USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 266 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 42 SER OG : rot -70:sc= 0.445 USER MOD Set 1.2: A 43 THR OG1 : rot 59:sc= -0.0733 USER MOD Set 2.1: A 29 MET CE :methyl -141:sc= -0.0932 (180deg=-0.661) USER MOD Set 2.2: A 52 CYS SG : rot -59:sc= 0.222 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.73 K(o=-0.73,f=-1.3!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.396 K(o=-0.4,f=-3!) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.155 USER MOD ----------------------------------------------------------------- ATOM 297 N ALA A 22 29.394 15.886 -30.045 1.00 0.00 N ATOM 298 CA ALA A 22 28.859 14.539 -29.938 1.00 0.00 C ATOM 299 C ALA A 22 29.597 13.789 -28.827 1.00 0.00 C ATOM 300 O ALA A 22 28.987 13.032 -28.073 1.00 0.00 O ATOM 301 CB ALA A 22 28.973 13.835 -31.291 1.00 0.00 C ATOM 0 HA ALA A 22 27.802 14.566 -29.673 1.00 0.00 H new ATOM 0 HB1 ALA A 22 28.572 12.825 -31.210 1.00 0.00 H new ATOM 0 HB2 ALA A 22 28.408 14.391 -32.039 1.00 0.00 H new ATOM 0 HB3 ALA A 22 30.020 13.787 -31.589 1.00 0.00 H new ATOM 307 N LEU A 23 30.899 14.024 -28.761 1.00 0.00 N ATOM 308 CA LEU A 23 31.727 13.380 -27.755 1.00 0.00 C ATOM 309 C LEU A 23 31.430 13.996 -26.387 1.00 0.00 C ATOM 310 O LEU A 23 31.113 13.283 -25.437 1.00 0.00 O ATOM 311 CB LEU A 23 33.203 13.447 -28.153 1.00 0.00 C ATOM 312 CG LEU A 23 34.211 13.380 -27.004 1.00 0.00 C ATOM 313 CD1 LEU A 23 34.030 12.097 -26.190 1.00 0.00 C ATOM 314 CD2 LEU A 23 35.642 13.534 -27.520 1.00 0.00 C ATOM 0 H LEU A 23 31.402 14.652 -29.388 1.00 0.00 H new ATOM 0 HA LEU A 23 31.488 12.319 -27.686 1.00 0.00 H new ATOM 0 HB2 LEU A 23 33.411 12.627 -28.841 1.00 0.00 H new ATOM 0 HB3 LEU A 23 33.369 14.374 -28.702 1.00 0.00 H new ATOM 0 HG LEU A 23 34.019 14.217 -26.333 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.759 12.074 -25.380 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.023 12.069 -25.773 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.179 11.232 -26.836 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.338 13.483 -26.683 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.863 12.733 -28.225 1.00 0.00 H new ATOM 0 HD23 LEU A 23 35.747 14.497 -28.020 1.00 0.00 H new ATOM 326 N ASP A 24 31.544 15.315 -26.330 1.00 0.00 N ATOM 327 CA ASP A 24 31.292 16.035 -25.093 1.00 0.00 C ATOM 328 C ASP A 24 29.955 15.579 -24.506 1.00 0.00 C ATOM 329 O ASP A 24 29.817 15.453 -23.290 1.00 0.00 O ATOM 330 CB ASP A 24 31.210 17.543 -25.340 1.00 0.00 C ATOM 331 CG ASP A 24 32.462 18.331 -24.950 1.00 0.00 C ATOM 332 OD1 ASP A 24 33.016 18.020 -23.873 1.00 0.00 O ATOM 333 OD2 ASP A 24 32.838 19.226 -25.738 1.00 0.00 O ATOM 0 H ASP A 24 31.807 15.904 -27.120 1.00 0.00 H new ATOM 0 HA ASP A 24 32.114 15.826 -24.408 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.007 17.712 -26.398 1.00 0.00 H new ATOM 0 HB3 ASP A 24 30.361 17.941 -24.785 1.00 0.00 H new ATOM 338 N VAL A 25 29.003 15.345 -25.397 1.00 0.00 N ATOM 339 CA VAL A 25 27.681 14.906 -24.982 1.00 0.00 C ATOM 340 C VAL A 25 27.809 13.617 -24.168 1.00 0.00 C ATOM 341 O VAL A 25 27.360 13.554 -23.025 1.00 0.00 O ATOM 342 CB VAL A 25 26.773 14.753 -26.204 1.00 0.00 C ATOM 343 CG1 VAL A 25 25.419 14.159 -25.811 1.00 0.00 C ATOM 344 CG2 VAL A 25 26.597 16.090 -26.927 1.00 0.00 C ATOM 0 H VAL A 25 29.120 15.451 -26.405 1.00 0.00 H new ATOM 0 HA VAL A 25 27.215 15.652 -24.339 1.00 0.00 H new ATOM 0 HB VAL A 25 27.254 14.060 -26.894 1.00 0.00 H new ATOM 0 HG11 VAL A 25 24.793 14.061 -26.698 1.00 0.00 H new ATOM 0 HG12 VAL A 25 25.569 13.177 -25.362 1.00 0.00 H new ATOM 0 HG13 VAL A 25 24.929 14.815 -25.092 1.00 0.00 H new ATOM 0 HG21 VAL A 25 25.947 15.953 -27.792 1.00 0.00 H new ATOM 0 HG22 VAL A 25 26.149 16.815 -26.247 1.00 0.00 H new ATOM 0 HG23 VAL A 25 27.569 16.456 -27.258 1.00 0.00 H new ATOM 354 N LEU A 26 28.424 12.621 -24.789 1.00 0.00 N ATOM 355 CA LEU A 26 28.617 11.337 -24.135 1.00 0.00 C ATOM 356 C LEU A 26 29.281 11.557 -22.775 1.00 0.00 C ATOM 357 O LEU A 26 28.905 10.927 -21.787 1.00 0.00 O ATOM 358 CB LEU A 26 29.387 10.381 -25.049 1.00 0.00 C ATOM 359 CG LEU A 26 28.581 9.740 -26.181 1.00 0.00 C ATOM 360 CD1 LEU A 26 29.423 9.620 -27.453 1.00 0.00 C ATOM 361 CD2 LEU A 26 28.002 8.392 -25.747 1.00 0.00 C ATOM 0 H LEU A 26 28.795 12.677 -25.737 1.00 0.00 H new ATOM 0 HA LEU A 26 27.657 10.857 -23.947 1.00 0.00 H new ATOM 0 HB2 LEU A 26 30.224 10.925 -25.488 1.00 0.00 H new ATOM 0 HB3 LEU A 26 29.810 9.586 -24.436 1.00 0.00 H new ATOM 0 HG LEU A 26 27.739 10.392 -26.413 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.827 9.161 -28.242 1.00 0.00 H new ATOM 0 HD12 LEU A 26 29.745 10.612 -27.771 1.00 0.00 H new ATOM 0 HD13 LEU A 26 30.298 9.001 -27.253 1.00 0.00 H new ATOM 0 HD21 LEU A 26 27.434 7.958 -26.570 1.00 0.00 H new ATOM 0 HD22 LEU A 26 28.814 7.719 -25.472 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.345 8.537 -24.890 1.00 0.00 H new ATOM 373 N LEU A 27 30.258 12.452 -22.767 1.00 0.00 N ATOM 374 CA LEU A 27 30.979 12.762 -21.544 1.00 0.00 C ATOM 375 C LEU A 27 29.993 13.278 -20.493 1.00 0.00 C ATOM 376 O LEU A 27 30.133 12.982 -19.308 1.00 0.00 O ATOM 377 CB LEU A 27 32.132 13.726 -21.831 1.00 0.00 C ATOM 378 CG LEU A 27 33.247 13.188 -22.729 1.00 0.00 C ATOM 379 CD1 LEU A 27 34.238 14.295 -23.095 1.00 0.00 C ATOM 380 CD2 LEU A 27 33.942 11.988 -22.082 1.00 0.00 C ATOM 0 H LEU A 27 30.567 12.972 -23.588 1.00 0.00 H new ATOM 0 HA LEU A 27 31.440 11.863 -21.135 1.00 0.00 H new ATOM 0 HB2 LEU A 27 31.722 14.624 -22.293 1.00 0.00 H new ATOM 0 HB3 LEU A 27 32.572 14.028 -20.881 1.00 0.00 H new ATOM 0 HG LEU A 27 32.798 12.837 -23.658 1.00 0.00 H new ATOM 0 HD11 LEU A 27 35.021 13.886 -23.734 1.00 0.00 H new ATOM 0 HD12 LEU A 27 33.715 15.091 -23.626 1.00 0.00 H new ATOM 0 HD13 LEU A 27 34.685 14.698 -22.186 1.00 0.00 H new ATOM 0 HD21 LEU A 27 34.730 11.625 -22.741 1.00 0.00 H new ATOM 0 HD22 LEU A 27 34.376 12.290 -21.129 1.00 0.00 H new ATOM 0 HD23 LEU A 27 33.215 11.193 -21.914 1.00 0.00 H new ATOM 392 N SER A 28 29.019 14.041 -20.967 1.00 0.00 N ATOM 393 CA SER A 28 28.010 14.601 -20.083 1.00 0.00 C ATOM 394 C SER A 28 27.114 13.487 -19.539 1.00 0.00 C ATOM 395 O SER A 28 26.682 13.539 -18.388 1.00 0.00 O ATOM 396 CB SER A 28 27.168 15.654 -20.806 1.00 0.00 C ATOM 397 OG SER A 28 26.243 16.291 -19.929 1.00 0.00 O ATOM 0 H SER A 28 28.907 14.285 -21.951 1.00 0.00 H new ATOM 0 HA SER A 28 28.517 15.089 -19.251 1.00 0.00 H new ATOM 0 HB2 SER A 28 27.825 16.404 -21.247 1.00 0.00 H new ATOM 0 HB3 SER A 28 26.625 15.184 -21.626 1.00 0.00 H new ATOM 0 HG SER A 28 25.725 16.957 -20.427 1.00 0.00 H new ATOM 403 N MET A 29 26.862 12.504 -20.392 1.00 0.00 N ATOM 404 CA MET A 29 26.025 11.379 -20.011 1.00 0.00 C ATOM 405 C MET A 29 26.679 10.563 -18.894 1.00 0.00 C ATOM 406 O MET A 29 25.995 9.861 -18.151 1.00 0.00 O ATOM 407 CB MET A 29 25.790 10.482 -21.228 1.00 0.00 C ATOM 408 CG MET A 29 24.634 11.008 -22.081 1.00 0.00 C ATOM 409 SD MET A 29 23.659 9.644 -22.695 1.00 0.00 S ATOM 410 CE MET A 29 24.568 9.259 -24.182 1.00 0.00 C ATOM 0 H MET A 29 27.223 12.464 -21.345 1.00 0.00 H new ATOM 0 HA MET A 29 25.074 11.765 -19.644 1.00 0.00 H new ATOM 0 HB2 MET A 29 26.698 10.434 -21.829 1.00 0.00 H new ATOM 0 HB3 MET A 29 25.571 9.466 -20.899 1.00 0.00 H new ATOM 0 HG2 MET A 29 24.008 11.675 -21.489 1.00 0.00 H new ATOM 0 HG3 MET A 29 25.023 11.592 -22.915 1.00 0.00 H new ATOM 0 HE1 MET A 29 23.870 9.005 -24.980 1.00 0.00 H new ATOM 0 HE2 MET A 29 25.161 10.124 -24.480 1.00 0.00 H new ATOM 0 HE3 MET A 29 25.229 8.413 -23.995 1.00 0.00 H new ATOM 420 N GLY A 30 27.996 10.682 -18.810 1.00 0.00 N ATOM 421 CA GLY A 30 28.750 9.964 -17.797 1.00 0.00 C ATOM 422 C GLY A 30 29.627 8.883 -18.429 1.00 0.00 C ATOM 423 O GLY A 30 29.940 7.879 -17.790 1.00 0.00 O ATOM 0 H GLY A 30 28.560 11.265 -19.428 1.00 0.00 H new ATOM 0 HA2 GLY A 30 29.373 10.663 -17.239 1.00 0.00 H new ATOM 0 HA3 GLY A 30 28.064 9.509 -17.083 1.00 0.00 H new ATOM 427 N PHE A 31 30.000 9.123 -19.678 1.00 0.00 N ATOM 428 CA PHE A 31 30.835 8.182 -20.404 1.00 0.00 C ATOM 429 C PHE A 31 32.265 8.709 -20.541 1.00 0.00 C ATOM 430 O PHE A 31 32.476 9.913 -20.679 1.00 0.00 O ATOM 431 CB PHE A 31 30.226 8.027 -21.799 1.00 0.00 C ATOM 432 CG PHE A 31 28.945 7.192 -21.830 1.00 0.00 C ATOM 433 CD1 PHE A 31 27.756 7.758 -21.489 1.00 0.00 C ATOM 434 CD2 PHE A 31 28.994 5.884 -22.198 1.00 0.00 C ATOM 435 CE1 PHE A 31 26.566 6.983 -21.517 1.00 0.00 C ATOM 436 CE2 PHE A 31 27.804 5.109 -22.226 1.00 0.00 C ATOM 437 CZ PHE A 31 26.616 5.675 -21.885 1.00 0.00 C ATOM 0 H PHE A 31 29.739 9.956 -20.205 1.00 0.00 H new ATOM 0 HA PHE A 31 30.876 7.233 -19.870 1.00 0.00 H new ATOM 0 HB2 PHE A 31 30.012 9.017 -22.203 1.00 0.00 H new ATOM 0 HB3 PHE A 31 30.963 7.567 -22.457 1.00 0.00 H new ATOM 0 HD1 PHE A 31 27.717 8.797 -21.197 1.00 0.00 H new ATOM 0 HD2 PHE A 31 29.938 5.434 -22.469 1.00 0.00 H new ATOM 0 HE1 PHE A 31 25.622 7.432 -21.246 1.00 0.00 H new ATOM 0 HE2 PHE A 31 27.843 4.070 -22.518 1.00 0.00 H new ATOM 0 HZ PHE A 31 25.711 5.085 -21.906 1.00 0.00 H new ATOM 447 N PRO A 32 33.235 7.758 -20.496 1.00 0.00 N ATOM 448 CA PRO A 32 34.639 8.114 -20.613 1.00 0.00 C ATOM 449 C PRO A 32 34.998 8.462 -22.059 1.00 0.00 C ATOM 450 O PRO A 32 34.594 7.764 -22.988 1.00 0.00 O ATOM 451 CB PRO A 32 35.397 6.906 -20.087 1.00 0.00 C ATOM 452 CG PRO A 32 34.415 5.747 -20.130 1.00 0.00 C ATOM 453 CD PRO A 32 33.023 6.322 -20.334 1.00 0.00 C ATOM 0 HA PRO A 32 34.895 9.007 -20.043 1.00 0.00 H new ATOM 0 HB2 PRO A 32 36.274 6.698 -20.700 1.00 0.00 H new ATOM 0 HB3 PRO A 32 35.752 7.080 -19.071 1.00 0.00 H new ATOM 0 HG2 PRO A 32 34.668 5.063 -20.940 1.00 0.00 H new ATOM 0 HG3 PRO A 32 34.459 5.175 -19.203 1.00 0.00 H new ATOM 0 HD2 PRO A 32 32.541 5.891 -21.212 1.00 0.00 H new ATOM 0 HD3 PRO A 32 32.378 6.111 -19.481 1.00 0.00 H new ATOM 461 N ARG A 33 35.753 9.540 -22.205 1.00 0.00 N ATOM 462 CA ARG A 33 36.171 9.989 -23.522 1.00 0.00 C ATOM 463 C ARG A 33 36.519 8.789 -24.406 1.00 0.00 C ATOM 464 O ARG A 33 35.974 8.640 -25.499 1.00 0.00 O ATOM 465 CB ARG A 33 37.387 10.914 -23.429 1.00 0.00 C ATOM 466 CG ARG A 33 37.544 11.742 -24.706 1.00 0.00 C ATOM 467 CD ARG A 33 38.602 12.833 -24.525 1.00 0.00 C ATOM 468 NE ARG A 33 39.855 12.440 -25.208 1.00 0.00 N ATOM 469 CZ ARG A 33 40.020 12.447 -26.537 1.00 0.00 C ATOM 470 NH1 ARG A 33 39.013 12.826 -27.336 1.00 0.00 N ATOM 471 NH2 ARG A 33 41.193 12.075 -27.069 1.00 0.00 N ATOM 0 H ARG A 33 36.087 10.116 -21.432 1.00 0.00 H new ATOM 0 HA ARG A 33 35.341 10.542 -23.963 1.00 0.00 H new ATOM 0 HB2 ARG A 33 37.279 11.578 -22.572 1.00 0.00 H new ATOM 0 HB3 ARG A 33 38.287 10.322 -23.262 1.00 0.00 H new ATOM 0 HG2 ARG A 33 37.826 11.091 -25.534 1.00 0.00 H new ATOM 0 HG3 ARG A 33 36.589 12.197 -24.969 1.00 0.00 H new ATOM 0 HD2 ARG A 33 38.237 13.776 -24.931 1.00 0.00 H new ATOM 0 HD3 ARG A 33 38.792 12.995 -23.464 1.00 0.00 H new ATOM 0 HE ARG A 33 40.642 12.145 -24.630 1.00 0.00 H new ATOM 0 HH11 ARG A 33 38.120 13.109 -26.932 1.00 0.00 H new ATOM 0 HH12 ARG A 33 39.139 12.831 -28.348 1.00 0.00 H new ATOM 0 HH21 ARG A 33 41.960 11.787 -26.462 1.00 0.00 H new ATOM 0 HH22 ARG A 33 41.318 12.080 -28.081 1.00 0.00 H new ATOM 485 N ALA A 34 37.424 7.964 -23.900 1.00 0.00 N ATOM 486 CA ALA A 34 37.850 6.783 -24.630 1.00 0.00 C ATOM 487 C ALA A 34 36.619 6.034 -25.144 1.00 0.00 C ATOM 488 O ALA A 34 36.404 5.941 -26.351 1.00 0.00 O ATOM 489 CB ALA A 34 38.727 5.913 -23.726 1.00 0.00 C ATOM 0 H ALA A 34 37.874 8.090 -22.993 1.00 0.00 H new ATOM 0 HA ALA A 34 38.450 7.063 -25.496 1.00 0.00 H new ATOM 0 HB1 ALA A 34 39.047 5.026 -24.273 1.00 0.00 H new ATOM 0 HB2 ALA A 34 39.603 6.481 -23.412 1.00 0.00 H new ATOM 0 HB3 ALA A 34 38.157 5.611 -22.848 1.00 0.00 H new ATOM 495 N ARG A 35 35.843 5.519 -24.201 1.00 0.00 N ATOM 496 CA ARG A 35 34.639 4.781 -24.544 1.00 0.00 C ATOM 497 C ARG A 35 33.929 5.443 -25.727 1.00 0.00 C ATOM 498 O ARG A 35 33.703 4.807 -26.755 1.00 0.00 O ATOM 499 CB ARG A 35 33.678 4.713 -23.355 1.00 0.00 C ATOM 500 CG ARG A 35 33.891 3.429 -22.551 1.00 0.00 C ATOM 501 CD ARG A 35 33.363 2.211 -23.313 1.00 0.00 C ATOM 502 NE ARG A 35 34.394 1.150 -23.346 1.00 0.00 N ATOM 503 CZ ARG A 35 34.163 -0.110 -23.741 1.00 0.00 C ATOM 504 NH1 ARG A 35 32.935 -0.473 -24.138 1.00 0.00 N ATOM 505 NH2 ARG A 35 35.158 -1.006 -23.738 1.00 0.00 N ATOM 0 H ARG A 35 36.025 5.598 -23.200 1.00 0.00 H new ATOM 0 HA ARG A 35 34.937 3.768 -24.815 1.00 0.00 H new ATOM 0 HB2 ARG A 35 33.829 5.579 -22.711 1.00 0.00 H new ATOM 0 HB3 ARG A 35 32.649 4.757 -23.712 1.00 0.00 H new ATOM 0 HG2 ARG A 35 34.953 3.299 -22.341 1.00 0.00 H new ATOM 0 HG3 ARG A 35 33.383 3.509 -21.590 1.00 0.00 H new ATOM 0 HD2 ARG A 35 32.458 1.836 -22.834 1.00 0.00 H new ATOM 0 HD3 ARG A 35 33.091 2.497 -24.329 1.00 0.00 H new ATOM 0 HE ARG A 35 35.339 1.393 -23.050 1.00 0.00 H new ATOM 0 HH11 ARG A 35 32.177 0.209 -24.139 1.00 0.00 H new ATOM 0 HH12 ARG A 35 32.759 -1.432 -24.439 1.00 0.00 H new ATOM 0 HH21 ARG A 35 36.092 -0.730 -23.435 1.00 0.00 H new ATOM 0 HH22 ARG A 35 34.982 -1.965 -24.039 1.00 0.00 H new ATOM 519 N ALA A 36 33.598 6.713 -25.542 1.00 0.00 N ATOM 520 CA ALA A 36 32.919 7.468 -26.581 1.00 0.00 C ATOM 521 C ALA A 36 33.781 7.477 -27.845 1.00 0.00 C ATOM 522 O ALA A 36 33.278 7.259 -28.946 1.00 0.00 O ATOM 523 CB ALA A 36 32.616 8.879 -26.073 1.00 0.00 C ATOM 0 H ALA A 36 33.788 7.238 -24.688 1.00 0.00 H new ATOM 0 HA ALA A 36 31.967 7.001 -26.834 1.00 0.00 H new ATOM 0 HB1 ALA A 36 32.107 9.445 -26.853 1.00 0.00 H new ATOM 0 HB2 ALA A 36 31.977 8.819 -25.192 1.00 0.00 H new ATOM 0 HB3 ALA A 36 33.548 9.380 -25.812 1.00 0.00 H new ATOM 529 N GLN A 37 35.066 7.731 -27.645 1.00 0.00 N ATOM 530 CA GLN A 37 36.003 7.771 -28.755 1.00 0.00 C ATOM 531 C GLN A 37 35.936 6.468 -29.554 1.00 0.00 C ATOM 532 O GLN A 37 35.532 6.468 -30.716 1.00 0.00 O ATOM 533 CB GLN A 37 37.426 8.039 -28.262 1.00 0.00 C ATOM 534 CG GLN A 37 37.736 9.538 -28.268 1.00 0.00 C ATOM 535 CD GLN A 37 38.816 9.870 -29.299 1.00 0.00 C ATOM 536 OE1 GLN A 37 39.684 9.071 -29.607 1.00 0.00 O ATOM 537 NE2 GLN A 37 38.714 11.092 -29.814 1.00 0.00 N ATOM 0 H GLN A 37 35.480 7.911 -26.731 1.00 0.00 H new ATOM 0 HA GLN A 37 35.721 8.593 -29.413 1.00 0.00 H new ATOM 0 HB2 GLN A 37 37.546 7.643 -27.253 1.00 0.00 H new ATOM 0 HB3 GLN A 37 38.140 7.514 -28.897 1.00 0.00 H new ATOM 0 HG2 GLN A 37 36.829 10.100 -28.492 1.00 0.00 H new ATOM 0 HG3 GLN A 37 38.067 9.849 -27.277 1.00 0.00 H new ATOM 0 HE21 GLN A 37 37.962 11.712 -29.512 1.00 0.00 H new ATOM 0 HE22 GLN A 37 39.388 11.410 -30.511 1.00 0.00 H new ATOM 546 N LYS A 38 36.337 5.389 -28.899 1.00 0.00 N ATOM 547 CA LYS A 38 36.328 4.082 -29.534 1.00 0.00 C ATOM 548 C LYS A 38 35.015 3.900 -30.298 1.00 0.00 C ATOM 549 O LYS A 38 35.023 3.598 -31.490 1.00 0.00 O ATOM 550 CB LYS A 38 36.596 2.983 -28.503 1.00 0.00 C ATOM 551 CG LYS A 38 36.997 1.675 -29.187 1.00 0.00 C ATOM 552 CD LYS A 38 38.149 0.997 -28.441 1.00 0.00 C ATOM 553 CE LYS A 38 39.312 0.695 -29.387 1.00 0.00 C ATOM 554 NZ LYS A 38 39.016 -0.501 -30.207 1.00 0.00 N ATOM 0 H LYS A 38 36.670 5.393 -27.935 1.00 0.00 H new ATOM 0 HA LYS A 38 37.135 4.008 -30.263 1.00 0.00 H new ATOM 0 HB2 LYS A 38 37.388 3.301 -27.825 1.00 0.00 H new ATOM 0 HB3 LYS A 38 35.704 2.822 -27.898 1.00 0.00 H new ATOM 0 HG2 LYS A 38 36.139 1.003 -29.227 1.00 0.00 H new ATOM 0 HG3 LYS A 38 37.293 1.875 -30.217 1.00 0.00 H new ATOM 0 HD2 LYS A 38 38.492 1.641 -27.631 1.00 0.00 H new ATOM 0 HD3 LYS A 38 37.797 0.072 -27.985 1.00 0.00 H new ATOM 0 HE2 LYS A 38 39.493 1.552 -30.036 1.00 0.00 H new ATOM 0 HE3 LYS A 38 40.224 0.532 -28.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 39.816 -0.692 -30.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 38.866 -1.320 -29.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 38.158 -0.332 -30.770 1.00 0.00 H new ATOM 568 N ALA A 39 33.918 4.092 -29.580 1.00 0.00 N ATOM 569 CA ALA A 39 32.600 3.953 -30.176 1.00 0.00 C ATOM 570 C ALA A 39 32.484 4.899 -31.373 1.00 0.00 C ATOM 571 O ALA A 39 32.379 4.451 -32.514 1.00 0.00 O ATOM 572 CB ALA A 39 31.530 4.221 -29.116 1.00 0.00 C ATOM 0 H ALA A 39 33.915 4.343 -28.591 1.00 0.00 H new ATOM 0 HA ALA A 39 32.450 2.937 -30.542 1.00 0.00 H new ATOM 0 HB1 ALA A 39 30.541 4.117 -29.563 1.00 0.00 H new ATOM 0 HB2 ALA A 39 31.637 3.505 -28.301 1.00 0.00 H new ATOM 0 HB3 ALA A 39 31.648 5.233 -28.728 1.00 0.00 H new ATOM 578 N LEU A 40 32.506 6.189 -31.072 1.00 0.00 N ATOM 579 CA LEU A 40 32.405 7.201 -32.109 1.00 0.00 C ATOM 580 C LEU A 40 33.243 6.774 -33.316 1.00 0.00 C ATOM 581 O LEU A 40 32.778 6.838 -34.453 1.00 0.00 O ATOM 582 CB LEU A 40 32.782 8.576 -31.554 1.00 0.00 C ATOM 583 CG LEU A 40 31.657 9.355 -30.870 1.00 0.00 C ATOM 584 CD1 LEU A 40 32.168 10.068 -29.616 1.00 0.00 C ATOM 585 CD2 LEU A 40 30.987 10.323 -31.847 1.00 0.00 C ATOM 0 H LEU A 40 32.592 6.556 -30.124 1.00 0.00 H new ATOM 0 HA LEU A 40 31.375 7.293 -32.452 1.00 0.00 H new ATOM 0 HB2 LEU A 40 33.594 8.447 -30.839 1.00 0.00 H new ATOM 0 HB3 LEU A 40 33.171 9.182 -32.372 1.00 0.00 H new ATOM 0 HG LEU A 40 30.896 8.644 -30.549 1.00 0.00 H new ATOM 0 HD11 LEU A 40 31.349 10.614 -29.149 1.00 0.00 H new ATOM 0 HD12 LEU A 40 32.561 9.333 -28.914 1.00 0.00 H new ATOM 0 HD13 LEU A 40 32.959 10.766 -29.891 1.00 0.00 H new ATOM 0 HD21 LEU A 40 30.191 10.864 -31.335 1.00 0.00 H new ATOM 0 HD22 LEU A 40 31.726 11.032 -32.221 1.00 0.00 H new ATOM 0 HD23 LEU A 40 30.566 9.764 -32.682 1.00 0.00 H new ATOM 597 N ALA A 41 34.464 6.347 -33.028 1.00 0.00 N ATOM 598 CA ALA A 41 35.370 5.910 -34.075 1.00 0.00 C ATOM 599 C ALA A 41 34.682 4.840 -34.926 1.00 0.00 C ATOM 600 O ALA A 41 34.515 5.014 -36.132 1.00 0.00 O ATOM 601 CB ALA A 41 36.671 5.406 -33.447 1.00 0.00 C ATOM 0 H ALA A 41 34.846 6.295 -32.084 1.00 0.00 H new ATOM 0 HA ALA A 41 35.625 6.741 -34.732 1.00 0.00 H new ATOM 0 HB1 ALA A 41 37.351 5.078 -34.233 1.00 0.00 H new ATOM 0 HB2 ALA A 41 37.136 6.211 -32.878 1.00 0.00 H new ATOM 0 HB3 ALA A 41 36.454 4.570 -32.782 1.00 0.00 H new ATOM 607 N SER A 42 34.300 3.758 -34.264 1.00 0.00 N ATOM 608 CA SER A 42 33.633 2.661 -34.944 1.00 0.00 C ATOM 609 C SER A 42 32.532 3.203 -35.857 1.00 0.00 C ATOM 610 O SER A 42 32.370 2.738 -36.984 1.00 0.00 O ATOM 611 CB SER A 42 33.049 1.665 -33.941 1.00 0.00 C ATOM 612 OG SER A 42 31.915 2.196 -33.260 1.00 0.00 O ATOM 0 H SER A 42 34.440 3.618 -33.263 1.00 0.00 H new ATOM 0 HA SER A 42 34.371 2.135 -35.549 1.00 0.00 H new ATOM 0 HB2 SER A 42 32.764 0.751 -34.462 1.00 0.00 H new ATOM 0 HB3 SER A 42 33.814 1.392 -33.214 1.00 0.00 H new ATOM 0 HG SER A 42 32.203 2.905 -32.648 1.00 0.00 H new ATOM 618 N THR A 43 31.803 4.179 -35.336 1.00 0.00 N ATOM 619 CA THR A 43 30.722 4.790 -36.090 1.00 0.00 C ATOM 620 C THR A 43 31.134 6.177 -36.587 1.00 0.00 C ATOM 621 O THR A 43 30.301 7.075 -36.696 1.00 0.00 O ATOM 622 CB THR A 43 29.477 4.809 -35.201 1.00 0.00 C ATOM 623 OG1 THR A 43 29.971 5.191 -33.920 1.00 0.00 O ATOM 624 CG2 THR A 43 28.898 3.411 -34.974 1.00 0.00 C ATOM 0 H THR A 43 31.940 4.562 -34.401 1.00 0.00 H new ATOM 0 HA THR A 43 30.491 4.214 -36.986 1.00 0.00 H new ATOM 0 HB THR A 43 28.718 5.448 -35.653 1.00 0.00 H new ATOM 0 HG1 THR A 43 30.409 6.065 -33.986 1.00 0.00 H new ATOM 0 HG21 THR A 43 28.016 3.481 -34.337 1.00 0.00 H new ATOM 0 HG22 THR A 43 28.619 2.973 -35.932 1.00 0.00 H new ATOM 0 HG23 THR A 43 29.645 2.782 -34.491 1.00 0.00 H new ATOM 632 N GLY A 44 32.421 6.309 -36.875 1.00 0.00 N ATOM 633 CA GLY A 44 32.954 7.571 -37.357 1.00 0.00 C ATOM 634 C GLY A 44 32.799 8.670 -36.304 1.00 0.00 C ATOM 635 O GLY A 44 33.706 8.904 -35.507 1.00 0.00 O ATOM 0 H GLY A 44 33.110 5.562 -36.784 1.00 0.00 H new ATOM 0 HA2 GLY A 44 34.007 7.452 -37.611 1.00 0.00 H new ATOM 0 HA3 GLY A 44 32.437 7.863 -38.271 1.00 0.00 H new ATOM 639 N GLY A 45 31.643 9.316 -36.335 1.00 0.00 N ATOM 640 CA GLY A 45 31.357 10.385 -35.393 1.00 0.00 C ATOM 641 C GLY A 45 30.283 11.327 -35.942 1.00 0.00 C ATOM 642 O GLY A 45 30.572 12.474 -36.278 1.00 0.00 O ATOM 0 H GLY A 45 30.893 9.120 -36.998 1.00 0.00 H new ATOM 0 HA2 GLY A 45 31.024 9.961 -34.446 1.00 0.00 H new ATOM 0 HA3 GLY A 45 32.268 10.947 -35.188 1.00 0.00 H new ATOM 646 N ARG A 46 29.067 10.807 -36.017 1.00 0.00 N ATOM 647 CA ARG A 46 27.949 11.587 -36.520 1.00 0.00 C ATOM 648 C ARG A 46 27.002 11.955 -35.376 1.00 0.00 C ATOM 649 O ARG A 46 26.705 13.129 -35.164 1.00 0.00 O ATOM 650 CB ARG A 46 27.173 10.813 -37.587 1.00 0.00 C ATOM 651 CG ARG A 46 27.515 11.319 -38.989 1.00 0.00 C ATOM 652 CD ARG A 46 26.478 12.335 -39.474 1.00 0.00 C ATOM 653 NE ARG A 46 27.142 13.612 -39.816 1.00 0.00 N ATOM 654 CZ ARG A 46 26.505 14.680 -40.314 1.00 0.00 C ATOM 655 NH1 ARG A 46 25.184 14.631 -40.531 1.00 0.00 N ATOM 656 NH2 ARG A 46 27.189 15.798 -40.595 1.00 0.00 N ATOM 0 H ARG A 46 28.831 9.855 -35.738 1.00 0.00 H new ATOM 0 HA ARG A 46 28.353 12.495 -36.968 1.00 0.00 H new ATOM 0 HB2 ARG A 46 27.407 9.751 -37.513 1.00 0.00 H new ATOM 0 HB3 ARG A 46 26.102 10.917 -37.410 1.00 0.00 H new ATOM 0 HG2 ARG A 46 28.504 11.778 -38.983 1.00 0.00 H new ATOM 0 HG3 ARG A 46 27.558 10.479 -39.682 1.00 0.00 H new ATOM 0 HD2 ARG A 46 25.953 11.944 -40.346 1.00 0.00 H new ATOM 0 HD3 ARG A 46 25.729 12.501 -38.699 1.00 0.00 H new ATOM 0 HE ARG A 46 28.148 13.684 -39.663 1.00 0.00 H new ATOM 0 HH11 ARG A 46 24.663 13.780 -40.317 1.00 0.00 H new ATOM 0 HH12 ARG A 46 24.699 15.444 -40.910 1.00 0.00 H new ATOM 0 HH21 ARG A 46 28.195 15.836 -40.430 1.00 0.00 H new ATOM 0 HH22 ARG A 46 26.704 16.611 -40.974 1.00 0.00 H new ATOM 670 N SER A 47 26.553 10.928 -34.668 1.00 0.00 N ATOM 671 CA SER A 47 25.646 11.128 -33.551 1.00 0.00 C ATOM 672 C SER A 47 26.102 10.296 -32.351 1.00 0.00 C ATOM 673 O SER A 47 26.985 9.450 -32.477 1.00 0.00 O ATOM 674 CB SER A 47 24.211 10.764 -33.935 1.00 0.00 C ATOM 675 OG SER A 47 23.754 11.508 -35.062 1.00 0.00 O ATOM 0 H SER A 47 26.801 9.955 -34.847 1.00 0.00 H new ATOM 0 HA SER A 47 25.664 12.184 -33.281 1.00 0.00 H new ATOM 0 HB2 SER A 47 24.154 9.698 -34.157 1.00 0.00 H new ATOM 0 HB3 SER A 47 23.551 10.948 -33.087 1.00 0.00 H new ATOM 0 HG SER A 47 22.834 11.245 -35.276 1.00 0.00 H new ATOM 681 N VAL A 48 25.479 10.567 -31.213 1.00 0.00 N ATOM 682 CA VAL A 48 25.809 9.854 -29.991 1.00 0.00 C ATOM 683 C VAL A 48 24.997 8.559 -29.926 1.00 0.00 C ATOM 684 O VAL A 48 25.454 7.563 -29.367 1.00 0.00 O ATOM 685 CB VAL A 48 25.586 10.761 -28.779 1.00 0.00 C ATOM 686 CG1 VAL A 48 26.684 11.823 -28.680 1.00 0.00 C ATOM 687 CG2 VAL A 48 24.200 11.407 -28.825 1.00 0.00 C ATOM 0 H VAL A 48 24.748 11.271 -31.112 1.00 0.00 H new ATOM 0 HA VAL A 48 26.863 9.577 -29.983 1.00 0.00 H new ATOM 0 HB VAL A 48 25.637 10.142 -27.883 1.00 0.00 H new ATOM 0 HG11 VAL A 48 26.502 12.454 -27.810 1.00 0.00 H new ATOM 0 HG12 VAL A 48 27.654 11.336 -28.578 1.00 0.00 H new ATOM 0 HG13 VAL A 48 26.679 12.436 -29.581 1.00 0.00 H new ATOM 0 HG21 VAL A 48 24.067 12.046 -27.952 1.00 0.00 H new ATOM 0 HG22 VAL A 48 24.108 12.006 -29.731 1.00 0.00 H new ATOM 0 HG23 VAL A 48 23.436 10.630 -28.825 1.00 0.00 H new ATOM 697 N GLN A 49 23.806 8.615 -30.504 1.00 0.00 N ATOM 698 CA GLN A 49 22.926 7.459 -30.519 1.00 0.00 C ATOM 699 C GLN A 49 23.680 6.224 -31.016 1.00 0.00 C ATOM 700 O GLN A 49 23.721 5.201 -30.333 1.00 0.00 O ATOM 701 CB GLN A 49 21.686 7.725 -31.374 1.00 0.00 C ATOM 702 CG GLN A 49 20.643 6.621 -31.187 1.00 0.00 C ATOM 703 CD GLN A 49 20.224 6.028 -32.533 1.00 0.00 C ATOM 704 OE1 GLN A 49 20.812 6.294 -33.568 1.00 0.00 O ATOM 705 NE2 GLN A 49 19.176 5.212 -32.462 1.00 0.00 N ATOM 0 H GLN A 49 23.430 9.443 -30.965 1.00 0.00 H new ATOM 0 HA GLN A 49 22.590 7.270 -29.499 1.00 0.00 H new ATOM 0 HB2 GLN A 49 21.253 8.688 -31.104 1.00 0.00 H new ATOM 0 HB3 GLN A 49 21.971 7.787 -32.424 1.00 0.00 H new ATOM 0 HG2 GLN A 49 21.050 5.835 -30.551 1.00 0.00 H new ATOM 0 HG3 GLN A 49 19.769 7.024 -30.676 1.00 0.00 H new ATOM 0 HE21 GLN A 49 18.730 5.032 -31.563 1.00 0.00 H new ATOM 0 HE22 GLN A 49 18.819 4.766 -33.307 1.00 0.00 H new ATOM 714 N THR A 50 24.258 6.359 -32.201 1.00 0.00 N ATOM 715 CA THR A 50 25.008 5.267 -32.797 1.00 0.00 C ATOM 716 C THR A 50 26.092 4.778 -31.835 1.00 0.00 C ATOM 717 O THR A 50 26.361 3.580 -31.754 1.00 0.00 O ATOM 718 CB THR A 50 25.560 5.750 -34.139 1.00 0.00 C ATOM 719 OG1 THR A 50 25.883 4.549 -34.834 1.00 0.00 O ATOM 720 CG2 THR A 50 26.902 6.470 -33.996 1.00 0.00 C ATOM 0 H THR A 50 24.222 7.209 -32.764 1.00 0.00 H new ATOM 0 HA THR A 50 24.369 4.404 -32.984 1.00 0.00 H new ATOM 0 HB THR A 50 24.838 6.418 -34.608 1.00 0.00 H new ATOM 0 HG1 THR A 50 26.247 4.770 -35.717 1.00 0.00 H new ATOM 0 HG21 THR A 50 27.249 6.792 -34.978 1.00 0.00 H new ATOM 0 HG22 THR A 50 26.781 7.340 -33.351 1.00 0.00 H new ATOM 0 HG23 THR A 50 27.634 5.792 -33.557 1.00 0.00 H new ATOM 728 N ALA A 51 26.686 5.729 -31.130 1.00 0.00 N ATOM 729 CA ALA A 51 27.736 5.410 -30.176 1.00 0.00 C ATOM 730 C ALA A 51 27.127 4.671 -28.983 1.00 0.00 C ATOM 731 O ALA A 51 27.732 3.743 -28.448 1.00 0.00 O ATOM 732 CB ALA A 51 28.456 6.694 -29.761 1.00 0.00 C ATOM 0 H ALA A 51 26.461 6.721 -31.200 1.00 0.00 H new ATOM 0 HA ALA A 51 28.478 4.752 -30.628 1.00 0.00 H new ATOM 0 HB1 ALA A 51 29.243 6.455 -29.046 1.00 0.00 H new ATOM 0 HB2 ALA A 51 28.895 7.165 -30.640 1.00 0.00 H new ATOM 0 HB3 ALA A 51 27.743 7.378 -29.301 1.00 0.00 H new ATOM 738 N CYS A 52 25.937 5.110 -28.600 1.00 0.00 N ATOM 739 CA CYS A 52 25.239 4.502 -27.480 1.00 0.00 C ATOM 740 C CYS A 52 25.034 3.018 -27.791 1.00 0.00 C ATOM 741 O CYS A 52 25.475 2.154 -27.034 1.00 0.00 O ATOM 742 CB CYS A 52 23.916 5.211 -27.185 1.00 0.00 C ATOM 743 SG CYS A 52 23.952 5.924 -25.500 1.00 0.00 S ATOM 0 H CYS A 52 25.438 5.880 -29.046 1.00 0.00 H new ATOM 0 HA CYS A 52 25.839 4.604 -26.576 1.00 0.00 H new ATOM 0 HB2 CYS A 52 23.744 5.999 -27.919 1.00 0.00 H new ATOM 0 HB3 CYS A 52 23.089 4.507 -27.274 1.00 0.00 H new ATOM 0 HG CYS A 52 24.158 4.978 -24.633 1.00 0.00 H new ATOM 749 N ASP A 53 24.363 2.766 -28.906 1.00 0.00 N ATOM 750 CA ASP A 53 24.094 1.402 -29.325 1.00 0.00 C ATOM 751 C ASP A 53 25.394 0.596 -29.292 1.00 0.00 C ATOM 752 O ASP A 53 25.469 -0.442 -28.637 1.00 0.00 O ATOM 753 CB ASP A 53 23.549 1.363 -30.755 1.00 0.00 C ATOM 754 CG ASP A 53 22.495 0.285 -31.016 1.00 0.00 C ATOM 755 OD1 ASP A 53 21.339 0.509 -30.597 1.00 0.00 O ATOM 756 OD2 ASP A 53 22.869 -0.738 -31.630 1.00 0.00 O ATOM 0 H ASP A 53 23.998 3.484 -29.532 1.00 0.00 H new ATOM 0 HA ASP A 53 23.354 0.980 -28.645 1.00 0.00 H new ATOM 0 HB2 ASP A 53 23.118 2.336 -30.990 1.00 0.00 H new ATOM 0 HB3 ASP A 53 24.382 1.209 -31.441 1.00 0.00 H new ATOM 761 N TRP A 54 26.386 1.106 -30.007 1.00 0.00 N ATOM 762 CA TRP A 54 27.680 0.447 -30.068 1.00 0.00 C ATOM 763 C TRP A 54 28.169 0.232 -28.634 1.00 0.00 C ATOM 764 O TRP A 54 28.554 -0.876 -28.265 1.00 0.00 O ATOM 765 CB TRP A 54 28.664 1.249 -30.921 1.00 0.00 C ATOM 766 CG TRP A 54 30.039 0.593 -31.067 1.00 0.00 C ATOM 767 CD1 TRP A 54 30.509 -0.117 -32.102 1.00 0.00 C ATOM 768 CD2 TRP A 54 31.110 0.616 -30.099 1.00 0.00 C ATOM 769 NE1 TRP A 54 31.799 -0.551 -31.873 1.00 0.00 N ATOM 770 CE2 TRP A 54 32.176 -0.092 -30.617 1.00 0.00 C ATOM 771 CE3 TRP A 54 31.175 1.214 -28.829 1.00 0.00 C ATOM 772 CZ2 TRP A 54 33.384 -0.267 -29.932 1.00 0.00 C ATOM 773 CZ3 TRP A 54 32.390 1.030 -28.157 1.00 0.00 C ATOM 774 CH2 TRP A 54 33.472 0.320 -28.664 1.00 0.00 C ATOM 0 H TRP A 54 26.320 1.968 -30.549 1.00 0.00 H new ATOM 0 HA TRP A 54 27.596 -0.524 -30.556 1.00 0.00 H new ATOM 0 HB2 TRP A 54 28.235 1.394 -31.912 1.00 0.00 H new ATOM 0 HB3 TRP A 54 28.789 2.238 -30.480 1.00 0.00 H new ATOM 0 HD1 TRP A 54 29.949 -0.324 -33.002 1.00 0.00 H new ATOM 0 HE1 TRP A 54 32.371 -1.107 -32.509 1.00 0.00 H new ATOM 0 HE3 TRP A 54 30.353 1.771 -28.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 34.204 -0.825 -30.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 32.493 1.471 -27.176 1.00 0.00 H new ATOM 0 HH2 TRP A 54 34.377 0.222 -28.082 1.00 0.00 H new ATOM 785 N LEU A 55 28.138 1.310 -27.864 1.00 0.00 N ATOM 786 CA LEU A 55 28.573 1.254 -26.479 1.00 0.00 C ATOM 787 C LEU A 55 27.941 0.037 -25.800 1.00 0.00 C ATOM 788 O LEU A 55 28.636 -0.918 -25.458 1.00 0.00 O ATOM 789 CB LEU A 55 28.277 2.577 -25.770 1.00 0.00 C ATOM 790 CG LEU A 55 29.389 3.627 -25.819 1.00 0.00 C ATOM 791 CD1 LEU A 55 28.807 5.042 -25.805 1.00 0.00 C ATOM 792 CD2 LEU A 55 30.397 3.411 -24.688 1.00 0.00 C ATOM 0 H LEU A 55 27.818 2.228 -28.174 1.00 0.00 H new ATOM 0 HA LEU A 55 29.654 1.125 -26.424 1.00 0.00 H new ATOM 0 HB2 LEU A 55 27.377 3.008 -26.209 1.00 0.00 H new ATOM 0 HB3 LEU A 55 28.051 2.364 -24.725 1.00 0.00 H new ATOM 0 HG LEU A 55 29.929 3.510 -26.759 1.00 0.00 H new ATOM 0 HD11 LEU A 55 29.618 5.769 -25.840 1.00 0.00 H new ATOM 0 HD12 LEU A 55 28.160 5.178 -26.671 1.00 0.00 H new ATOM 0 HD13 LEU A 55 28.228 5.188 -24.893 1.00 0.00 H new ATOM 0 HD21 LEU A 55 31.177 4.170 -24.746 1.00 0.00 H new ATOM 0 HD22 LEU A 55 29.888 3.486 -23.727 1.00 0.00 H new ATOM 0 HD23 LEU A 55 30.846 2.422 -24.784 1.00 0.00 H new ATOM 804 N PHE A 56 26.630 0.113 -25.623 1.00 0.00 N ATOM 805 CA PHE A 56 25.896 -0.970 -24.991 1.00 0.00 C ATOM 806 C PHE A 56 26.188 -2.305 -25.679 1.00 0.00 C ATOM 807 O PHE A 56 26.532 -3.285 -25.020 1.00 0.00 O ATOM 808 CB PHE A 56 24.408 -0.649 -25.138 1.00 0.00 C ATOM 809 CG PHE A 56 24.026 0.757 -24.671 1.00 0.00 C ATOM 810 CD1 PHE A 56 24.473 1.221 -23.473 1.00 0.00 C ATOM 811 CD2 PHE A 56 23.239 1.543 -25.454 1.00 0.00 C ATOM 812 CE1 PHE A 56 24.118 2.525 -23.040 1.00 0.00 C ATOM 813 CE2 PHE A 56 22.885 2.848 -25.021 1.00 0.00 C ATOM 814 CZ PHE A 56 23.331 3.312 -23.822 1.00 0.00 C ATOM 0 H PHE A 56 26.057 0.908 -25.906 1.00 0.00 H new ATOM 0 HA PHE A 56 26.191 -1.058 -23.945 1.00 0.00 H new ATOM 0 HB2 PHE A 56 24.124 -0.763 -26.184 1.00 0.00 H new ATOM 0 HB3 PHE A 56 23.831 -1.379 -24.570 1.00 0.00 H new ATOM 0 HD1 PHE A 56 25.098 0.597 -22.851 1.00 0.00 H new ATOM 0 HD2 PHE A 56 22.883 1.174 -26.405 1.00 0.00 H new ATOM 0 HE1 PHE A 56 24.473 2.893 -22.089 1.00 0.00 H new ATOM 0 HE2 PHE A 56 22.262 3.473 -25.643 1.00 0.00 H new ATOM 0 HZ PHE A 56 23.060 4.304 -23.492 1.00 0.00 H new