USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 381 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 21 THR OG1 : rot -28:sc= 0.0767 USER MOD Single : A 22 GLN : amide:sc= -0.0218 X(o=-0.022,f=-0.4) USER MOD Single : A 24 GLN : amide:sc= -1.42! K(o=-1.4!,f=-2) USER MOD Single : A 26 LYS NZ :NH3+ 151:sc= 0.0506 (180deg=0) USER MOD Single : A 31 SER OG : rot -100:sc= -0.206 USER MOD Single : A 34 LYS NZ :NH3+ 139:sc= 0.169 (180deg=0) USER MOD Single : A 35 SER OG : rot 33:sc= 0.557 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.446 X(o=-0.45,f=-0.0037) USER MOD Single : A 50 THR OG1 : rot -72:sc= -2.43! USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 22:sc= 0.909 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.648 0.478 4.536 1.00 0.00 N ATOM 286 CA THR A 21 -10.370 0.565 5.799 1.00 0.00 C ATOM 287 C THR A 21 -9.410 0.729 6.972 1.00 0.00 C ATOM 288 O THR A 21 -8.216 0.454 6.850 1.00 0.00 O ATOM 289 CB THR A 21 -11.241 -0.684 6.036 1.00 0.00 C ATOM 290 OG1 THR A 21 -10.424 -1.861 6.022 1.00 0.00 O ATOM 291 CG2 THR A 21 -12.322 -0.799 4.972 1.00 0.00 C ATOM 0 HA THR A 21 -11.014 1.442 5.734 1.00 0.00 H new ATOM 0 HB THR A 21 -11.720 -0.586 7.010 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.637 -1.707 5.458 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.924 -1.688 5.160 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.959 0.085 5.004 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.858 -0.876 3.989 1.00 0.00 H new ATOM 299 N GLN A 22 -9.938 1.177 8.106 1.00 0.00 N ATOM 300 CA GLN A 22 -9.124 1.377 9.300 1.00 0.00 C ATOM 301 C GLN A 22 -8.289 0.138 9.603 1.00 0.00 C ATOM 302 O GLN A 22 -7.059 0.184 9.579 1.00 0.00 O ATOM 303 CB GLN A 22 -10.014 1.713 10.497 1.00 0.00 C ATOM 304 CG GLN A 22 -10.330 3.194 10.624 1.00 0.00 C ATOM 305 CD GLN A 22 -11.517 3.463 11.528 1.00 0.00 C ATOM 306 OE1 GLN A 22 -12.549 2.798 11.430 1.00 0.00 O ATOM 307 NE2 GLN A 22 -11.376 4.439 12.417 1.00 0.00 N ATOM 0 H GLN A 22 -10.924 1.408 8.224 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.447 2.211 9.114 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.948 1.157 10.412 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.523 1.375 11.410 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.456 3.716 11.014 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.531 3.605 9.635 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.503 4.964 12.463 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -12.141 4.663 13.054 1.00 0.00 H new ATOM 316 N GLY A 23 -8.965 -0.970 9.890 1.00 0.00 N ATOM 317 CA GLY A 23 -8.269 -2.206 10.195 1.00 0.00 C ATOM 318 C GLY A 23 -7.033 -2.403 9.339 1.00 0.00 C ATOM 319 O GLY A 23 -5.955 -2.697 9.852 1.00 0.00 O ATOM 0 H GLY A 23 -9.983 -1.034 9.917 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.983 -2.208 11.247 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.947 -3.047 10.048 1.00 0.00 H new ATOM 323 N GLN A 24 -7.192 -2.241 8.029 1.00 0.00 N ATOM 324 CA GLN A 24 -6.080 -2.404 7.099 1.00 0.00 C ATOM 325 C GLN A 24 -4.962 -1.415 7.408 1.00 0.00 C ATOM 326 O GLN A 24 -3.826 -1.809 7.673 1.00 0.00 O ATOM 327 CB GLN A 24 -6.560 -2.216 5.659 1.00 0.00 C ATOM 328 CG GLN A 24 -7.453 -3.343 5.162 1.00 0.00 C ATOM 329 CD GLN A 24 -8.029 -3.068 3.788 1.00 0.00 C ATOM 330 OE1 GLN A 24 -8.162 -1.915 3.376 1.00 0.00 O ATOM 331 NE2 GLN A 24 -8.376 -4.129 3.068 1.00 0.00 N ATOM 0 H GLN A 24 -8.079 -1.997 7.588 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.688 -3.414 7.215 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.104 -1.274 5.586 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.693 -2.135 5.004 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.880 -4.270 5.133 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.268 -3.495 5.870 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.249 -5.067 3.448 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.770 -4.006 2.135 1.00 0.00 H new ATOM 340 N VAL A 25 -5.290 -0.127 7.372 1.00 0.00 N ATOM 341 CA VAL A 25 -4.314 0.919 7.649 1.00 0.00 C ATOM 342 C VAL A 25 -3.570 0.646 8.952 1.00 0.00 C ATOM 343 O VAL A 25 -2.351 0.797 9.027 1.00 0.00 O ATOM 344 CB VAL A 25 -4.984 2.303 7.734 1.00 0.00 C ATOM 345 CG1 VAL A 25 -3.960 3.372 8.083 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.688 2.635 6.427 1.00 0.00 C ATOM 0 H VAL A 25 -6.225 0.217 7.153 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.604 0.917 6.822 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.731 2.277 8.527 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.452 4.343 8.139 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.506 3.140 9.046 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.187 3.400 7.315 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.156 3.616 6.505 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.962 2.643 5.614 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.452 1.884 6.224 1.00 0.00 H new ATOM 356 N LYS A 26 -4.314 0.242 9.977 1.00 0.00 N ATOM 357 CA LYS A 26 -3.726 -0.055 11.278 1.00 0.00 C ATOM 358 C LYS A 26 -2.606 -1.083 11.148 1.00 0.00 C ATOM 359 O LYS A 26 -1.549 -0.944 11.764 1.00 0.00 O ATOM 360 CB LYS A 26 -4.798 -0.572 12.239 1.00 0.00 C ATOM 361 CG LYS A 26 -5.853 0.464 12.589 1.00 0.00 C ATOM 362 CD LYS A 26 -5.436 1.301 13.787 1.00 0.00 C ATOM 363 CE LYS A 26 -4.754 2.590 13.355 1.00 0.00 C ATOM 364 NZ LYS A 26 -3.723 3.027 14.339 1.00 0.00 N ATOM 0 H LYS A 26 -5.325 0.113 9.932 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.304 0.867 11.677 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.286 -1.439 11.793 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.318 -0.913 13.156 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.024 1.114 11.731 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.798 -0.035 12.804 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.312 1.536 14.391 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.760 0.724 14.418 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.288 2.446 12.380 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.501 3.375 13.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.977 3.559 13.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.165 3.635 15.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.307 2.193 14.800 1.00 0.00 H new ATOM 378 N ILE A 27 -2.845 -2.112 10.343 1.00 0.00 N ATOM 379 CA ILE A 27 -1.856 -3.162 10.130 1.00 0.00 C ATOM 380 C ILE A 27 -0.593 -2.604 9.482 1.00 0.00 C ATOM 381 O ILE A 27 0.522 -2.978 9.848 1.00 0.00 O ATOM 382 CB ILE A 27 -2.416 -4.292 9.248 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.643 -4.924 9.907 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.346 -5.344 8.993 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.430 -5.826 8.981 1.00 0.00 C ATOM 0 H ILE A 27 -3.715 -2.242 9.827 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.609 -3.567 11.111 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.719 -3.868 8.290 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.323 -5.499 10.776 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.297 -4.132 10.272 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.757 -6.137 8.368 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.498 -4.885 8.486 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.016 -5.765 9.943 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.285 -6.239 9.516 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.781 -5.251 8.124 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.791 -6.639 8.635 1.00 0.00 H new ATOM 397 N LEU A 28 -0.775 -1.705 8.522 1.00 0.00 N ATOM 398 CA LEU A 28 0.348 -1.093 7.823 1.00 0.00 C ATOM 399 C LEU A 28 1.081 -0.108 8.728 1.00 0.00 C ATOM 400 O LEU A 28 2.264 -0.282 9.022 1.00 0.00 O ATOM 401 CB LEU A 28 -0.137 -0.377 6.561 1.00 0.00 C ATOM 402 CG LEU A 28 -0.881 -1.243 5.543 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.371 -0.397 4.379 1.00 0.00 C ATOM 404 CD2 LEU A 28 0.012 -2.371 5.047 1.00 0.00 C ATOM 0 H LEU A 28 -1.691 -1.383 8.210 1.00 0.00 H new ATOM 0 HA LEU A 28 1.041 -1.885 7.540 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.792 0.441 6.860 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.725 0.070 6.067 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.748 -1.684 6.035 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.898 -1.030 3.665 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.048 0.374 4.749 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.519 0.073 3.887 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.534 -2.976 4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.899 -1.951 4.572 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.312 -2.995 5.889 1.00 0.00 H new ATOM 416 N GLU A 29 0.369 0.924 9.169 1.00 0.00 N ATOM 417 CA GLU A 29 0.953 1.936 10.044 1.00 0.00 C ATOM 418 C GLU A 29 1.934 1.304 11.027 1.00 0.00 C ATOM 419 O GLU A 29 3.060 1.776 11.187 1.00 0.00 O ATOM 420 CB GLU A 29 -0.146 2.677 10.807 1.00 0.00 C ATOM 421 CG GLU A 29 -0.665 3.907 10.085 1.00 0.00 C ATOM 422 CD GLU A 29 -1.760 4.620 10.858 1.00 0.00 C ATOM 423 OE1 GLU A 29 -2.422 3.966 11.689 1.00 0.00 O ATOM 424 OE2 GLU A 29 -1.952 5.833 10.629 1.00 0.00 O ATOM 0 H GLU A 29 -0.611 1.082 8.936 1.00 0.00 H new ATOM 0 HA GLU A 29 1.497 2.648 9.423 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.976 1.994 10.986 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.238 2.974 11.783 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.161 4.597 9.912 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.047 3.615 9.107 1.00 0.00 H new ATOM 431 N ASP A 30 1.498 0.234 11.684 1.00 0.00 N ATOM 432 CA ASP A 30 2.338 -0.462 12.652 1.00 0.00 C ATOM 433 C ASP A 30 3.610 -0.985 11.991 1.00 0.00 C ATOM 434 O ASP A 30 4.692 -0.924 12.573 1.00 0.00 O ATOM 435 CB ASP A 30 1.566 -1.620 13.287 1.00 0.00 C ATOM 436 CG ASP A 30 2.228 -2.133 14.552 1.00 0.00 C ATOM 437 OD1 ASP A 30 1.928 -1.595 15.637 1.00 0.00 O ATOM 438 OD2 ASP A 30 3.046 -3.071 14.454 1.00 0.00 O ATOM 0 H ASP A 30 0.569 -0.170 11.564 1.00 0.00 H new ATOM 0 HA ASP A 30 2.620 0.248 13.430 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.552 -1.294 13.518 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.483 -2.435 12.568 1.00 0.00 H new ATOM 443 N SER A 31 3.470 -1.498 10.773 1.00 0.00 N ATOM 444 CA SER A 31 4.607 -2.037 10.036 1.00 0.00 C ATOM 445 C SER A 31 5.543 -0.917 9.589 1.00 0.00 C ATOM 446 O SER A 31 6.767 -1.056 9.643 1.00 0.00 O ATOM 447 CB SER A 31 4.125 -2.828 8.819 1.00 0.00 C ATOM 448 OG SER A 31 5.100 -3.767 8.402 1.00 0.00 O ATOM 0 H SER A 31 2.581 -1.552 10.276 1.00 0.00 H new ATOM 0 HA SER A 31 5.156 -2.705 10.700 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.197 -3.346 9.062 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.902 -2.143 8.001 1.00 0.00 H new ATOM 0 HG SER A 31 5.593 -3.408 7.635 1.00 0.00 H new ATOM 454 N PHE A 32 4.960 0.194 9.149 1.00 0.00 N ATOM 455 CA PHE A 32 5.741 1.337 8.691 1.00 0.00 C ATOM 456 C PHE A 32 6.393 2.057 9.869 1.00 0.00 C ATOM 457 O PHE A 32 7.620 2.117 9.971 1.00 0.00 O ATOM 458 CB PHE A 32 4.853 2.311 7.914 1.00 0.00 C ATOM 459 CG PHE A 32 5.623 3.250 7.031 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.254 2.786 5.887 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.715 4.596 7.343 1.00 0.00 C ATOM 462 CE1 PHE A 32 6.962 3.648 5.073 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.422 5.463 6.533 1.00 0.00 C ATOM 464 CZ PHE A 32 7.047 4.989 5.396 1.00 0.00 C ATOM 0 H PHE A 32 3.950 0.327 9.100 1.00 0.00 H new ATOM 0 HA PHE A 32 6.527 0.967 8.032 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.152 1.743 7.303 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.261 2.893 8.620 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.191 1.739 5.630 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.228 4.972 8.230 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.449 3.274 4.184 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.486 6.510 6.788 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.601 5.665 4.761 1.00 0.00 H new ATOM 474 N LEU A 33 5.565 2.599 10.754 1.00 0.00 N ATOM 475 CA LEU A 33 6.060 3.315 11.926 1.00 0.00 C ATOM 476 C LEU A 33 7.231 2.572 12.563 1.00 0.00 C ATOM 477 O LEU A 33 8.159 3.189 13.088 1.00 0.00 O ATOM 478 CB LEU A 33 4.938 3.496 12.949 1.00 0.00 C ATOM 479 CG LEU A 33 3.882 4.549 12.608 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.685 4.423 13.538 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.477 5.946 12.687 1.00 0.00 C ATOM 0 H LEU A 33 4.548 2.557 10.684 1.00 0.00 H new ATOM 0 HA LEU A 33 6.409 4.296 11.602 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.437 2.537 13.082 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.386 3.757 13.908 1.00 0.00 H new ATOM 0 HG LEU A 33 3.542 4.379 11.586 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.944 5.180 13.281 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.244 3.432 13.431 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.008 4.567 14.569 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.711 6.682 12.441 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.845 6.128 13.697 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.302 6.031 11.980 1.00 0.00 H new ATOM 493 N LYS A 34 7.181 1.246 12.513 1.00 0.00 N ATOM 494 CA LYS A 34 8.238 0.419 13.082 1.00 0.00 C ATOM 495 C LYS A 34 9.384 0.243 12.092 1.00 0.00 C ATOM 496 O LYS A 34 10.553 0.206 12.479 1.00 0.00 O ATOM 497 CB LYS A 34 7.682 -0.949 13.483 1.00 0.00 C ATOM 498 CG LYS A 34 7.521 -1.908 12.315 1.00 0.00 C ATOM 499 CD LYS A 34 7.376 -3.344 12.788 1.00 0.00 C ATOM 500 CE LYS A 34 7.676 -4.332 11.671 1.00 0.00 C ATOM 501 NZ LYS A 34 7.889 -5.710 12.192 1.00 0.00 N ATOM 0 H LYS A 34 6.419 0.720 12.084 1.00 0.00 H new ATOM 0 HA LYS A 34 8.622 0.923 13.969 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.345 -1.399 14.222 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.714 -0.811 13.965 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.645 -1.627 11.730 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.385 -1.827 11.655 1.00 0.00 H new ATOM 0 HD2 LYS A 34 8.052 -3.523 13.624 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.363 -3.506 13.156 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.851 -4.337 10.959 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.564 -4.008 11.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.425 -6.395 11.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.908 -5.912 12.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.483 -5.787 13.146 1.00 0.00 H new ATOM 515 N SER A 35 9.042 0.135 10.812 1.00 0.00 N ATOM 516 CA SER A 35 10.043 -0.038 9.766 1.00 0.00 C ATOM 517 C SER A 35 9.497 0.399 8.411 1.00 0.00 C ATOM 518 O SER A 35 8.730 -0.325 7.775 1.00 0.00 O ATOM 519 CB SER A 35 10.493 -1.500 9.699 1.00 0.00 C ATOM 520 OG SER A 35 11.569 -1.744 10.587 1.00 0.00 O ATOM 0 H SER A 35 8.080 0.164 10.475 1.00 0.00 H new ATOM 0 HA SER A 35 10.900 0.589 10.011 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.657 -2.153 9.948 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.795 -1.744 8.681 1.00 0.00 H new ATOM 0 HG SER A 35 11.476 -1.174 11.378 1.00 0.00 H new ATOM 526 N SER A 36 9.894 1.591 7.976 1.00 0.00 N ATOM 527 CA SER A 36 9.440 2.128 6.699 1.00 0.00 C ATOM 528 C SER A 36 9.636 1.110 5.580 1.00 0.00 C ATOM 529 O SER A 36 8.753 0.908 4.746 1.00 0.00 O ATOM 530 CB SER A 36 10.193 3.417 6.367 1.00 0.00 C ATOM 531 OG SER A 36 10.084 4.357 7.422 1.00 0.00 O ATOM 0 H SER A 36 10.529 2.203 8.489 1.00 0.00 H new ATOM 0 HA SER A 36 8.376 2.348 6.784 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.244 3.191 6.184 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.795 3.848 5.449 1.00 0.00 H new ATOM 0 HG SER A 36 10.575 5.172 7.186 1.00 0.00 H new ATOM 537 N PHE A 37 10.801 0.469 5.568 1.00 0.00 N ATOM 538 CA PHE A 37 11.115 -0.528 4.552 1.00 0.00 C ATOM 539 C PHE A 37 10.918 -1.940 5.097 1.00 0.00 C ATOM 540 O PHE A 37 11.747 -2.470 5.836 1.00 0.00 O ATOM 541 CB PHE A 37 12.554 -0.355 4.065 1.00 0.00 C ATOM 542 CG PHE A 37 12.691 0.630 2.939 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.540 1.987 3.165 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.972 0.196 1.653 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.665 2.896 2.132 1.00 0.00 C ATOM 546 CE2 PHE A 37 13.098 1.099 0.614 1.00 0.00 C ATOM 547 CZ PHE A 37 12.946 2.451 0.854 1.00 0.00 C ATOM 0 H PHE A 37 11.543 0.623 6.251 1.00 0.00 H new ATOM 0 HA PHE A 37 10.435 -0.382 3.713 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.175 -0.029 4.900 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.938 -1.322 3.740 1.00 0.00 H new ATOM 0 HD1 PHE A 37 12.322 2.340 4.162 1.00 0.00 H new ATOM 0 HD2 PHE A 37 13.094 -0.860 1.461 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.543 3.952 2.323 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.315 0.748 -0.384 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.047 3.159 0.045 1.00 0.00 H new ATOM 557 N PRO A 38 9.790 -2.565 4.723 1.00 0.00 N ATOM 558 CA PRO A 38 9.456 -3.923 5.162 1.00 0.00 C ATOM 559 C PRO A 38 10.363 -4.975 4.534 1.00 0.00 C ATOM 560 O PRO A 38 11.326 -4.646 3.839 1.00 0.00 O ATOM 561 CB PRO A 38 8.013 -4.106 4.682 1.00 0.00 C ATOM 562 CG PRO A 38 7.876 -3.173 3.531 1.00 0.00 C ATOM 563 CD PRO A 38 8.755 -1.995 3.845 1.00 0.00 C ATOM 0 HA PRO A 38 9.581 -4.046 6.238 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.824 -5.136 4.381 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.300 -3.868 5.471 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.183 -3.652 2.602 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.839 -2.863 3.402 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.187 -1.564 2.942 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.199 -1.200 4.343 1.00 0.00 H new ATOM 571 N THR A 39 10.051 -6.244 4.782 1.00 0.00 N ATOM 572 CA THR A 39 10.840 -7.344 4.241 1.00 0.00 C ATOM 573 C THR A 39 9.945 -8.392 3.589 1.00 0.00 C ATOM 574 O THR A 39 8.775 -8.529 3.944 1.00 0.00 O ATOM 575 CB THR A 39 11.688 -8.020 5.336 1.00 0.00 C ATOM 576 OG1 THR A 39 12.582 -8.970 4.746 1.00 0.00 O ATOM 577 CG2 THR A 39 10.799 -8.716 6.355 1.00 0.00 C ATOM 0 H THR A 39 9.258 -6.535 5.354 1.00 0.00 H new ATOM 0 HA THR A 39 11.504 -6.917 3.490 1.00 0.00 H new ATOM 0 HB THR A 39 12.264 -7.249 5.847 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.119 -9.394 5.448 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.419 -9.186 7.118 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.140 -7.985 6.823 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.200 -9.477 5.855 1.00 0.00 H new ATOM 585 N GLN A 40 10.505 -9.131 2.636 1.00 0.00 N ATOM 586 CA GLN A 40 9.756 -10.167 1.934 1.00 0.00 C ATOM 587 C GLN A 40 8.783 -10.869 2.878 1.00 0.00 C ATOM 588 O GLN A 40 7.641 -11.145 2.513 1.00 0.00 O ATOM 589 CB GLN A 40 10.713 -11.188 1.317 1.00 0.00 C ATOM 590 CG GLN A 40 11.324 -10.732 0.002 1.00 0.00 C ATOM 591 CD GLN A 40 10.398 -10.952 -1.180 1.00 0.00 C ATOM 592 OE1 GLN A 40 10.523 -11.941 -1.902 1.00 0.00 O ATOM 593 NE2 GLN A 40 9.465 -10.030 -1.380 1.00 0.00 N ATOM 0 H GLN A 40 11.474 -9.032 2.333 1.00 0.00 H new ATOM 0 HA GLN A 40 9.183 -9.691 1.139 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.513 -11.398 2.026 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.178 -12.123 1.154 1.00 0.00 H new ATOM 0 HG2 GLN A 40 11.575 -9.673 0.070 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.257 -11.270 -0.167 1.00 0.00 H new ATOM 0 HE21 GLN A 40 9.400 -9.227 -0.755 1.00 0.00 H new ATOM 0 HE22 GLN A 40 8.813 -10.125 -2.159 1.00 0.00 H new ATOM 602 N ALA A 41 9.245 -11.154 4.090 1.00 0.00 N ATOM 603 CA ALA A 41 8.417 -11.823 5.085 1.00 0.00 C ATOM 604 C ALA A 41 7.273 -10.923 5.542 1.00 0.00 C ATOM 605 O ALA A 41 6.105 -11.295 5.447 1.00 0.00 O ATOM 606 CB ALA A 41 9.263 -12.248 6.276 1.00 0.00 C ATOM 0 H ALA A 41 10.189 -10.932 4.407 1.00 0.00 H new ATOM 0 HA ALA A 41 7.985 -12.711 4.624 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.632 -12.746 7.011 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.042 -12.933 5.943 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.722 -11.369 6.728 1.00 0.00 H new ATOM 612 N GLU A 42 7.619 -9.738 6.035 1.00 0.00 N ATOM 613 CA GLU A 42 6.620 -8.787 6.507 1.00 0.00 C ATOM 614 C GLU A 42 5.570 -8.523 5.431 1.00 0.00 C ATOM 615 O GLU A 42 4.404 -8.884 5.584 1.00 0.00 O ATOM 616 CB GLU A 42 7.289 -7.473 6.916 1.00 0.00 C ATOM 617 CG GLU A 42 6.417 -6.594 7.798 1.00 0.00 C ATOM 618 CD GLU A 42 5.741 -7.373 8.910 1.00 0.00 C ATOM 619 OE1 GLU A 42 4.640 -7.911 8.675 1.00 0.00 O ATOM 620 OE2 GLU A 42 6.316 -7.444 10.018 1.00 0.00 O ATOM 0 H GLU A 42 8.583 -9.414 6.118 1.00 0.00 H new ATOM 0 HA GLU A 42 6.124 -9.220 7.376 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.216 -7.696 7.444 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.559 -6.918 6.018 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.027 -5.803 8.233 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.657 -6.110 7.184 1.00 0.00 H new ATOM 627 N LEU A 43 5.993 -7.889 4.343 1.00 0.00 N ATOM 628 CA LEU A 43 5.091 -7.575 3.241 1.00 0.00 C ATOM 629 C LEU A 43 4.109 -8.716 2.999 1.00 0.00 C ATOM 630 O LEU A 43 2.896 -8.542 3.120 1.00 0.00 O ATOM 631 CB LEU A 43 5.889 -7.295 1.967 1.00 0.00 C ATOM 632 CG LEU A 43 6.332 -5.846 1.756 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.345 -5.755 0.626 1.00 0.00 C ATOM 634 CD2 LEU A 43 5.130 -4.957 1.470 1.00 0.00 C ATOM 0 H LEU A 43 6.955 -7.582 4.200 1.00 0.00 H new ATOM 0 HA LEU A 43 4.524 -6.684 3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.776 -7.928 1.972 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.286 -7.598 1.111 1.00 0.00 H new ATOM 0 HG LEU A 43 6.809 -5.496 2.672 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.648 -4.717 0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.219 -6.359 0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.896 -6.124 -0.296 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.464 -3.930 1.323 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.625 -5.307 0.570 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.440 -4.997 2.312 1.00 0.00 H new ATOM 646 N ASP A 44 4.641 -9.885 2.659 1.00 0.00 N ATOM 647 CA ASP A 44 3.812 -11.057 2.404 1.00 0.00 C ATOM 648 C ASP A 44 2.642 -11.119 3.381 1.00 0.00 C ATOM 649 O ASP A 44 1.512 -11.415 2.993 1.00 0.00 O ATOM 650 CB ASP A 44 4.649 -12.333 2.510 1.00 0.00 C ATOM 651 CG ASP A 44 3.918 -13.551 1.976 1.00 0.00 C ATOM 652 OD1 ASP A 44 2.715 -13.698 2.275 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.551 -14.356 1.263 1.00 0.00 O ATOM 0 H ASP A 44 5.643 -10.046 2.554 1.00 0.00 H new ATOM 0 HA ASP A 44 3.413 -10.976 1.393 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.580 -12.201 1.958 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.918 -12.502 3.553 1.00 0.00 H new ATOM 658 N ARG A 45 2.921 -10.838 4.649 1.00 0.00 N ATOM 659 CA ARG A 45 1.893 -10.864 5.682 1.00 0.00 C ATOM 660 C ARG A 45 1.034 -9.604 5.625 1.00 0.00 C ATOM 661 O ARG A 45 -0.170 -9.648 5.881 1.00 0.00 O ATOM 662 CB ARG A 45 2.532 -10.997 7.066 1.00 0.00 C ATOM 663 CG ARG A 45 1.613 -11.615 8.105 1.00 0.00 C ATOM 664 CD ARG A 45 1.662 -13.133 8.061 1.00 0.00 C ATOM 665 NE ARG A 45 2.691 -13.673 8.946 1.00 0.00 N ATOM 666 CZ ARG A 45 3.238 -14.874 8.792 1.00 0.00 C ATOM 667 NH1 ARG A 45 2.855 -15.656 7.793 1.00 0.00 N ATOM 668 NH2 ARG A 45 4.169 -15.295 9.639 1.00 0.00 N ATOM 0 H ARG A 45 3.851 -10.589 4.986 1.00 0.00 H new ATOM 0 HA ARG A 45 1.254 -11.728 5.501 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.433 -11.604 6.984 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.843 -10.010 7.409 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.901 -11.270 9.098 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.591 -11.278 7.934 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.690 -13.536 8.347 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.854 -13.460 7.039 1.00 0.00 H new ATOM 0 HE ARG A 45 3.007 -13.096 9.725 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.139 -15.336 7.141 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.276 -16.578 7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.466 -14.696 10.410 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.588 -16.217 9.519 1.00 0.00 H new ATOM 682 N LEU A 46 1.661 -8.481 5.291 1.00 0.00 N ATOM 683 CA LEU A 46 0.956 -7.208 5.201 1.00 0.00 C ATOM 684 C LEU A 46 -0.141 -7.267 4.141 1.00 0.00 C ATOM 685 O LEU A 46 -1.284 -6.884 4.394 1.00 0.00 O ATOM 686 CB LEU A 46 1.936 -6.080 4.875 1.00 0.00 C ATOM 687 CG LEU A 46 3.109 -5.911 5.841 1.00 0.00 C ATOM 688 CD1 LEU A 46 4.055 -4.827 5.348 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.605 -5.586 7.239 1.00 0.00 C ATOM 0 H LEU A 46 2.657 -8.427 5.078 1.00 0.00 H new ATOM 0 HA LEU A 46 0.492 -7.009 6.167 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.336 -6.251 3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.381 -5.142 4.841 1.00 0.00 H new ATOM 0 HG LEU A 46 3.658 -6.852 5.884 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.883 -4.721 6.048 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.442 -5.101 4.367 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.518 -3.881 5.275 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.453 -5.469 7.914 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.032 -4.659 7.213 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.968 -6.396 7.594 1.00 0.00 H new ATOM 701 N ARG A 47 0.215 -7.750 2.956 1.00 0.00 N ATOM 702 CA ARG A 47 -0.738 -7.860 1.858 1.00 0.00 C ATOM 703 C ARG A 47 -1.963 -8.665 2.281 1.00 0.00 C ATOM 704 O ARG A 47 -3.080 -8.147 2.312 1.00 0.00 O ATOM 705 CB ARG A 47 -0.078 -8.514 0.645 1.00 0.00 C ATOM 706 CG ARG A 47 0.959 -7.634 -0.034 1.00 0.00 C ATOM 707 CD ARG A 47 1.771 -8.415 -1.056 1.00 0.00 C ATOM 708 NE ARG A 47 0.939 -8.924 -2.142 1.00 0.00 N ATOM 709 CZ ARG A 47 1.222 -10.022 -2.833 1.00 0.00 C ATOM 710 NH1 ARG A 47 2.312 -10.724 -2.550 1.00 0.00 N ATOM 711 NH2 ARG A 47 0.416 -10.423 -3.807 1.00 0.00 N ATOM 0 H ARG A 47 1.157 -8.072 2.731 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.061 -6.855 1.588 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.396 -9.444 0.958 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.849 -8.777 -0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.462 -6.797 -0.525 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.627 -7.212 0.717 1.00 0.00 H new ATOM 0 HD2 ARG A 47 2.550 -7.773 -1.467 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.271 -9.248 -0.562 1.00 0.00 H new ATOM 0 HE ARG A 47 0.093 -8.408 -2.383 1.00 0.00 H new ATOM 0 HH11 ARG A 47 2.934 -10.420 -1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 47 2.528 -11.567 -3.082 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -0.424 -9.888 -4.027 1.00 0.00 H new ATOM 0 HH22 ARG A 47 0.636 -11.267 -4.336 1.00 0.00 H new ATOM 725 N VAL A 48 -1.746 -9.936 2.604 1.00 0.00 N ATOM 726 CA VAL A 48 -2.832 -10.813 3.025 1.00 0.00 C ATOM 727 C VAL A 48 -3.575 -10.233 4.223 1.00 0.00 C ATOM 728 O VAL A 48 -4.805 -10.189 4.242 1.00 0.00 O ATOM 729 CB VAL A 48 -2.311 -12.216 3.389 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.152 -12.117 4.369 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.433 -13.069 3.961 1.00 0.00 C ATOM 0 H VAL A 48 -0.828 -10.381 2.582 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.517 -10.895 2.181 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.947 -12.697 2.481 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.797 -13.118 4.615 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.341 -11.545 3.917 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.486 -11.617 5.278 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -3.047 -14.057 4.213 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.829 -12.595 4.859 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.228 -13.168 3.222 1.00 0.00 H new ATOM 741 N GLU A 49 -2.819 -9.788 5.222 1.00 0.00 N ATOM 742 CA GLU A 49 -3.408 -9.208 6.424 1.00 0.00 C ATOM 743 C GLU A 49 -4.374 -8.082 6.070 1.00 0.00 C ATOM 744 O GLU A 49 -5.493 -8.025 6.579 1.00 0.00 O ATOM 745 CB GLU A 49 -2.311 -8.682 7.352 1.00 0.00 C ATOM 746 CG GLU A 49 -1.551 -9.778 8.080 1.00 0.00 C ATOM 747 CD GLU A 49 -2.196 -10.160 9.397 1.00 0.00 C ATOM 748 OE1 GLU A 49 -3.173 -10.937 9.378 1.00 0.00 O ATOM 749 OE2 GLU A 49 -1.722 -9.681 10.450 1.00 0.00 O ATOM 0 H GLU A 49 -1.799 -9.818 5.223 1.00 0.00 H new ATOM 0 HA GLU A 49 -3.965 -9.991 6.938 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.607 -8.089 6.768 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.759 -8.013 8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.490 -10.659 7.441 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -0.529 -9.446 8.263 1.00 0.00 H new ATOM 756 N THR A 50 -3.932 -7.186 5.194 1.00 0.00 N ATOM 757 CA THR A 50 -4.755 -6.059 4.771 1.00 0.00 C ATOM 758 C THR A 50 -5.581 -6.413 3.539 1.00 0.00 C ATOM 759 O THR A 50 -6.406 -5.621 3.084 1.00 0.00 O ATOM 760 CB THR A 50 -3.894 -4.820 4.459 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.084 -5.064 3.305 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.006 -4.465 5.643 1.00 0.00 C ATOM 0 H THR A 50 -3.008 -7.218 4.763 1.00 0.00 H new ATOM 0 HA THR A 50 -5.424 -5.828 5.600 1.00 0.00 H new ATOM 0 HB THR A 50 -4.562 -3.981 4.262 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.369 -5.693 3.535 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.408 -3.587 5.399 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.627 -4.250 6.512 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.346 -5.303 5.867 1.00 0.00 H new ATOM 770 N LYS A 51 -5.355 -7.608 3.005 1.00 0.00 N ATOM 771 CA LYS A 51 -6.080 -8.069 1.826 1.00 0.00 C ATOM 772 C LYS A 51 -5.811 -7.159 0.632 1.00 0.00 C ATOM 773 O LYS A 51 -6.736 -6.758 -0.078 1.00 0.00 O ATOM 774 CB LYS A 51 -7.582 -8.118 2.114 1.00 0.00 C ATOM 775 CG LYS A 51 -7.936 -8.893 3.372 1.00 0.00 C ATOM 776 CD LYS A 51 -8.040 -7.979 4.580 1.00 0.00 C ATOM 777 CE LYS A 51 -9.043 -8.506 5.594 1.00 0.00 C ATOM 778 NZ LYS A 51 -8.511 -9.680 6.340 1.00 0.00 N ATOM 0 H LYS A 51 -4.675 -8.276 3.370 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.729 -9.072 1.583 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.959 -7.099 2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.092 -8.570 1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.883 -9.413 3.226 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.179 -9.655 3.556 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.061 -7.884 5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.337 -6.981 4.258 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.299 -7.714 6.298 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.963 -8.787 5.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.224 -10.010 7.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -8.291 -10.445 5.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.647 -9.405 6.849 1.00 0.00 H new ATOM 792 N LEU A 52 -4.541 -6.837 0.413 1.00 0.00 N ATOM 793 CA LEU A 52 -4.149 -5.976 -0.697 1.00 0.00 C ATOM 794 C LEU A 52 -3.043 -6.622 -1.523 1.00 0.00 C ATOM 795 O LEU A 52 -2.538 -7.690 -1.177 1.00 0.00 O ATOM 796 CB LEU A 52 -3.682 -4.616 -0.174 1.00 0.00 C ATOM 797 CG LEU A 52 -4.626 -3.913 0.803 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.856 -2.934 1.677 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.738 -3.196 0.049 1.00 0.00 C ATOM 0 H LEU A 52 -3.764 -7.160 0.990 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.019 -5.833 -1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.717 -4.749 0.316 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.518 -3.958 -1.027 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.079 -4.667 1.447 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.543 -2.443 2.366 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.097 -3.472 2.244 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.376 -2.185 1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.400 -2.702 0.760 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.304 -2.453 -0.620 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.308 -3.920 -0.534 1.00 0.00 H new ATOM 811 N SER A 53 -2.669 -5.967 -2.618 1.00 0.00 N ATOM 812 CA SER A 53 -1.624 -6.479 -3.496 1.00 0.00 C ATOM 813 C SER A 53 -0.333 -5.683 -3.324 1.00 0.00 C ATOM 814 O SER A 53 -0.314 -4.644 -2.663 1.00 0.00 O ATOM 815 CB SER A 53 -2.080 -6.423 -4.955 1.00 0.00 C ATOM 816 OG SER A 53 -2.881 -7.546 -5.282 1.00 0.00 O ATOM 0 H SER A 53 -3.075 -5.080 -2.918 1.00 0.00 H new ATOM 0 HA SER A 53 -1.431 -7.517 -3.223 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.645 -5.507 -5.128 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.210 -6.390 -5.610 1.00 0.00 H new ATOM 0 HG SER A 53 -3.161 -7.486 -6.219 1.00 0.00 H new ATOM 822 N ARG A 54 0.744 -6.179 -3.924 1.00 0.00 N ATOM 823 CA ARG A 54 2.040 -5.516 -3.838 1.00 0.00 C ATOM 824 C ARG A 54 1.929 -4.051 -4.249 1.00 0.00 C ATOM 825 O ARG A 54 2.547 -3.176 -3.640 1.00 0.00 O ATOM 826 CB ARG A 54 3.062 -6.229 -4.725 1.00 0.00 C ATOM 827 CG ARG A 54 3.755 -7.396 -4.038 1.00 0.00 C ATOM 828 CD ARG A 54 4.865 -6.919 -3.116 1.00 0.00 C ATOM 829 NE ARG A 54 6.135 -6.767 -3.821 1.00 0.00 N ATOM 830 CZ ARG A 54 6.987 -7.766 -4.024 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.704 -8.983 -3.579 1.00 0.00 N ATOM 832 NH2 ARG A 54 8.123 -7.550 -4.675 1.00 0.00 N ATOM 0 H ARG A 54 0.745 -7.037 -4.475 1.00 0.00 H new ATOM 0 HA ARG A 54 2.375 -5.561 -2.802 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.561 -6.592 -5.623 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.814 -5.510 -5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.025 -7.968 -3.465 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.168 -8.069 -4.789 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.581 -5.965 -2.670 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.987 -7.629 -2.298 1.00 0.00 H new ATOM 0 HE ARG A 54 6.381 -5.843 -4.177 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.831 -9.153 -3.080 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.359 -9.749 -3.736 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.343 -6.616 -5.020 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.776 -8.318 -4.830 1.00 0.00 H new ATOM 846 N ARG A 55 1.140 -3.790 -5.285 1.00 0.00 N ATOM 847 CA ARG A 55 0.949 -2.432 -5.779 1.00 0.00 C ATOM 848 C ARG A 55 0.228 -1.574 -4.745 1.00 0.00 C ATOM 849 O ARG A 55 0.670 -0.471 -4.422 1.00 0.00 O ATOM 850 CB ARG A 55 0.156 -2.446 -7.086 1.00 0.00 C ATOM 851 CG ARG A 55 -0.260 -1.065 -7.564 1.00 0.00 C ATOM 852 CD ARG A 55 -1.520 -1.124 -8.413 1.00 0.00 C ATOM 853 NE ARG A 55 -1.219 -1.358 -9.823 1.00 0.00 N ATOM 854 CZ ARG A 55 -2.079 -1.903 -10.677 1.00 0.00 C ATOM 855 NH1 ARG A 55 -3.285 -2.266 -10.267 1.00 0.00 N ATOM 856 NH2 ARG A 55 -1.731 -2.083 -11.945 1.00 0.00 N ATOM 0 H ARG A 55 0.622 -4.502 -5.800 1.00 0.00 H new ATOM 0 HA ARG A 55 1.932 -2.000 -5.964 1.00 0.00 H new ATOM 0 HB2 ARG A 55 0.757 -2.923 -7.860 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -0.736 -3.058 -6.953 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -0.430 -0.417 -6.704 1.00 0.00 H new ATOM 0 HG3 ARG A 55 0.549 -0.620 -8.143 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -2.169 -1.918 -8.044 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -2.071 -0.189 -8.310 1.00 0.00 H new ATOM 0 HE ARG A 55 -0.299 -1.088 -10.171 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -3.556 -2.127 -9.293 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -3.943 -2.684 -10.925 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -0.803 -1.803 -12.264 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -2.391 -2.501 -12.601 1.00 0.00 H new ATOM 870 N GLU A 56 -0.885 -2.086 -4.229 1.00 0.00 N ATOM 871 CA GLU A 56 -1.668 -1.366 -3.232 1.00 0.00 C ATOM 872 C GLU A 56 -0.767 -0.803 -2.136 1.00 0.00 C ATOM 873 O GLU A 56 -0.810 0.389 -1.834 1.00 0.00 O ATOM 874 CB GLU A 56 -2.725 -2.287 -2.619 1.00 0.00 C ATOM 875 CG GLU A 56 -4.024 -2.332 -3.404 1.00 0.00 C ATOM 876 CD GLU A 56 -3.965 -3.296 -4.573 1.00 0.00 C ATOM 877 OE1 GLU A 56 -3.427 -2.914 -5.633 1.00 0.00 O ATOM 878 OE2 GLU A 56 -4.458 -4.435 -4.427 1.00 0.00 O ATOM 0 H GLU A 56 -1.265 -2.997 -4.485 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.167 -0.534 -3.729 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.318 -3.296 -2.548 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.936 -1.957 -1.602 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.837 -2.623 -2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.256 -1.333 -3.773 1.00 0.00 H new ATOM 885 N ILE A 57 0.044 -1.671 -1.543 1.00 0.00 N ATOM 886 CA ILE A 57 0.954 -1.263 -0.480 1.00 0.00 C ATOM 887 C ILE A 57 2.043 -0.339 -1.015 1.00 0.00 C ATOM 888 O ILE A 57 2.222 0.776 -0.522 1.00 0.00 O ATOM 889 CB ILE A 57 1.615 -2.479 0.195 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.547 -3.412 0.772 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.575 -2.023 1.284 1.00 0.00 C ATOM 892 CD1 ILE A 57 1.080 -4.776 1.151 1.00 0.00 C ATOM 0 H ILE A 57 0.090 -2.662 -1.780 1.00 0.00 H new ATOM 0 HA ILE A 57 0.356 -0.729 0.259 1.00 0.00 H new ATOM 0 HB ILE A 57 2.183 -3.029 -0.555 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.105 -2.945 1.653 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.252 -3.533 0.041 1.00 0.00 H new ATOM 0 HG21 ILE A 57 3.034 -2.894 1.752 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.351 -1.395 0.846 1.00 0.00 H new ATOM 0 HG23 ILE A 57 2.029 -1.453 2.036 1.00 0.00 H new ATOM 0 HD11 ILE A 57 0.270 -5.385 1.553 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.496 -5.262 0.269 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.859 -4.666 1.905 1.00 0.00 H new ATOM 904 N ASP A 58 2.766 -0.808 -2.025 1.00 0.00 N ATOM 905 CA ASP A 58 3.837 -0.024 -2.630 1.00 0.00 C ATOM 906 C ASP A 58 3.474 1.459 -2.656 1.00 0.00 C ATOM 907 O ASP A 58 4.226 2.299 -2.164 1.00 0.00 O ATOM 908 CB ASP A 58 4.121 -0.516 -4.049 1.00 0.00 C ATOM 909 CG ASP A 58 5.475 -0.063 -4.560 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.497 -0.468 -3.967 1.00 0.00 O ATOM 911 OD2 ASP A 58 5.512 0.697 -5.550 1.00 0.00 O ATOM 0 H ASP A 58 2.630 -1.728 -2.443 1.00 0.00 H new ATOM 0 HA ASP A 58 4.734 -0.152 -2.024 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.074 -1.605 -4.069 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.343 -0.151 -4.719 1.00 0.00 H new ATOM 916 N SER A 59 2.319 1.771 -3.234 1.00 0.00 N ATOM 917 CA SER A 59 1.860 3.150 -3.330 1.00 0.00 C ATOM 918 C SER A 59 1.732 3.777 -1.945 1.00 0.00 C ATOM 919 O SER A 59 2.263 4.858 -1.688 1.00 0.00 O ATOM 920 CB SER A 59 0.516 3.215 -4.058 1.00 0.00 C ATOM 921 OG SER A 59 0.007 4.537 -4.076 1.00 0.00 O ATOM 0 H SER A 59 1.684 1.086 -3.643 1.00 0.00 H new ATOM 0 HA SER A 59 2.600 3.714 -3.899 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.635 2.854 -5.080 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.199 2.554 -3.568 1.00 0.00 H new ATOM 0 HG SER A 59 0.742 5.172 -3.951 1.00 0.00 H new ATOM 927 N TRP A 60 1.022 3.092 -1.056 1.00 0.00 N ATOM 928 CA TRP A 60 0.823 3.580 0.304 1.00 0.00 C ATOM 929 C TRP A 60 2.157 3.891 0.971 1.00 0.00 C ATOM 930 O TRP A 60 2.384 5.010 1.435 1.00 0.00 O ATOM 931 CB TRP A 60 0.054 2.548 1.131 1.00 0.00 C ATOM 932 CG TRP A 60 -0.509 3.106 2.402 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.729 3.695 2.571 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.129 3.128 3.684 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.890 4.082 3.879 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.763 3.745 4.583 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.367 2.685 4.161 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.456 3.929 5.928 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.670 2.870 5.497 1.00 0.00 C ATOM 940 CH2 TRP A 60 0.762 3.487 6.368 1.00 0.00 C ATOM 0 H TRP A 60 0.574 2.197 -1.252 1.00 0.00 H new ATOM 0 HA TRP A 60 0.241 4.500 0.251 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.759 2.143 0.529 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.718 1.717 1.370 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.461 3.836 1.790 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.714 4.545 4.264 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.073 2.207 3.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -1.155 4.404 6.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.623 2.533 5.876 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.029 3.616 7.407 1.00 0.00 H new ATOM 951 N PHE A 61 3.038 2.898 1.017 1.00 0.00 N ATOM 952 CA PHE A 61 4.351 3.068 1.628 1.00 0.00 C ATOM 953 C PHE A 61 5.134 4.180 0.935 1.00 0.00 C ATOM 954 O PHE A 61 5.545 5.152 1.569 1.00 0.00 O ATOM 955 CB PHE A 61 5.140 1.759 1.566 1.00 0.00 C ATOM 956 CG PHE A 61 4.862 0.835 2.718 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.594 0.310 2.911 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.867 0.495 3.608 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.334 -0.539 3.970 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.612 -0.355 4.668 1.00 0.00 C ATOM 961 CZ PHE A 61 4.345 -0.872 4.850 1.00 0.00 C ATOM 0 H PHE A 61 2.867 1.967 0.638 1.00 0.00 H new ATOM 0 HA PHE A 61 4.204 3.347 2.672 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.904 1.246 0.634 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.206 1.987 1.543 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.800 0.567 2.226 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.860 0.898 3.473 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.342 -0.942 4.109 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.405 -0.615 5.354 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.145 -1.535 5.679 1.00 0.00 H new ATOM 971 N SER A 62 5.337 4.028 -0.369 1.00 0.00 N ATOM 972 CA SER A 62 6.075 5.016 -1.148 1.00 0.00 C ATOM 973 C SER A 62 5.662 6.431 -0.760 1.00 0.00 C ATOM 974 O SER A 62 6.498 7.255 -0.392 1.00 0.00 O ATOM 975 CB SER A 62 5.843 4.795 -2.644 1.00 0.00 C ATOM 976 OG SER A 62 6.918 5.309 -3.408 1.00 0.00 O ATOM 0 H SER A 62 5.001 3.230 -0.909 1.00 0.00 H new ATOM 0 HA SER A 62 7.136 4.894 -0.932 1.00 0.00 H new ATOM 0 HB2 SER A 62 5.728 3.730 -2.844 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.914 5.278 -2.946 1.00 0.00 H new ATOM 0 HG SER A 62 6.746 5.154 -4.360 1.00 0.00 H new ATOM 982 N GLU A 63 4.364 6.707 -0.847 1.00 0.00 N ATOM 983 CA GLU A 63 3.838 8.024 -0.508 1.00 0.00 C ATOM 984 C GLU A 63 4.064 8.334 0.970 1.00 0.00 C ATOM 985 O GLU A 63 4.594 9.390 1.319 1.00 0.00 O ATOM 986 CB GLU A 63 2.344 8.100 -0.833 1.00 0.00 C ATOM 987 CG GLU A 63 2.053 8.595 -2.241 1.00 0.00 C ATOM 988 CD GLU A 63 1.992 7.469 -3.254 1.00 0.00 C ATOM 989 OE1 GLU A 63 3.062 7.056 -3.746 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.874 7.001 -3.552 1.00 0.00 O ATOM 0 H GLU A 63 3.658 6.036 -1.149 1.00 0.00 H new ATOM 0 HA GLU A 63 4.370 8.765 -1.104 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.902 7.112 -0.705 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.858 8.762 -0.116 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.105 9.133 -2.244 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.824 9.305 -2.539 1.00 0.00 H new ATOM 997 N ARG A 64 3.657 7.409 1.832 1.00 0.00 N ATOM 998 CA ARG A 64 3.814 7.584 3.271 1.00 0.00 C ATOM 999 C ARG A 64 5.204 8.113 3.607 1.00 0.00 C ATOM 1000 O ARG A 64 5.361 8.966 4.480 1.00 0.00 O ATOM 1001 CB ARG A 64 3.570 6.260 3.997 1.00 0.00 C ATOM 1002 CG ARG A 64 3.150 6.429 5.447 1.00 0.00 C ATOM 1003 CD ARG A 64 1.797 7.115 5.558 1.00 0.00 C ATOM 1004 NE ARG A 64 1.109 6.773 6.800 1.00 0.00 N ATOM 1005 CZ ARG A 64 0.045 7.425 7.255 1.00 0.00 C ATOM 1006 NH1 ARG A 64 -0.453 8.448 6.572 1.00 0.00 N ATOM 1007 NH2 ARG A 64 -0.527 7.055 8.394 1.00 0.00 N ATOM 0 H ARG A 64 3.216 6.531 1.559 1.00 0.00 H new ATOM 0 HA ARG A 64 3.077 8.314 3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.798 5.702 3.467 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.480 5.661 3.959 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.105 5.453 5.930 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.901 7.014 5.979 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.933 8.195 5.505 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.175 6.830 4.709 1.00 0.00 H new ATOM 0 HE ARG A 64 1.465 5.990 7.348 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.019 8.736 5.695 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.270 8.947 6.924 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -0.150 6.268 8.922 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -1.344 7.557 8.741 1.00 0.00 H new ATOM 1021 N ARG A 65 6.211 7.601 2.906 1.00 0.00 N ATOM 1022 CA ARG A 65 7.588 8.020 3.131 1.00 0.00 C ATOM 1023 C ARG A 65 7.739 9.526 2.932 1.00 0.00 C ATOM 1024 O ARG A 65 8.203 10.238 3.822 1.00 0.00 O ATOM 1025 CB ARG A 65 8.533 7.274 2.187 1.00 0.00 C ATOM 1026 CG ARG A 65 8.994 5.929 2.726 1.00 0.00 C ATOM 1027 CD ARG A 65 10.132 5.356 1.894 1.00 0.00 C ATOM 1028 NE ARG A 65 9.669 4.868 0.597 1.00 0.00 N ATOM 1029 CZ ARG A 65 10.451 4.767 -0.471 1.00 0.00 C ATOM 1030 NH1 ARG A 65 11.728 5.115 -0.398 1.00 0.00 N ATOM 1031 NH2 ARG A 65 9.957 4.312 -1.616 1.00 0.00 N ATOM 0 H ARG A 65 6.098 6.896 2.178 1.00 0.00 H new ATOM 0 HA ARG A 65 7.849 7.779 4.161 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.032 7.121 1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.406 7.897 1.993 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.319 6.042 3.760 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.157 5.231 2.730 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.892 6.122 1.743 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.606 4.540 2.440 1.00 0.00 H new ATOM 0 HE ARG A 65 8.692 4.590 0.507 1.00 0.00 H new ATOM 0 HH11 ARG A 65 12.113 5.462 0.481 1.00 0.00 H new ATOM 0 HH12 ARG A 65 12.326 5.036 -1.221 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.976 4.040 -1.676 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.559 4.235 -2.436 1.00 0.00 H new