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+ -174:sc= 0 (180deg=-0.037) USER MOD Single : A 20 ASN : amide:sc= -0.0142 K(o=-0.014,f=-1.2) USER MOD Single : A 22 MET CE :methyl 177:sc= -1.06 (180deg=-1.1) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 GLN : amide:sc= -0.37 X(o=-0.37,f=0) USER MOD Single : A 33 TYR OH : rot 15:sc= -0.131 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -49:sc= 0.174 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.0084) USER MOD Single : A 43 SER OG : rot 180:sc= -0.241 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 2.994 7.497 1.581 1.00 0.00 N ATOM 265 CA LYS A 19 2.705 6.068 1.625 1.00 0.00 C ATOM 266 C LYS A 19 3.578 5.305 0.633 1.00 0.00 C ATOM 267 O LYS A 19 3.885 4.132 0.838 1.00 0.00 O ATOM 268 CB LYS A 19 1.227 5.816 1.319 1.00 0.00 C ATOM 269 CG LYS A 19 0.813 6.246 -0.078 1.00 0.00 C ATOM 270 CD LYS A 19 -0.698 6.340 -0.207 1.00 0.00 C ATOM 271 CE LYS A 19 -1.352 4.970 -0.108 1.00 0.00 C ATOM 272 NZ LYS A 19 -1.399 4.281 -1.427 1.00 0.00 N ATOM 0 HA LYS A 19 2.928 5.709 2.630 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.015 4.754 1.441 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.618 6.348 2.049 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.260 7.213 -0.310 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.198 5.534 -0.808 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.091 6.990 0.575 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.955 6.799 -1.162 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.801 4.355 0.603 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.364 5.078 0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.941 3.398 -1.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.858 4.900 -2.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.431 4.064 -1.740 1.00 0.00 H new ATOM 286 N ASN A 20 3.975 5.981 -0.440 1.00 0.00 N ATOM 287 CA ASN A 20 4.813 5.367 -1.463 1.00 0.00 C ATOM 288 C ASN A 20 6.239 5.175 -0.955 1.00 0.00 C ATOM 289 O ASN A 20 6.869 4.150 -1.215 1.00 0.00 O ATOM 290 CB ASN A 20 4.822 6.226 -2.728 1.00 0.00 C ATOM 291 CG ASN A 20 3.567 6.045 -3.560 1.00 0.00 C ATOM 292 OD1 ASN A 20 2.618 5.385 -3.136 1.00 0.00 O ATOM 293 ND2 ASN A 20 3.557 6.631 -4.752 1.00 0.00 N ATOM 0 H ASN A 20 3.730 6.954 -0.624 1.00 0.00 H new ATOM 0 HA ASN A 20 4.395 4.388 -1.700 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.922 7.275 -2.450 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.694 5.971 -3.331 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.740 6.543 -5.357 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.366 7.169 -5.063 1.00 0.00 H new ATOM 300 N ARG A 21 6.741 6.168 -0.228 1.00 0.00 N ATOM 301 CA ARG A 21 8.092 6.109 0.317 1.00 0.00 C ATOM 302 C ARG A 21 8.231 4.952 1.302 1.00 0.00 C ATOM 303 O ARG A 21 9.303 4.362 1.434 1.00 0.00 O ATOM 304 CB ARG A 21 8.443 7.427 1.009 1.00 0.00 C ATOM 305 CG ARG A 21 9.768 7.390 1.754 1.00 0.00 C ATOM 306 CD ARG A 21 9.590 6.895 3.181 1.00 0.00 C ATOM 307 NE ARG A 21 10.670 7.346 4.055 1.00 0.00 N ATOM 308 CZ ARG A 21 10.701 8.545 4.626 1.00 0.00 C ATOM 309 NH1 ARG A 21 9.717 9.409 4.416 1.00 0.00 N ATOM 310 NH2 ARG A 21 11.718 8.882 5.409 1.00 0.00 N ATOM 0 H ARG A 21 6.232 7.023 -0.003 1.00 0.00 H new ATOM 0 HA ARG A 21 8.784 5.945 -0.509 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.477 8.221 0.263 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.649 7.682 1.710 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.466 6.740 1.226 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.208 8.387 1.766 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.636 7.249 3.571 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.551 5.806 3.185 1.00 0.00 H new ATOM 0 HE ARG A 21 11.443 6.705 4.237 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.934 9.154 3.815 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.744 10.329 4.856 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.477 8.220 5.573 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.741 9.803 5.847 1.00 0.00 H new ATOM 324 N MET A 22 7.140 4.635 1.992 1.00 0.00 N ATOM 325 CA MET A 22 7.141 3.548 2.965 1.00 0.00 C ATOM 326 C MET A 22 7.149 2.193 2.266 1.00 0.00 C ATOM 327 O MET A 22 7.849 1.271 2.686 1.00 0.00 O ATOM 328 CB MET A 22 5.920 3.655 3.882 1.00 0.00 C ATOM 329 CG MET A 22 5.969 4.849 4.822 1.00 0.00 C ATOM 330 SD MET A 22 4.977 4.604 6.307 1.00 0.00 S ATOM 331 CE MET A 22 3.359 4.324 5.591 1.00 0.00 C ATOM 0 H MET A 22 6.245 5.115 1.896 1.00 0.00 H new ATOM 0 HA MET A 22 8.046 3.632 3.566 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.021 3.722 3.270 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.837 2.742 4.472 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.003 5.039 5.108 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.616 5.736 4.296 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.644 4.103 6.383 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.040 5.216 5.053 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.407 3.482 4.901 1.00 0.00 H new ATOM 341 N LEU A 23 6.367 2.078 1.198 1.00 0.00 N ATOM 342 CA LEU A 23 6.284 0.834 0.440 1.00 0.00 C ATOM 343 C LEU A 23 7.625 0.501 -0.207 1.00 0.00 C ATOM 344 O LEU A 23 8.039 -0.657 -0.236 1.00 0.00 O ATOM 345 CB LEU A 23 5.199 0.938 -0.632 1.00 0.00 C ATOM 346 CG LEU A 23 3.765 1.088 -0.123 1.00 0.00 C ATOM 347 CD1 LEU A 23 2.830 1.462 -1.263 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.301 -0.196 0.550 1.00 0.00 C ATOM 0 H LEU A 23 5.781 2.831 0.837 1.00 0.00 H new ATOM 0 HA LEU A 23 6.026 0.032 1.132 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.428 1.791 -1.271 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.249 0.048 -1.259 1.00 0.00 H new ATOM 0 HG LEU A 23 3.744 1.890 0.615 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.814 1.564 -0.882 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.150 2.407 -1.701 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.855 0.683 -2.025 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.278 -0.071 0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.338 -1.016 -0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.954 -0.421 1.393 1.00 0.00 H new ATOM 360 N GLN A 24 8.297 1.524 -0.724 1.00 0.00 N ATOM 361 CA GLN A 24 9.591 1.339 -1.370 1.00 0.00 C ATOM 362 C GLN A 24 10.669 1.005 -0.344 1.00 0.00 C ATOM 363 O GLN A 24 11.678 0.383 -0.671 1.00 0.00 O ATOM 364 CB GLN A 24 9.982 2.598 -2.146 1.00 0.00 C ATOM 365 CG GLN A 24 10.517 3.715 -1.264 1.00 0.00 C ATOM 366 CD GLN A 24 11.264 4.774 -2.052 1.00 0.00 C ATOM 367 OE1 GLN A 24 12.494 4.782 -2.091 1.00 0.00 O ATOM 368 NE2 GLN A 24 10.521 5.675 -2.684 1.00 0.00 N ATOM 0 H GLN A 24 7.967 2.489 -0.708 1.00 0.00 H new ATOM 0 HA GLN A 24 9.505 0.504 -2.065 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.738 2.338 -2.887 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.112 2.963 -2.692 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.688 4.181 -0.732 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.182 3.292 -0.511 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.504 5.630 -2.624 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.968 6.412 -3.230 1.00 0.00 H new ATOM 377 N GLU A 25 10.446 1.423 0.898 1.00 0.00 N ATOM 378 CA GLU A 25 11.400 1.168 1.971 1.00 0.00 C ATOM 379 C GLU A 25 11.218 -0.237 2.539 1.00 0.00 C ATOM 380 O GLU A 25 12.187 -0.975 2.719 1.00 0.00 O ATOM 381 CB GLU A 25 11.237 2.205 3.085 1.00 0.00 C ATOM 382 CG GLU A 25 11.713 3.595 2.697 1.00 0.00 C ATOM 383 CD GLU A 25 13.188 3.806 2.976 1.00 0.00 C ATOM 384 OE1 GLU A 25 13.947 2.815 2.935 1.00 0.00 O ATOM 385 OE2 GLU A 25 13.584 4.961 3.237 1.00 0.00 O ATOM 0 H GLU A 25 9.614 1.939 1.186 1.00 0.00 H new ATOM 0 HA GLU A 25 12.405 1.246 1.555 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.186 2.257 3.371 1.00 0.00 H new ATOM 0 HB3 GLU A 25 11.790 1.873 3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 25 11.521 3.758 1.636 1.00 0.00 H new ATOM 0 HG3 GLU A 25 11.134 4.339 3.244 1.00 0.00 H new ATOM 392 N ASP A 26 9.971 -0.598 2.818 1.00 0.00 N ATOM 393 CA ASP A 26 9.661 -1.914 3.365 1.00 0.00 C ATOM 394 C ASP A 26 9.117 -2.839 2.280 1.00 0.00 C ATOM 395 O ASP A 26 8.042 -2.616 1.722 1.00 0.00 O ATOM 396 CB ASP A 26 8.647 -1.791 4.503 1.00 0.00 C ATOM 397 CG ASP A 26 8.764 -2.921 5.507 1.00 0.00 C ATOM 398 OD1 ASP A 26 9.308 -3.985 5.143 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.312 -2.742 6.657 1.00 0.00 O ATOM 0 H ASP A 26 9.158 0.002 2.675 1.00 0.00 H new ATOM 0 HA ASP A 26 10.583 -2.344 3.756 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.792 -0.839 5.013 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.639 -1.780 4.088 1.00 0.00 H new ATOM 404 N PRO A 27 9.875 -3.901 1.972 1.00 0.00 N ATOM 405 CA PRO A 27 9.490 -4.880 0.951 1.00 0.00 C ATOM 406 C PRO A 27 8.301 -5.731 1.384 1.00 0.00 C ATOM 407 O PRO A 27 7.383 -5.978 0.602 1.00 0.00 O ATOM 408 CB PRO A 27 10.742 -5.747 0.800 1.00 0.00 C ATOM 409 CG PRO A 27 11.449 -5.622 2.105 1.00 0.00 C ATOM 410 CD PRO A 27 11.168 -4.228 2.596 1.00 0.00 C ATOM 0 HA PRO A 27 9.174 -4.400 0.025 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.482 -6.784 0.588 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.367 -5.400 -0.023 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.090 -6.366 2.816 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.520 -5.785 1.986 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.111 -4.189 3.684 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.948 -3.530 2.293 1.00 0.00 H new ATOM 418 N VAL A 28 8.324 -6.178 2.636 1.00 0.00 N ATOM 419 CA VAL A 28 7.247 -7.001 3.174 1.00 0.00 C ATOM 420 C VAL A 28 5.925 -6.243 3.175 1.00 0.00 C ATOM 421 O VAL A 28 4.908 -6.745 2.694 1.00 0.00 O ATOM 422 CB VAL A 28 7.560 -7.467 4.608 1.00 0.00 C ATOM 423 CG1 VAL A 28 6.389 -8.248 5.184 1.00 0.00 C ATOM 424 CG2 VAL A 28 8.831 -8.303 4.631 1.00 0.00 C ATOM 0 H VAL A 28 9.077 -5.984 3.297 1.00 0.00 H new ATOM 0 HA VAL A 28 7.162 -7.874 2.527 1.00 0.00 H new ATOM 0 HB VAL A 28 7.720 -6.586 5.230 1.00 0.00 H new ATOM 0 HG11 VAL A 28 6.629 -8.569 6.198 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.503 -7.613 5.204 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.194 -9.123 4.563 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.037 -8.624 5.652 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.702 -9.179 3.995 1.00 0.00 H new ATOM 0 HG23 VAL A 28 9.666 -7.706 4.263 1.00 0.00 H new ATOM 434 N LEU A 29 5.944 -5.031 3.718 1.00 0.00 N ATOM 435 CA LEU A 29 4.746 -4.201 3.782 1.00 0.00 C ATOM 436 C LEU A 29 3.998 -4.222 2.452 1.00 0.00 C ATOM 437 O LEU A 29 2.791 -4.457 2.411 1.00 0.00 O ATOM 438 CB LEU A 29 5.116 -2.764 4.150 1.00 0.00 C ATOM 439 CG LEU A 29 3.948 -1.789 4.306 1.00 0.00 C ATOM 440 CD1 LEU A 29 3.264 -1.986 5.650 1.00 0.00 C ATOM 441 CD2 LEU A 29 4.428 -0.353 4.155 1.00 0.00 C ATOM 0 H LEU A 29 6.776 -4.601 4.121 1.00 0.00 H new ATOM 0 HA LEU A 29 4.092 -4.609 4.552 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.675 -2.782 5.085 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.788 -2.376 3.384 1.00 0.00 H new ATOM 0 HG LEU A 29 3.222 -1.993 3.519 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.436 -1.284 5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.885 -3.006 5.719 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.981 -1.810 6.452 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.584 0.327 4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.174 -0.136 4.920 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.871 -0.219 3.168 1.00 0.00 H new ATOM 453 N PHE A 30 4.725 -3.975 1.367 1.00 0.00 N ATOM 454 CA PHE A 30 4.131 -3.966 0.035 1.00 0.00 C ATOM 455 C PHE A 30 3.350 -5.252 -0.221 1.00 0.00 C ATOM 456 O PHE A 30 2.195 -5.214 -0.643 1.00 0.00 O ATOM 457 CB PHE A 30 5.217 -3.795 -1.029 1.00 0.00 C ATOM 458 CG PHE A 30 4.725 -3.138 -2.287 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.626 -3.641 -2.963 1.00 0.00 C ATOM 460 CD2 PHE A 30 5.362 -2.015 -2.792 1.00 0.00 C ATOM 461 CE1 PHE A 30 3.172 -3.038 -4.121 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.912 -1.408 -3.949 1.00 0.00 C ATOM 463 CZ PHE A 30 3.815 -1.920 -4.614 1.00 0.00 C ATOM 0 H PHE A 30 5.726 -3.779 1.384 1.00 0.00 H new ATOM 0 HA PHE A 30 3.440 -3.125 -0.022 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.032 -3.202 -0.613 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.629 -4.773 -1.277 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.118 -4.514 -2.581 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.220 -1.610 -2.275 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.315 -3.441 -4.640 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.418 -0.534 -4.333 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.461 -1.447 -5.518 1.00 0.00 H new ATOM 473 N GLN A 31 3.991 -6.388 0.037 1.00 0.00 N ATOM 474 CA GLN A 31 3.357 -7.685 -0.166 1.00 0.00 C ATOM 475 C GLN A 31 1.975 -7.723 0.477 1.00 0.00 C ATOM 476 O GLN A 31 0.974 -7.978 -0.192 1.00 0.00 O ATOM 477 CB GLN A 31 4.232 -8.800 0.410 1.00 0.00 C ATOM 478 CG GLN A 31 3.580 -10.172 0.361 1.00 0.00 C ATOM 479 CD GLN A 31 3.857 -10.904 -0.937 1.00 0.00 C ATOM 480 OE1 GLN A 31 4.575 -11.904 -0.958 1.00 0.00 O ATOM 481 NE2 GLN A 31 3.288 -10.409 -2.030 1.00 0.00 N ATOM 0 H GLN A 31 4.948 -6.436 0.387 1.00 0.00 H new ATOM 0 HA GLN A 31 3.242 -7.841 -1.239 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.172 -8.834 -0.141 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.477 -8.560 1.445 1.00 0.00 H new ATOM 0 HG2 GLN A 31 3.942 -10.772 1.196 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.503 -10.063 0.489 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.700 -9.578 -1.967 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.439 -10.860 -2.932 1.00 0.00 H new ATOM 490 N LEU A 32 1.928 -7.467 1.780 1.00 0.00 N ATOM 491 CA LEU A 32 0.668 -7.472 2.516 1.00 0.00 C ATOM 492 C LEU A 32 -0.396 -6.665 1.778 1.00 0.00 C ATOM 493 O LEU A 32 -1.541 -7.100 1.649 1.00 0.00 O ATOM 494 CB LEU A 32 0.873 -6.904 3.921 1.00 0.00 C ATOM 495 CG LEU A 32 1.890 -7.634 4.798 1.00 0.00 C ATOM 496 CD1 LEU A 32 2.282 -6.774 5.990 1.00 0.00 C ATOM 497 CD2 LEU A 32 1.331 -8.971 5.264 1.00 0.00 C ATOM 0 H LEU A 32 2.747 -7.253 2.349 1.00 0.00 H new ATOM 0 HA LEU A 32 0.325 -8.504 2.595 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.184 -5.863 3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.088 -6.905 4.436 1.00 0.00 H new ATOM 0 HG LEU A 32 2.783 -7.824 4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.007 -7.310 6.603 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.724 -5.842 5.637 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.396 -6.552 6.586 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.069 -9.477 5.887 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.422 -8.804 5.841 1.00 0.00 H new ATOM 0 HD23 LEU A 32 1.102 -9.591 4.398 1.00 0.00 H new ATOM 509 N TYR A 33 -0.010 -5.490 1.296 1.00 0.00 N ATOM 510 CA TYR A 33 -0.931 -4.621 0.571 1.00 0.00 C ATOM 511 C TYR A 33 -1.476 -5.321 -0.670 1.00 0.00 C ATOM 512 O TYR A 33 -2.639 -5.146 -1.036 1.00 0.00 O ATOM 513 CB TYR A 33 -0.231 -3.321 0.172 1.00 0.00 C ATOM 514 CG TYR A 33 -1.018 -2.489 -0.815 1.00 0.00 C ATOM 515 CD1 TYR A 33 -1.070 -2.834 -2.160 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.711 -1.357 -0.402 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.787 -2.075 -3.065 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.432 -0.594 -1.300 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.466 -0.957 -2.630 1.00 0.00 C ATOM 520 OH TYR A 33 -3.183 -0.199 -3.528 1.00 0.00 O ATOM 0 H TYR A 33 0.934 -5.116 1.394 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.767 -4.387 1.231 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.045 -2.728 1.068 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.741 -3.559 -0.260 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.541 -3.710 -2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.685 -1.069 0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.815 -2.356 -4.107 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.966 0.282 -0.962 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.306 -0.705 -4.358 1.00 0.00 H new ATOM 530 N LYS A 34 -0.628 -6.115 -1.315 1.00 0.00 N ATOM 531 CA LYS A 34 -1.023 -6.844 -2.514 1.00 0.00 C ATOM 532 C LYS A 34 -1.877 -8.056 -2.158 1.00 0.00 C ATOM 533 O LYS A 34 -3.035 -8.153 -2.564 1.00 0.00 O ATOM 534 CB LYS A 34 0.216 -7.291 -3.295 1.00 0.00 C ATOM 535 CG LYS A 34 1.034 -6.137 -3.848 1.00 0.00 C ATOM 536 CD LYS A 34 2.128 -6.628 -4.782 1.00 0.00 C ATOM 537 CE LYS A 34 3.245 -7.321 -4.016 1.00 0.00 C ATOM 538 NZ LYS A 34 4.002 -8.270 -4.878 1.00 0.00 N ATOM 0 H LYS A 34 0.338 -6.270 -1.027 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.616 -6.175 -3.137 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.848 -7.894 -2.643 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.096 -7.932 -4.119 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.379 -5.449 -4.383 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.480 -5.578 -3.025 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.703 -7.318 -5.511 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.536 -5.786 -5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.928 -6.573 -3.613 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.824 -7.859 -3.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.754 -8.722 -4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.356 -8.999 -5.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.425 -7.753 -5.675 1.00 0.00 H new ATOM 552 N ASP A 35 -1.299 -8.978 -1.395 1.00 0.00 N ATOM 553 CA ASP A 35 -2.008 -10.183 -0.982 1.00 0.00 C ATOM 554 C ASP A 35 -3.434 -9.853 -0.552 1.00 0.00 C ATOM 555 O ASP A 35 -4.316 -10.713 -0.577 1.00 0.00 O ATOM 556 CB ASP A 35 -1.264 -10.871 0.163 1.00 0.00 C ATOM 557 CG ASP A 35 -1.522 -12.365 0.207 1.00 0.00 C ATOM 558 OD1 ASP A 35 -1.074 -13.072 -0.720 1.00 0.00 O ATOM 559 OD2 ASP A 35 -2.172 -12.826 1.168 1.00 0.00 O ATOM 0 H ASP A 35 -0.341 -8.913 -1.050 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.052 -10.860 -1.835 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.194 -10.693 0.056 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.568 -10.425 1.110 1.00 0.00 H new ATOM 564 N LEU A 36 -3.654 -8.604 -0.158 1.00 0.00 N ATOM 565 CA LEU A 36 -4.974 -8.161 0.279 1.00 0.00 C ATOM 566 C LEU A 36 -5.671 -7.364 -0.819 1.00 0.00 C ATOM 567 O LEU A 36 -6.742 -7.745 -1.292 1.00 0.00 O ATOM 568 CB LEU A 36 -4.854 -7.310 1.544 1.00 0.00 C ATOM 569 CG LEU A 36 -4.117 -7.954 2.719 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.709 -6.900 3.736 1.00 0.00 C ATOM 571 CD2 LEU A 36 -4.983 -9.021 3.372 1.00 0.00 C ATOM 0 H LEU A 36 -2.936 -7.880 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.573 -9.045 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.344 -6.382 1.286 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.858 -7.042 1.874 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.214 -8.431 2.338 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.186 -7.377 4.565 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.050 -6.173 3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.598 -6.393 4.112 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.442 -9.468 4.206 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.904 -8.568 3.738 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.224 -9.792 2.640 1.00 0.00 H new ATOM 583 N VAL A 37 -5.056 -6.257 -1.222 1.00 0.00 N ATOM 584 CA VAL A 37 -5.616 -5.408 -2.267 1.00 0.00 C ATOM 585 C VAL A 37 -5.632 -6.129 -3.610 1.00 0.00 C ATOM 586 O VAL A 37 -6.679 -6.260 -4.244 1.00 0.00 O ATOM 587 CB VAL A 37 -4.821 -4.096 -2.410 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.441 -3.211 -3.480 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.752 -3.367 -1.077 1.00 0.00 C ATOM 0 H VAL A 37 -4.169 -5.927 -0.841 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.639 -5.174 -1.971 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.804 -4.339 -2.718 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.866 -2.289 -3.567 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.433 -3.735 -4.436 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.469 -2.974 -3.205 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.187 -2.443 -1.197 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.761 -3.134 -0.737 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.258 -4.001 -0.341 1.00 0.00 H new ATOM 599 N VAL A 38 -4.464 -6.595 -4.040 1.00 0.00 N ATOM 600 CA VAL A 38 -4.344 -7.305 -5.308 1.00 0.00 C ATOM 601 C VAL A 38 -5.233 -8.543 -5.331 1.00 0.00 C ATOM 602 O VAL A 38 -5.496 -9.111 -6.391 1.00 0.00 O ATOM 603 CB VAL A 38 -2.887 -7.727 -5.579 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.819 -8.681 -6.762 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.015 -6.504 -5.819 1.00 0.00 C ATOM 0 H VAL A 38 -3.587 -6.494 -3.529 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.666 -6.616 -6.089 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.508 -8.249 -4.700 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.782 -8.968 -6.939 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.410 -9.571 -6.546 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.215 -8.188 -7.650 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.989 -6.820 -6.009 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.390 -5.953 -6.681 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.040 -5.861 -4.939 1.00 0.00 H new ATOM 615 N SER A 39 -5.693 -8.957 -4.155 1.00 0.00 N ATOM 616 CA SER A 39 -6.551 -10.131 -4.039 1.00 0.00 C ATOM 617 C SER A 39 -8.023 -9.730 -4.039 1.00 0.00 C ATOM 618 O SER A 39 -8.890 -10.516 -3.661 1.00 0.00 O ATOM 619 CB SER A 39 -6.221 -10.905 -2.761 1.00 0.00 C ATOM 620 OG SER A 39 -6.716 -12.231 -2.827 1.00 0.00 O ATOM 0 H SER A 39 -5.486 -8.497 -3.268 1.00 0.00 H new ATOM 0 HA SER A 39 -6.367 -10.772 -4.901 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.141 -10.923 -2.611 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.653 -10.394 -1.901 1.00 0.00 H new ATOM 0 HG SER A 39 -7.652 -12.217 -3.115 1.00 0.00 H new ATOM 626 N GLN A 40 -8.295 -8.501 -4.467 1.00 0.00 N ATOM 627 CA GLN A 40 -9.662 -7.995 -4.516 1.00 0.00 C ATOM 628 C GLN A 40 -10.411 -8.326 -3.229 1.00 0.00 C ATOM 629 O GLN A 40 -11.627 -8.514 -3.238 1.00 0.00 O ATOM 630 CB GLN A 40 -10.403 -8.584 -5.717 1.00 0.00 C ATOM 631 CG GLN A 40 -10.592 -10.091 -5.637 1.00 0.00 C ATOM 632 CD GLN A 40 -11.532 -10.619 -6.703 1.00 0.00 C ATOM 633 OE1 GLN A 40 -12.703 -10.243 -6.756 1.00 0.00 O ATOM 634 NE2 GLN A 40 -11.022 -11.495 -7.560 1.00 0.00 N ATOM 0 H GLN A 40 -7.588 -7.838 -4.784 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.618 -6.911 -4.621 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -11.380 -8.108 -5.800 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -9.853 -8.343 -6.627 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.623 -10.581 -5.737 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.981 -10.353 -4.653 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -10.046 -11.779 -7.479 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -11.607 -11.884 -8.300 1.00 0.00 H new ATOM 643 N VAL A 41 -9.676 -8.395 -2.123 1.00 0.00 N ATOM 644 CA VAL A 41 -10.271 -8.702 -0.828 1.00 0.00 C ATOM 645 C VAL A 41 -10.660 -7.428 -0.086 1.00 0.00 C ATOM 646 O VAL A 41 -11.688 -7.381 0.590 1.00 0.00 O ATOM 647 CB VAL A 41 -9.309 -9.522 0.051 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.748 -9.479 1.507 1.00 0.00 C ATOM 649 CG2 VAL A 41 -9.225 -10.957 -0.447 1.00 0.00 C ATOM 0 H VAL A 41 -8.668 -8.242 -2.098 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.166 -9.293 -1.023 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.315 -9.079 -0.017 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.056 -10.064 2.113 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.752 -8.446 1.856 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.751 -9.896 1.597 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.541 -11.522 0.186 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -10.214 -11.413 -0.410 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.860 -10.965 -1.474 1.00 0.00 H new ATOM 659 N ILE A 42 -9.831 -6.398 -0.218 1.00 0.00 N ATOM 660 CA ILE A 42 -10.089 -5.122 0.439 1.00 0.00 C ATOM 661 C ILE A 42 -9.706 -3.953 -0.461 1.00 0.00 C ATOM 662 O ILE A 42 -9.290 -4.146 -1.603 1.00 0.00 O ATOM 663 CB ILE A 42 -9.319 -5.007 1.768 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.832 -5.292 1.546 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.898 -5.962 2.801 1.00 0.00 C ATOM 666 CD1 ILE A 42 -6.958 -4.877 2.709 1.00 0.00 C ATOM 0 H ILE A 42 -8.976 -6.422 -0.773 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.159 -5.083 0.644 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.423 -3.989 2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.698 -6.358 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.500 -4.770 0.648 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.343 -5.869 3.734 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -10.946 -5.717 2.976 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.821 -6.985 2.434 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.917 -5.108 2.483 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.063 -3.805 2.879 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.263 -5.418 3.605 1.00 0.00 H new ATOM 678 N SER A 43 -9.847 -2.739 0.063 1.00 0.00 N ATOM 679 CA SER A 43 -9.517 -1.537 -0.694 1.00 0.00 C ATOM 680 C SER A 43 -8.200 -0.936 -0.212 1.00 0.00 C ATOM 681 O SER A 43 -7.868 -1.010 0.971 1.00 0.00 O ATOM 682 CB SER A 43 -10.639 -0.505 -0.567 1.00 0.00 C ATOM 683 OG SER A 43 -10.973 -0.279 0.791 1.00 0.00 O ATOM 0 H SER A 43 -10.187 -2.562 1.008 1.00 0.00 H new ATOM 0 HA SER A 43 -9.407 -1.816 -1.742 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.329 0.432 -1.029 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.519 -0.852 -1.108 1.00 0.00 H new ATOM 0 HG SER A 43 -11.691 0.386 0.845 1.00 0.00 H new ATOM 689 N ALA A 44 -7.455 -0.340 -1.137 1.00 0.00 N ATOM 690 CA ALA A 44 -6.176 0.276 -0.807 1.00 0.00 C ATOM 691 C ALA A 44 -6.312 1.219 0.383 1.00 0.00 C ATOM 692 O ALA A 44 -5.424 1.292 1.233 1.00 0.00 O ATOM 693 CB ALA A 44 -5.623 1.021 -2.013 1.00 0.00 C ATOM 0 H ALA A 44 -7.715 -0.271 -2.121 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.479 -0.516 -0.532 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.667 1.476 -1.753 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.480 0.323 -2.838 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.325 1.798 -2.314 1.00 0.00 H new ATOM 699 N GLU A 45 -7.427 1.940 0.438 1.00 0.00 N ATOM 700 CA GLU A 45 -7.677 2.880 1.524 1.00 0.00 C ATOM 701 C GLU A 45 -7.807 2.148 2.857 1.00 0.00 C ATOM 702 O GLU A 45 -7.414 2.667 3.902 1.00 0.00 O ATOM 703 CB GLU A 45 -8.947 3.688 1.248 1.00 0.00 C ATOM 704 CG GLU A 45 -8.798 4.684 0.110 1.00 0.00 C ATOM 705 CD GLU A 45 -10.134 5.160 -0.427 1.00 0.00 C ATOM 706 OE1 GLU A 45 -10.999 5.541 0.389 1.00 0.00 O ATOM 707 OE2 GLU A 45 -10.314 5.150 -1.663 1.00 0.00 O ATOM 0 H GLU A 45 -8.172 1.891 -0.257 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.828 3.561 1.583 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.761 3.002 1.015 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.231 4.224 2.154 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.223 5.543 0.457 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.229 4.224 -0.698 1.00 0.00 H new ATOM 714 N GLU A 46 -8.362 0.941 2.811 1.00 0.00 N ATOM 715 CA GLU A 46 -8.545 0.139 4.015 1.00 0.00 C ATOM 716 C GLU A 46 -7.199 -0.284 4.597 1.00 0.00 C ATOM 717 O GLU A 46 -6.911 -0.039 5.769 1.00 0.00 O ATOM 718 CB GLU A 46 -9.392 -1.098 3.707 1.00 0.00 C ATOM 719 CG GLU A 46 -10.036 -1.715 4.937 1.00 0.00 C ATOM 720 CD GLU A 46 -11.084 -0.815 5.562 1.00 0.00 C ATOM 721 OE1 GLU A 46 -12.068 -0.481 4.869 1.00 0.00 O ATOM 722 OE2 GLU A 46 -10.919 -0.443 6.742 1.00 0.00 O ATOM 0 H GLU A 46 -8.692 0.497 1.954 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.064 0.751 4.753 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.172 -0.826 2.996 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.765 -1.846 3.221 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.495 -2.665 4.664 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.264 -1.934 5.675 1.00 0.00 H new ATOM 729 N PHE A 47 -6.378 -0.923 3.769 1.00 0.00 N ATOM 730 CA PHE A 47 -5.063 -1.383 4.201 1.00 0.00 C ATOM 731 C PHE A 47 -4.331 -0.289 4.973 1.00 0.00 C ATOM 732 O PHE A 47 -3.855 -0.513 6.086 1.00 0.00 O ATOM 733 CB PHE A 47 -4.230 -1.815 2.993 1.00 0.00 C ATOM 734 CG PHE A 47 -2.807 -2.151 3.336 1.00 0.00 C ATOM 735 CD1 PHE A 47 -1.900 -1.150 3.645 1.00 0.00 C ATOM 736 CD2 PHE A 47 -2.376 -3.468 3.351 1.00 0.00 C ATOM 737 CE1 PHE A 47 -0.589 -1.457 3.961 1.00 0.00 C ATOM 738 CE2 PHE A 47 -1.067 -3.781 3.666 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.173 -2.774 3.972 1.00 0.00 C ATOM 0 H PHE A 47 -6.600 -1.134 2.796 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.203 -2.238 4.862 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.699 -2.684 2.530 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.238 -1.016 2.252 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.220 -0.119 3.639 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -3.071 -4.260 3.114 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.109 -0.668 4.199 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.744 -4.812 3.673 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.850 -3.016 4.220 1.00 0.00 H new ATOM 749 N TRP A 48 -4.245 0.893 4.374 1.00 0.00 N ATOM 750 CA TRP A 48 -3.570 2.022 5.004 1.00 0.00 C ATOM 751 C TRP A 48 -4.398 2.575 6.159 1.00 0.00 C ATOM 752 O TRP A 48 -3.864 2.888 7.223 1.00 0.00 O ATOM 753 CB TRP A 48 -3.307 3.124 3.976 1.00 0.00 C ATOM 754 CG TRP A 48 -2.333 2.721 2.910 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.603 2.521 1.587 1.00 0.00 C ATOM 756 CD2 TRP A 48 -0.934 2.468 3.079 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.456 2.158 0.923 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.418 2.120 1.815 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.066 2.504 4.174 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.925 1.809 1.620 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.267 2.195 3.978 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.752 1.852 2.709 1.00 0.00 C ATOM 0 H TRP A 48 -4.634 1.095 3.453 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.618 1.669 5.400 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.250 3.407 3.508 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.928 4.007 4.490 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.575 2.632 1.129 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.389 1.950 -0.073 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.430 2.769 5.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.301 1.543 0.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.946 2.218 4.817 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.799 1.617 2.588 1.00 0.00 H new ATOM 773 N ALA A 49 -5.704 2.691 5.943 1.00 0.00 N ATOM 774 CA ALA A 49 -6.605 3.204 6.968 1.00 0.00 C ATOM 775 C ALA A 49 -6.148 2.784 8.361 1.00 0.00 C ATOM 776 O ALA A 49 -6.256 3.551 9.317 1.00 0.00 O ATOM 777 CB ALA A 49 -8.026 2.725 6.709 1.00 0.00 C ATOM 0 H ALA A 49 -6.162 2.437 5.068 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.586 4.293 6.922 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.688 3.115 7.482 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.358 3.081 5.733 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.051 1.635 6.726 1.00 0.00 H new