 327 O MET A 22 8.286 1.403 2.806 1.00 0.00 O ATOM 328 CB MET A 22 6.188 3.687 4.139 1.00 0.00 C ATOM 329 CG MET A 22 6.344 4.694 5.266 1.00 0.00 C ATOM 330 SD MET A 22 5.417 4.234 6.742 1.00 0.00 S ATOM 331 CE MET A 22 3.884 3.660 6.014 1.00 0.00 C ATOM 0 H MET A 22 6.650 5.372 2.398 1.00 0.00 H new ATOM 0 HA MET A 22 8.314 3.694 3.824 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.315 3.954 3.543 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.994 2.703 4.566 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.400 4.789 5.520 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.010 5.673 4.922 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.087 3.711 6.756 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.628 4.290 5.162 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.003 2.629 5.680 1.00 0.00 H new ATOM 341 N LEU A 23 6.503 2.048 1.594 1.00 0.00 N ATOM 342 CA LEU A 23 6.420 0.797 0.848 1.00 0.00 C ATOM 343 C LEU A 23 7.791 0.384 0.322 1.00 0.00 C ATOM 344 O LEU A 23 8.178 -0.780 0.418 1.00 0.00 O ATOM 345 CB LEU A 23 5.436 0.939 -0.315 1.00 0.00 C ATOM 346 CG LEU A 23 3.986 1.236 0.065 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.241 1.849 -1.110 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.288 -0.031 0.539 1.00 0.00 C ATOM 0 H LEU A 23 5.793 2.736 1.344 1.00 0.00 H new ATOM 0 HA LEU A 23 6.063 0.021 1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.790 1.736 -0.969 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.457 0.017 -0.897 1.00 0.00 H new ATOM 0 HG LEU A 23 3.986 1.955 0.884 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.210 2.054 -0.821 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.727 2.779 -1.403 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.251 1.154 -1.950 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.257 0.200 0.805 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.299 -0.773 -0.259 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.808 -0.428 1.411 1.00 0.00 H new ATOM 360 N GLN A 24 8.521 1.347 -0.231 1.00 0.00 N ATOM 361 CA GLN A 24 9.850 1.083 -0.771 1.00 0.00 C ATOM 362 C GLN A 24 10.783 0.557 0.315 1.00 0.00 C ATOM 363 O GLN A 24 11.327 -0.541 0.200 1.00 0.00 O ATOM 364 CB GLN A 24 10.434 2.354 -1.390 1.00 0.00 C ATOM 365 CG GLN A 24 9.978 2.599 -2.820 1.00 0.00 C ATOM 366 CD GLN A 24 10.418 1.502 -3.769 1.00 0.00 C ATOM 367 OE1 GLN A 24 9.655 0.417 -3.814 1.00 0.00 O flip ATOM 368 NE2 GLN A 24 11.433 1.629 -4.454 1.00 0.00 N flip ATOM 0 H GLN A 24 8.215 2.316 -0.317 1.00 0.00 H new ATOM 0 HA GLN A 24 9.756 0.321 -1.545 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.153 3.210 -0.776 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.522 2.291 -1.370 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.891 2.679 -2.842 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.375 3.554 -3.165 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.990 2.481 -4.387 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.717 0.882 -5.088 1.00 0.00 H new ATOM 377 N GLU A 25 10.964 1.349 1.367 1.00 0.00 N ATOM 378 CA GLU A 25 11.834 0.962 2.472 1.00 0.00 C ATOM 379 C GLU A 25 11.349 -0.333 3.119 1.00 0.00 C ATOM 380 O GLU A 25 12.138 -1.090 3.684 1.00 0.00 O ATOM 381 CB GLU A 25 11.892 2.077 3.519 1.00 0.00 C ATOM 382 CG GLU A 25 12.499 3.369 2.999 1.00 0.00 C ATOM 383 CD GLU A 25 12.143 4.567 3.857 1.00 0.00 C ATOM 384 OE1 GLU A 25 10.939 4.778 4.112 1.00 0.00 O ATOM 385 OE2 GLU A 25 13.069 5.294 4.273 1.00 0.00 O ATOM 0 H GLU A 25 10.521 2.261 1.478 1.00 0.00 H new ATOM 0 HA GLU A 25 12.834 0.796 2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.883 2.279 3.879 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.473 1.731 4.374 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.583 3.266 2.958 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.156 3.543 1.979 1.00 0.00 H new ATOM 392 N ASP A 26 10.046 -0.579 3.031 1.00 0.00 N ATOM 393 CA ASP A 26 9.455 -1.782 3.606 1.00 0.00 C ATOM 394 C ASP A 26 8.970 -2.726 2.511 1.00 0.00 C ATOM 395 O ASP A 26 7.787 -2.770 2.174 1.00 0.00 O ATOM 396 CB ASP A 26 8.293 -1.413 4.530 1.00 0.00 C ATOM 397 CG ASP A 26 8.751 -1.116 5.945 1.00 0.00 C ATOM 398 OD1 ASP A 26 9.336 -0.035 6.164 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.524 -1.965 6.832 1.00 0.00 O ATOM 0 H ASP A 26 9.379 0.038 2.567 1.00 0.00 H new ATOM 0 HA ASP A 26 10.223 -2.293 4.187 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.775 -0.542 4.128 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.573 -2.231 4.548 1.00 0.00 H new ATOM 404 N PRO A 27 9.905 -3.500 1.939 1.00 0.00 N ATOM 405 CA PRO A 27 9.596 -4.457 0.873 1.00 0.00 C ATOM 406 C PRO A 27 8.782 -5.644 1.377 1.00 0.00 C ATOM 407 O PRO A 27 8.337 -6.482 0.593 1.00 0.00 O ATOM 408 CB PRO A 27 10.977 -4.919 0.400 1.00 0.00 C ATOM 409 CG PRO A 27 11.869 -4.710 1.575 1.00 0.00 C ATOM 410 CD PRO A 27 11.335 -3.501 2.291 1.00 0.00 C ATOM 0 HA PRO A 27 8.988 -4.009 0.087 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.962 -5.966 0.096 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.314 -4.342 -0.461 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.866 -5.583 2.228 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.900 -4.552 1.259 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.484 -3.574 3.368 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.831 -2.588 1.962 1.00 0.00 H new ATOM 418 N VAL A 28 8.590 -5.709 2.691 1.00 0.00 N ATOM 419 CA VAL A 28 7.827 -6.792 3.299 1.00 0.00 C ATOM 420 C VAL A 28 6.343 -6.451 3.363 1.00 0.00 C ATOM 421 O VAL A 28 5.487 -7.309 3.145 1.00 0.00 O ATOM 422 CB VAL A 28 8.332 -7.105 4.720 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.459 -8.163 5.377 1.00 0.00 C ATOM 424 CG2 VAL A 28 9.786 -7.551 4.682 1.00 0.00 C ATOM 0 H VAL A 28 8.952 -5.024 3.354 1.00 0.00 H new ATOM 0 HA VAL A 28 7.968 -7.670 2.669 1.00 0.00 H new ATOM 0 HB VAL A 28 8.270 -6.195 5.317 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.832 -8.371 6.380 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.433 -7.801 5.439 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.486 -9.077 4.784 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.127 -7.768 5.694 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.876 -8.448 4.069 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.399 -6.757 4.255 1.00 0.00 H new ATOM 434 N LEU A 29 6.043 -5.192 3.664 1.00 0.00 N ATOM 435 CA LEU A 29 4.661 -4.735 3.756 1.00 0.00 C ATOM 436 C LEU A 29 3.973 -4.804 2.397 1.00 0.00 C ATOM 437 O LEU A 29 2.858 -5.313 2.278 1.00 0.00 O ATOM 438 CB LEU A 29 4.611 -3.304 4.294 1.00 0.00 C ATOM 439 CG LEU A 29 3.220 -2.678 4.409 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.579 -3.042 5.739 1.00 0.00 C ATOM 441 CD2 LEU A 29 3.301 -1.167 4.249 1.00 0.00 C ATOM 0 H LEU A 29 6.739 -4.469 3.849 1.00 0.00 H new ATOM 0 HA LEU A 29 4.132 -5.394 4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.076 -3.291 5.280 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.219 -2.672 3.647 1.00 0.00 H new ATOM 0 HG LEU A 29 2.596 -3.075 3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.590 -2.588 5.803 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.486 -4.125 5.814 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.201 -2.674 6.555 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.302 -0.738 4.334 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.941 -0.752 5.028 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.718 -0.927 3.271 1.00 0.00 H new ATOM 453 N PHE A 30 4.645 -4.289 1.373 1.00 0.00 N ATOM 454 CA PHE A 30 4.099 -4.293 0.020 1.00 0.00 C ATOM 455 C PHE A 30 3.336 -5.585 -0.255 1.00 0.00 C ATOM 456 O PHE A 30 2.205 -5.559 -0.738 1.00 0.00 O ATOM 457 CB PHE A 30 5.220 -4.121 -1.006 1.00 0.00 C ATOM 458 CG PHE A 30 4.742 -3.618 -2.338 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.897 -2.522 -2.417 1.00 0.00 C ATOM 460 CD2 PHE A 30 5.137 -4.241 -3.511 1.00 0.00 C ATOM 461 CE1 PHE A 30 3.455 -2.057 -3.642 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.699 -3.780 -4.738 1.00 0.00 C ATOM 463 CZ PHE A 30 3.856 -2.687 -4.803 1.00 0.00 C ATOM 0 H PHE A 30 5.568 -3.864 1.454 1.00 0.00 H new ATOM 0 HA PHE A 30 3.405 -3.457 -0.067 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.961 -3.427 -0.609 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.722 -5.078 -1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.580 -2.026 -1.512 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.795 -5.097 -3.466 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.797 -1.202 -3.690 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.015 -4.273 -5.645 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.511 -2.326 -5.761 1.00 0.00 H new ATOM 473 N GLN A 31 3.965 -6.714 0.057 1.00 0.00 N ATOM 474 CA GLN A 31 3.346 -8.017 -0.157 1.00 0.00 C ATOM 475 C GLN A 31 1.913 -8.031 0.363 1.00 0.00 C ATOM 476 O GLN A 31 0.998 -8.494 -0.320 1.00 0.00 O ATOM 477 CB GLN A 31 4.162 -9.112 0.532 1.00 0.00 C ATOM 478 CG GLN A 31 4.020 -10.478 -0.120 1.00 0.00 C ATOM 479 CD GLN A 31 4.192 -10.427 -1.625 1.00 0.00 C ATOM 480 OE1 GLN A 31 5.186 -9.905 -2.131 1.00 0.00 O ATOM 481 NE2 GLN A 31 3.222 -10.971 -2.351 1.00 0.00 N ATOM 0 H GLN A 31 4.902 -6.753 0.458 1.00 0.00 H new ATOM 0 HA GLN A 31 3.325 -8.210 -1.230 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.214 -8.825 0.530 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.853 -9.182 1.575 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.760 -11.157 0.304 1.00 0.00 H new ATOM 0 HG3 GLN A 31 3.038 -10.889 0.116 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.416 -11.393 -1.890 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.283 -10.967 -3.369 1.00 0.00 H new ATOM 490 N LEU A 32 1.723 -7.523 1.575 1.00 0.00 N ATOM 491 CA LEU A 32 0.400 -7.477 2.188 1.00 0.00 C ATOM 492 C LEU A 32 -0.554 -6.623 1.359 1.00 0.00 C ATOM 493 O LEU A 32 -1.577 -7.109 0.875 1.00 0.00 O ATOM 494 CB LEU A 32 0.494 -6.923 3.610 1.00 0.00 C ATOM 495 CG LEU A 32 1.236 -7.796 4.623 1.00 0.00 C ATOM 496 CD1 LEU A 32 1.520 -7.014 5.896 1.00 0.00 C ATOM 497 CD2 LEU A 32 0.433 -9.051 4.935 1.00 0.00 C ATOM 0 H LEU A 32 2.469 -7.137 2.154 1.00 0.00 H new ATOM 0 HA LEU A 32 0.009 -8.494 2.226 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.986 -5.952 3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.517 -6.752 3.979 1.00 0.00 H new ATOM 0 HG LEU A 32 2.188 -8.096 4.185 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.048 -7.652 6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.136 -6.146 5.660 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.580 -6.683 6.337 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.976 -9.660 5.657 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.534 -8.770 5.352 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.281 -9.623 4.020 1.00 0.00 H new ATOM 509 N TYR A 33 -0.212 -5.350 1.198 1.00 0.00 N ATOM 510 CA TYR A 33 -1.038 -4.428 0.428 1.00 0.00 C ATOM 511 C TYR A 33 -1.528 -5.082 -0.860 1.00 0.00 C ATOM 512 O TYR A 33 -2.649 -4.837 -1.308 1.00 0.00 O ATOM 513 CB TYR A 33 -0.252 -3.157 0.101 1.00 0.00 C ATOM 514 CG TYR A 33 -0.940 -2.261 -0.904 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.843 -2.511 -2.268 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.688 -1.166 -0.491 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.470 -1.695 -3.190 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.319 -0.345 -1.406 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.206 -0.614 -2.754 1.00 0.00 C ATOM 520 OH TYR A 33 -2.833 0.201 -3.669 1.00 0.00 O ATOM 0 H TYR A 33 0.632 -4.933 1.591 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.905 -4.165 1.033 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.085 -2.596 1.021 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.729 -3.436 -0.285 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.268 -3.357 -2.613 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.778 -0.952 0.564 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.384 -1.903 -4.246 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.897 0.502 -1.068 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.310 0.915 -3.198 1.00 0.00 H new ATOM 530 N LYS A 34 -0.680 -5.916 -1.452 1.00 0.00 N ATOM 531 CA LYS A 34 -1.025 -6.608 -2.688 1.00 0.00 C ATOM 532 C LYS A 34 -1.926 -7.806 -2.408 1.00 0.00 C ATOM 533 O LYS A 34 -3.073 -7.850 -2.855 1.00 0.00 O ATOM 534 CB LYS A 34 0.244 -7.069 -3.409 1.00 0.00 C ATOM 535 CG LYS A 34 1.050 -5.931 -4.011 1.00 0.00 C ATOM 536 CD LYS A 34 2.480 -6.352 -4.300 1.00 0.00 C ATOM 537 CE LYS A 34 2.566 -7.212 -5.552 1.00 0.00 C ATOM 538 NZ LYS A 34 2.376 -6.408 -6.791 1.00 0.00 N ATOM 0 H LYS A 34 0.252 -6.129 -1.096 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.566 -5.910 -3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.873 -7.616 -2.706 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.031 -7.766 -4.200 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.575 -5.596 -4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.051 -5.083 -3.326 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.103 -5.466 -4.422 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.876 -6.906 -3.449 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.536 -7.708 -5.586 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.809 -7.995 -5.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.656 -6.973 -7.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.376 -6.137 -6.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.963 -5.551 -6.742 1.00 0.00 H new ATOM 552 N ASP A 35 -1.402 -8.774 -1.665 1.00 0.00 N ATOM 553 CA ASP A 35 -2.161 -9.971 -1.322 1.00 0.00 C ATOM 554 C ASP A 35 -3.566 -9.608 -0.853 1.00 0.00 C ATOM 555 O ASP A 35 -4.482 -10.431 -0.905 1.00 0.00 O ATOM 556 CB ASP A 35 -1.436 -10.767 -0.236 1.00 0.00 C ATOM 557 CG ASP A 35 -0.385 -11.700 -0.805 1.00 0.00 C ATOM 558 OD1 ASP A 35 -0.758 -12.791 -1.285 1.00 0.00 O ATOM 559 OD2 ASP A 35 0.810 -11.340 -0.769 1.00 0.00 O ATOM 0 H ASP A 35 -0.454 -8.753 -1.288 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.245 -10.587 -2.217 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.964 -10.076 0.463 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.163 -11.347 0.332 1.00 0.00 H new ATOM 564 N LEU A 36 -3.730 -8.373 -0.393 1.00 0.00 N ATOM 565 CA LEU A 36 -5.024 -7.900 0.088 1.00 0.00 C ATOM 566 C LEU A 36 -5.733 -7.076 -0.981 1.00 0.00 C ATOM 567 O LEU A 36 -6.846 -7.401 -1.394 1.00 0.00 O ATOM 568 CB LEU A 36 -4.845 -7.066 1.357 1.00 0.00 C ATOM 569 CG LEU A 36 -4.184 -7.775 2.539 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.621 -6.761 3.523 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.178 -8.697 3.231 1.00 0.00 C ATOM 0 H LEU A 36 -2.983 -7.680 -0.343 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.639 -8.770 0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.251 -6.186 1.109 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.825 -6.710 1.675 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.360 -8.380 2.161 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.154 -7.284 4.358 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.877 -6.142 3.022 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.427 -6.129 3.896 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.691 -9.194 4.070 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.023 -8.113 3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.534 -9.446 2.523 1.00 0.00 H new ATOM 583 N VAL A 37 -5.081 -6.007 -1.427 1.00 0.00 N ATOM 584 CA VAL A 37 -5.648 -5.137 -2.450 1.00 0.00 C ATOM 585 C VAL A 37 -5.699 -5.840 -3.802 1.00 0.00 C ATOM 586 O VAL A 37 -6.759 -5.946 -4.419 1.00 0.00 O ATOM 587 CB VAL A 37 -4.838 -3.834 -2.592 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.515 -2.887 -3.570 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.654 -3.172 -1.235 1.00 0.00 C ATOM 0 H VAL A 37 -4.159 -5.723 -1.096 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.661 -4.893 -2.131 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.853 -4.080 -2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.928 -1.973 -3.657 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.589 -3.365 -4.547 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.514 -2.644 -3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.080 -2.253 -1.353 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.630 -2.938 -0.809 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.120 -3.850 -0.569 1.00 0.00 H new ATOM 599 N VAL A 38 -4.546 -6.319 -4.258 1.00 0.00 N ATOM 600 CA VAL A 38 -4.459 -7.014 -5.537 1.00 0.00 C ATOM 601 C VAL A 38 -5.381 -8.227 -5.567 1.00 0.00 C ATOM 602 O VAL A 38 -5.865 -8.626 -6.626 1.00 0.00 O ATOM 603 CB VAL A 38 -3.017 -7.471 -5.830 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.961 -8.258 -7.130 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.080 -6.274 -5.881 1.00 0.00 C ATOM 0 H VAL A 38 -3.659 -6.239 -3.761 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.771 -6.306 -6.304 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.690 -8.126 -5.022 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.935 -8.573 -7.321 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.601 -9.137 -7.051 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.306 -7.630 -7.951 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.066 -6.615 -6.089 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.403 -5.593 -6.668 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.099 -5.756 -4.922 1.00 0.00 H new ATOM 615 N SER A 39 -5.620 -8.811 -4.397 1.00 0.00 N ATOM 616 CA SER A 39 -6.483 -9.982 -4.288 1.00 0.00 C ATOM 617 C SER A 39 -7.952 -9.586 -4.393 1.00 0.00 C ATOM 618 O SER A 39 -8.841 -10.433 -4.307 1.00 0.00 O ATOM 619 CB SER A 39 -6.231 -10.706 -2.965 1.00 0.00 C ATOM 620 OG SER A 39 -7.044 -11.862 -2.853 1.00 0.00 O ATOM 0 H SER A 39 -5.228 -8.492 -3.511 1.00 0.00 H new ATOM 0 HA SER A 39 -6.247 -10.655 -5.112 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.180 -10.988 -2.896 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.435 -10.032 -2.133 1.00 0.00 H new ATOM 0 HG SER A 39 -7.829 -11.767 -3.432 1.00 0.00 H new ATOM 626 N GLN A 40 -8.199 -8.293 -4.579 1.00 0.00 N ATOM 627 CA GLN A 40 -9.560 -7.784 -4.695 1.00 0.00 C ATOM 628 C GLN A 40 -10.376 -8.125 -3.452 1.00 0.00 C ATOM 629 O GLN A 40 -11.581 -8.363 -3.534 1.00 0.00 O ATOM 630 CB GLN A 40 -10.238 -8.361 -5.939 1.00 0.00 C ATOM 631 CG GLN A 40 -9.585 -7.932 -7.242 1.00 0.00 C ATOM 632 CD GLN A 40 -9.979 -8.814 -8.411 1.00 0.00 C ATOM 633 OE1 GLN A 40 -10.336 -9.979 -8.232 1.00 0.00 O ATOM 634 NE2 GLN A 40 -9.916 -8.262 -9.617 1.00 0.00 N ATOM 0 H GLN A 40 -7.474 -7.579 -4.653 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.509 -6.699 -4.788 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.226 -9.449 -5.877 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.284 -8.054 -5.948 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.862 -6.901 -7.460 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.501 -7.953 -7.125 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.615 -7.293 -9.719 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.169 -8.807 -10.441 1.00 0.00 H new ATOM 643 N VAL A 41 -9.711 -8.147 -2.302 1.00 0.00 N ATOM 644 CA VAL A 41 -10.375 -8.458 -1.041 1.00 0.00 C ATOM 645 C VAL A 41 -10.822 -7.188 -0.327 1.00 0.00 C ATOM 646 O VAL A 41 -11.926 -7.123 0.214 1.00 0.00 O ATOM 647 CB VAL A 41 -9.453 -9.262 -0.105 1.00 0.00 C ATOM 648 CG1 VAL A 41 -10.157 -9.561 1.210 1.00 0.00 C ATOM 649 CG2 VAL A 41 -8.999 -10.548 -0.780 1.00 0.00 C ATOM 0 H VAL A 41 -8.713 -7.953 -2.217 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.250 -9.061 -1.284 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.570 -8.661 0.111 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.490 -10.130 1.858 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.428 -8.625 1.699 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -11.058 -10.143 1.016 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.348 -11.103 -0.104 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.869 -11.156 -1.027 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.454 -10.307 -1.692 1.00 0.00 H new ATOM 659 N ILE A 42 -9.958 -6.178 -0.331 1.00 0.00 N ATOM 660 CA ILE A 42 -10.265 -4.908 0.315 1.00 0.00 C ATOM 661 C ILE A 42 -9.769 -3.733 -0.520 1.00 0.00 C ATOM 662 O ILE A 42 -9.077 -3.918 -1.521 1.00 0.00 O ATOM 663 CB ILE A 42 -9.639 -4.825 1.720 1.00 0.00 C ATOM 664 CG1 ILE A 42 -8.123 -5.013 1.639 1.00 0.00 C ATOM 665 CG2 ILE A 42 -10.259 -5.868 2.638 1.00 0.00 C ATOM 666 CD1 ILE A 42 -7.388 -4.533 2.871 1.00 0.00 C ATOM 0 H ILE A 42 -9.040 -6.215 -0.774 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.350 -4.854 0.406 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.842 -3.837 2.134 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.904 -6.069 1.484 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.745 -4.477 0.768 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.807 -5.797 3.627 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -11.332 -5.692 2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -10.083 -6.863 2.229 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.318 -4.697 2.743 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.577 -3.469 3.016 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.739 -5.086 3.742 1.00 0.00 H new ATOM 678 N SER A 43 -10.126 -2.523 -0.100 1.00 0.00 N ATOM 679 CA SER A 43 -9.719 -1.316 -0.811 1.00 0.00 C ATOM 680 C SER A 43 -8.468 -0.711 -0.181 1.00 0.00 C ATOM 681 O SER A 43 -8.293 -0.747 1.037 1.00 0.00 O ATOM 682 CB SER A 43 -10.853 -0.290 -0.807 1.00 0.00 C ATOM 683 OG SER A 43 -11.938 -0.725 -1.608 1.00 0.00 O ATOM 0 H SER A 43 -10.696 -2.353 0.729 1.00 0.00 H new ATOM 0 HA SER A 43 -9.490 -1.590 -1.841 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.195 -0.125 0.215 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.484 0.666 -1.178 1.00 0.00 H new ATOM 0 HG SER A 43 -12.650 -0.052 -1.587 1.00 0.00 H new ATOM 689 N ALA A 44 -7.600 -0.156 -1.020 1.00 0.00 N ATOM 690 CA ALA A 44 -6.366 0.459 -0.547 1.00 0.00 C ATOM 691 C ALA A 44 -6.616 1.307 0.695 1.00 0.00 C ATOM 692 O ALA A 44 -5.814 1.308 1.629 1.00 0.00 O ATOM 693 CB ALA A 44 -5.741 1.303 -1.648 1.00 0.00 C ATOM 0 H ALA A 44 -7.729 -0.120 -2.031 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.673 -0.338 -0.277 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.820 1.756 -1.281 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.517 0.671 -2.508 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.438 2.087 -1.945 1.00 0.00 H new ATOM 699 N GLU A 45 -7.733 2.027 0.699 1.00 0.00 N ATOM 700 CA GLU A 45 -8.087 2.880 1.827 1.00 0.00 C ATOM 701 C GLU A 45 -8.111 2.082 3.127 1.00 0.00 C ATOM 702 O GLU A 45 -7.633 2.547 4.162 1.00 0.00 O ATOM 703 CB GLU A 45 -9.451 3.534 1.593 1.00 0.00 C ATOM 704 CG GLU A 45 -9.439 4.592 0.503 1.00 0.00 C ATOM 705 CD GLU A 45 -8.775 5.881 0.947 1.00 0.00 C ATOM 706 OE1 GLU A 45 -9.230 6.469 1.950 1.00 0.00 O ATOM 707 OE2 GLU A 45 -7.798 6.300 0.291 1.00 0.00 O ATOM 0 H GLU A 45 -8.408 2.037 -0.066 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.328 3.658 1.912 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.174 2.762 1.331 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.792 3.987 2.524 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.918 4.202 -0.371 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.463 4.803 0.195 1.00 0.00 H new ATOM 714 N GLU A 46 -8.671 0.878 3.065 1.00 0.00 N ATOM 715 CA GLU A 46 -8.757 0.015 4.238 1.00 0.00 C ATOM 716 C GLU A 46 -7.367 -0.368 4.736 1.00 0.00 C ATOM 717 O GLU A 46 -7.076 -0.281 5.929 1.00 0.00 O ATOM 718 CB GLU A 46 -9.560 -1.246 3.912 1.00 0.00 C ATOM 719 CG GLU A 46 -9.965 -2.044 5.141 1.00 0.00 C ATOM 720 CD GLU A 46 -10.655 -3.348 4.788 1.00 0.00 C ATOM 721 OE1 GLU A 46 -11.529 -3.335 3.897 1.00 0.00 O ATOM 722 OE2 GLU A 46 -10.319 -4.381 5.405 1.00 0.00 O ATOM 0 H GLU A 46 -9.071 0.478 2.216 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.266 0.568 5.027 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.457 -0.963 3.361 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.969 -1.883 3.254 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -9.079 -2.256 5.740 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -10.630 -1.441 5.759 1.00 0.00 H new ATOM 729 N PHE A 47 -6.511 -0.794 3.812 1.00 0.00 N ATOM 730 CA PHE A 47 -5.151 -1.193 4.156 1.00 0.00 C ATOM 731 C PHE A 47 -4.436 -0.083 4.920 1.00 0.00 C ATOM 732 O PHE A 47 -4.090 -0.244 6.091 1.00 0.00 O ATOM 733 CB PHE A 47 -4.365 -1.546 2.892 1.00 0.00 C ATOM 734 CG PHE A 47 -2.984 -2.067 3.170 1.00 0.00 C ATOM 735 CD1 PHE A 47 -1.933 -1.194 3.399 1.00 0.00 C ATOM 736 CD2 PHE A 47 -2.738 -3.430 3.203 1.00 0.00 C ATOM 737 CE1 PHE A 47 -0.661 -1.671 3.654 1.00 0.00 C ATOM 738 CE2 PHE A 47 -1.468 -3.913 3.459 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.429 -3.033 3.685 1.00 0.00 C ATOM 0 H PHE A 47 -6.735 -0.872 2.820 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.208 -2.073 4.797 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.920 -2.294 2.326 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.290 -0.660 2.261 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.110 -0.129 3.378 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -3.547 -4.123 3.027 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.151 -0.980 3.829 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.289 -4.978 3.482 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.564 -3.408 3.886 1.00 0.00 H new ATOM 749 N TRP A 48 -4.217 1.042 4.250 1.00 0.00 N ATOM 750 CA TRP A 48 -3.542 2.180 4.865 1.00 0.00 C ATOM 751 C TRP A 48 -4.247 2.601 6.150 1.00 0.00 C ATOM 752 O TRP A 48 -3.602 2.863 7.164 1.00 0.00 O ATOM 753 CB TRP A 48 -3.488 3.356 3.889 1.00 0.00 C ATOM 754 CG TRP A 48 -2.500 3.161 2.778 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.739 3.280 1.439 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.118 2.812 2.912 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.589 3.025 0.732 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.580 2.737 1.612 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.283 2.558 4.003 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.754 2.417 1.377 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.041 2.240 3.767 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.550 2.173 2.463 1.00 0.00 C ATOM 0 H TRP A 48 -4.497 1.191 3.281 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.525 1.877 5.113 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.479 3.510 3.462 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.233 4.263 4.437 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.692 3.537 1.000 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.501 3.047 -0.284 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.665 2.609 5.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.147 2.363 0.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.695 2.039 4.603 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.590 1.924 2.312 1.00 0.00 H new ATOM 773 N ALA A 49 -5.573 2.664 6.098 1.00 0.00 N ATOM 774 CA ALA A 49 -6.365 3.052 7.259 1.00 0.00 C ATOM 775 C ALA A 49 -5.724 2.556 8.551 1.00 0.00 C ATOM 776 O ALA A 49 -5.644 3.288 9.536 1.00 0.00 O ATOM 777 CB ALA A 49 -7.783 2.517 7.133 1.00 0.00 C ATOM 0 H ALA A 49 -6.122 2.451 5.265 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.401 4.141 7.296 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.363 2.814 8.007 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.247 2.923 6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.757 1.429 7.068 1.00 0.00 H new