USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=10 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 Set 1.1: A 21 THR OG1 : rot -90:sc= 0.248 USER MOD Set 1.2: A 24 GLN : amide:sc= 2.04 K(o=2.3,f=-0.58) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 49:sc= -2.58 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 3:sc= 0.402 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= -0.704! C(o=-0.7!,f=-3.2!) USER MOD Single : A 50 THR OG1 : rot -79:sc= 0.572 USER MOD Single : A 51 LYS NZ :NH3+ -151:sc= -0.17 (180deg=-0.743) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 123:sc= 0.253 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.652 0.508 4.965 1.00 0.00 N ATOM 286 CA THR A 21 -10.306 0.374 6.260 1.00 0.00 C ATOM 287 C THR A 21 -9.290 0.408 7.395 1.00 0.00 C ATOM 288 O THR A 21 -8.141 0.005 7.223 1.00 0.00 O ATOM 289 CB THR A 21 -11.115 -0.935 6.347 1.00 0.00 C ATOM 290 OG1 THR A 21 -10.239 -2.060 6.207 1.00 0.00 O ATOM 291 CG2 THR A 21 -12.186 -0.981 5.270 1.00 0.00 C ATOM 0 HA THR A 21 -10.986 1.220 6.361 1.00 0.00 H new ATOM 0 HB THR A 21 -11.602 -0.973 7.321 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.170 -2.305 5.261 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.744 -1.914 5.351 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.866 -0.139 5.397 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.717 -0.923 4.288 1.00 0.00 H new ATOM 299 N GLN A 22 -9.722 0.889 8.557 1.00 0.00 N ATOM 300 CA GLN A 22 -8.848 0.975 9.721 1.00 0.00 C ATOM 301 C GLN A 22 -8.102 -0.337 9.938 1.00 0.00 C ATOM 302 O GLN A 22 -6.909 -0.341 10.241 1.00 0.00 O ATOM 303 CB GLN A 22 -9.660 1.327 10.969 1.00 0.00 C ATOM 304 CG GLN A 22 -9.978 2.809 11.090 1.00 0.00 C ATOM 305 CD GLN A 22 -11.217 3.074 11.922 1.00 0.00 C ATOM 306 OE1 GLN A 22 -11.128 3.340 13.121 1.00 0.00 O ATOM 307 NE2 GLN A 22 -12.382 3.001 11.290 1.00 0.00 N ATOM 0 H GLN A 22 -10.672 1.225 8.717 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.116 1.762 9.539 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.593 0.764 10.956 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.108 1.009 11.853 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.128 3.324 11.537 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.117 3.229 10.094 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.409 2.778 10.295 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.250 3.168 11.799 1.00 0.00 H new ATOM 316 N GLY A 23 -8.812 -1.449 9.782 1.00 0.00 N ATOM 317 CA GLY A 23 -8.201 -2.752 9.965 1.00 0.00 C ATOM 318 C GLY A 23 -6.999 -2.961 9.065 1.00 0.00 C ATOM 319 O GLY A 23 -6.045 -3.642 9.441 1.00 0.00 O ATOM 0 H GLY A 23 -9.801 -1.471 9.532 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.896 -2.864 11.005 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.940 -3.528 9.765 1.00 0.00 H new ATOM 323 N GLN A 24 -7.048 -2.376 7.873 1.00 0.00 N ATOM 324 CA GLN A 24 -5.956 -2.503 6.914 1.00 0.00 C ATOM 325 C GLN A 24 -4.872 -1.465 7.184 1.00 0.00 C ATOM 326 O GLN A 24 -3.681 -1.774 7.154 1.00 0.00 O ATOM 327 CB GLN A 24 -6.481 -2.352 5.486 1.00 0.00 C ATOM 328 CG GLN A 24 -7.622 -3.301 5.154 1.00 0.00 C ATOM 329 CD GLN A 24 -8.344 -2.920 3.876 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.302 -2.146 3.900 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.889 -3.462 2.754 1.00 0.00 N ATOM 0 H GLN A 24 -7.831 -1.810 7.548 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.520 -3.495 7.028 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.818 -1.326 5.338 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.662 -2.522 4.787 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.231 -4.314 5.058 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.333 -3.311 5.980 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.092 -4.098 2.782 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.336 -3.242 1.864 1.00 0.00 H new ATOM 340 N VAL A 25 -5.292 -0.232 7.444 1.00 0.00 N ATOM 341 CA VAL A 25 -4.357 0.854 7.718 1.00 0.00 C ATOM 342 C VAL A 25 -3.518 0.556 8.956 1.00 0.00 C ATOM 343 O VAL A 25 -2.311 0.793 8.973 1.00 0.00 O ATOM 344 CB VAL A 25 -5.093 2.191 7.918 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.106 3.301 8.245 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.911 2.540 6.684 1.00 0.00 C ATOM 0 H VAL A 25 -6.274 0.041 7.471 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.702 0.936 6.850 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.777 2.086 8.760 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.645 4.238 8.383 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.570 3.053 9.161 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.395 3.409 7.426 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.424 3.488 6.844 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.250 2.626 5.822 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.646 1.756 6.501 1.00 0.00 H new ATOM 356 N LYS A 26 -4.167 0.034 9.992 1.00 0.00 N ATOM 357 CA LYS A 26 -3.482 -0.298 11.235 1.00 0.00 C ATOM 358 C LYS A 26 -2.352 -1.292 10.985 1.00 0.00 C ATOM 359 O LYS A 26 -1.241 -1.123 11.488 1.00 0.00 O ATOM 360 CB LYS A 26 -4.472 -0.879 12.247 1.00 0.00 C ATOM 361 CG LYS A 26 -5.073 -2.206 11.817 1.00 0.00 C ATOM 362 CD LYS A 26 -5.993 -2.774 12.886 1.00 0.00 C ATOM 363 CE LYS A 26 -5.205 -3.456 13.993 1.00 0.00 C ATOM 364 NZ LYS A 26 -4.801 -4.838 13.617 1.00 0.00 N ATOM 0 H LYS A 26 -5.167 -0.168 9.995 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.053 0.618 11.640 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.965 -1.012 13.203 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.276 -0.161 12.409 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.631 -2.071 10.890 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.274 -2.917 11.608 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.599 -1.973 13.309 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.681 -3.489 12.434 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.316 -2.868 14.221 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.808 -3.488 14.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.266 -5.268 14.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.650 -5.407 13.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.204 -4.806 12.766 1.00 0.00 H new ATOM 378 N ILE A 27 -2.644 -2.327 10.204 1.00 0.00 N ATOM 379 CA ILE A 27 -1.652 -3.346 9.886 1.00 0.00 C ATOM 380 C ILE A 27 -0.443 -2.737 9.185 1.00 0.00 C ATOM 381 O ILE A 27 0.697 -3.144 9.421 1.00 0.00 O ATOM 382 CB ILE A 27 -2.245 -4.451 8.992 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.394 -5.158 9.713 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.168 -5.448 8.595 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.178 -6.098 8.824 1.00 0.00 C ATOM 0 H ILE A 27 -3.559 -2.482 9.780 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.338 -3.785 10.833 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.638 -3.992 8.085 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.992 -5.719 10.557 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.071 -4.408 10.122 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.604 -6.222 7.964 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.380 -4.933 8.046 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.747 -5.905 9.491 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -4.976 -6.564 9.402 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.610 -5.539 7.994 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.514 -6.870 8.435 1.00 0.00 H new ATOM 397 N LEU A 28 -0.696 -1.757 8.324 1.00 0.00 N ATOM 398 CA LEU A 28 0.372 -1.087 7.590 1.00 0.00 C ATOM 399 C LEU A 28 1.124 -0.111 8.490 1.00 0.00 C ATOM 400 O LEU A 28 2.316 -0.275 8.740 1.00 0.00 O ATOM 401 CB LEU A 28 -0.201 -0.347 6.381 1.00 0.00 C ATOM 402 CG LEU A 28 -0.981 -1.199 5.380 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.555 -0.330 4.271 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.091 -2.287 4.798 1.00 0.00 C ATOM 0 H LEU A 28 -1.632 -1.409 8.117 1.00 0.00 H new ATOM 0 HA LEU A 28 1.074 -1.846 7.245 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.857 0.445 6.743 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.621 0.136 5.853 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.808 -1.675 5.906 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.107 -0.954 3.568 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.227 0.413 4.701 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.743 0.175 3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.663 -2.884 4.087 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.757 -1.829 4.288 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.272 -2.928 5.601 1.00 0.00 H new ATOM 416 N GLU A 29 0.414 0.904 8.975 1.00 0.00 N ATOM 417 CA GLU A 29 1.014 1.905 9.849 1.00 0.00 C ATOM 418 C GLU A 29 2.008 1.261 10.812 1.00 0.00 C ATOM 419 O GLU A 29 3.087 1.801 11.058 1.00 0.00 O ATOM 420 CB GLU A 29 -0.071 2.644 10.636 1.00 0.00 C ATOM 421 CG GLU A 29 -0.637 3.850 9.908 1.00 0.00 C ATOM 422 CD GLU A 29 0.332 5.017 9.872 1.00 0.00 C ATOM 423 OE1 GLU A 29 1.263 4.989 9.040 1.00 0.00 O ATOM 424 OE2 GLU A 29 0.159 5.958 10.674 1.00 0.00 O ATOM 0 H GLU A 29 -0.575 1.054 8.778 1.00 0.00 H new ATOM 0 HA GLU A 29 1.550 2.620 9.225 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.882 1.951 10.858 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.342 2.968 11.591 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.896 3.566 8.888 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.560 4.164 10.395 1.00 0.00 H new ATOM 431 N ASP A 30 1.635 0.108 11.354 1.00 0.00 N ATOM 432 CA ASP A 30 2.493 -0.610 12.289 1.00 0.00 C ATOM 433 C ASP A 30 3.815 -0.993 11.630 1.00 0.00 C ATOM 434 O ASP A 30 4.887 -0.745 12.179 1.00 0.00 O ATOM 435 CB ASP A 30 1.783 -1.862 12.807 1.00 0.00 C ATOM 436 CG ASP A 30 2.504 -2.491 13.982 1.00 0.00 C ATOM 437 OD1 ASP A 30 3.753 -2.458 14.001 1.00 0.00 O ATOM 438 OD2 ASP A 30 1.820 -3.017 14.885 1.00 0.00 O ATOM 0 H ASP A 30 0.744 -0.350 11.162 1.00 0.00 H new ATOM 0 HA ASP A 30 2.706 0.050 13.130 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.767 -1.603 13.104 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.703 -2.591 12.001 1.00 0.00 H new ATOM 443 N SER A 31 3.727 -1.602 10.452 1.00 0.00 N ATOM 444 CA SER A 31 4.915 -2.025 9.721 1.00 0.00 C ATOM 445 C SER A 31 5.768 -0.823 9.326 1.00 0.00 C ATOM 446 O SER A 31 6.996 -0.870 9.393 1.00 0.00 O ATOM 447 CB SER A 31 4.516 -2.813 8.471 1.00 0.00 C ATOM 448 OG SER A 31 4.417 -4.199 8.753 1.00 0.00 O ATOM 0 H SER A 31 2.846 -1.813 9.984 1.00 0.00 H new ATOM 0 HA SER A 31 5.504 -2.667 10.376 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.561 -2.446 8.095 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.252 -2.650 7.684 1.00 0.00 H new ATOM 0 HG SER A 31 3.875 -4.331 9.559 1.00 0.00 H new ATOM 454 N PHE A 32 5.106 0.254 8.917 1.00 0.00 N ATOM 455 CA PHE A 32 5.802 1.470 8.511 1.00 0.00 C ATOM 456 C PHE A 32 6.445 2.156 9.712 1.00 0.00 C ATOM 457 O PHE A 32 7.669 2.261 9.801 1.00 0.00 O ATOM 458 CB PHE A 32 4.832 2.430 7.819 1.00 0.00 C ATOM 459 CG PHE A 32 5.517 3.549 7.086 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.435 3.278 6.085 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.241 4.870 7.400 1.00 0.00 C ATOM 462 CE1 PHE A 32 7.067 4.305 5.408 1.00 0.00 C ATOM 463 CE2 PHE A 32 5.869 5.901 6.725 1.00 0.00 C ATOM 464 CZ PHE A 32 6.784 5.618 5.730 1.00 0.00 C ATOM 0 H PHE A 32 4.089 0.310 8.858 1.00 0.00 H new ATOM 0 HA PHE A 32 6.589 1.192 7.810 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.217 1.868 7.116 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.158 2.853 8.564 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.660 2.253 5.830 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.529 5.097 8.179 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.781 4.081 4.629 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.644 6.927 6.976 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.278 6.422 5.204 1.00 0.00 H new ATOM 474 N LEU A 33 5.612 2.623 10.636 1.00 0.00 N ATOM 475 CA LEU A 33 6.097 3.298 11.833 1.00 0.00 C ATOM 476 C LEU A 33 7.289 2.559 12.431 1.00 0.00 C ATOM 477 O LEU A 33 8.223 3.175 12.945 1.00 0.00 O ATOM 478 CB LEU A 33 4.978 3.408 12.870 1.00 0.00 C ATOM 479 CG LEU A 33 3.893 4.446 12.580 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.621 4.118 13.345 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.383 5.844 12.930 1.00 0.00 C ATOM 0 H LEU A 33 4.597 2.546 10.578 1.00 0.00 H new ATOM 0 HA LEU A 33 6.420 4.299 11.549 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.502 2.432 12.967 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.427 3.641 13.836 1.00 0.00 H new ATOM 0 HG LEU A 33 3.668 4.418 11.514 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.861 4.868 13.126 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.259 3.135 13.044 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.830 4.116 14.415 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.597 6.569 12.717 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.638 5.886 13.989 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.265 6.080 12.335 1.00 0.00 H new ATOM 493 N LYS A 34 7.253 1.232 12.358 1.00 0.00 N ATOM 494 CA LYS A 34 8.331 0.408 12.888 1.00 0.00 C ATOM 495 C LYS A 34 9.478 0.301 11.888 1.00 0.00 C ATOM 496 O LYS A 34 10.647 0.279 12.270 1.00 0.00 O ATOM 497 CB LYS A 34 7.811 -0.990 13.232 1.00 0.00 C ATOM 498 CG LYS A 34 7.664 -1.899 12.023 1.00 0.00 C ATOM 499 CD LYS A 34 7.517 -3.355 12.435 1.00 0.00 C ATOM 500 CE LYS A 34 8.871 -4.026 12.602 1.00 0.00 C ATOM 501 NZ LYS A 34 8.740 -5.426 13.091 1.00 0.00 N ATOM 0 H LYS A 34 6.488 0.705 11.936 1.00 0.00 H new ATOM 0 HA LYS A 34 8.705 0.884 13.794 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.490 -1.456 13.946 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.844 -0.897 13.726 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.794 -1.595 11.441 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.534 -1.789 11.376 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.962 -3.415 13.371 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.935 -3.890 11.684 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.398 -4.022 11.648 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.477 -3.452 13.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.685 -5.848 13.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.260 -5.428 14.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.184 -5.981 12.410 1.00 0.00 H new ATOM 515 N SER A 35 9.135 0.238 10.606 1.00 0.00 N ATOM 516 CA SER A 35 10.137 0.132 9.551 1.00 0.00 C ATOM 517 C SER A 35 9.595 0.678 8.233 1.00 0.00 C ATOM 518 O SER A 35 8.752 0.054 7.589 1.00 0.00 O ATOM 519 CB SER A 35 10.569 -1.324 9.373 1.00 0.00 C ATOM 520 OG SER A 35 11.259 -1.794 10.518 1.00 0.00 O ATOM 0 H SER A 35 8.171 0.258 10.272 1.00 0.00 H new ATOM 0 HA SER A 35 11.002 0.727 9.844 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.693 -1.947 9.191 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.211 -1.412 8.496 1.00 0.00 H new ATOM 0 HG SER A 35 11.266 -1.096 11.205 1.00 0.00 H new ATOM 526 N SER A 36 10.089 1.847 7.837 1.00 0.00 N ATOM 527 CA SER A 36 9.653 2.481 6.598 1.00 0.00 C ATOM 528 C SER A 36 9.611 1.470 5.457 1.00 0.00 C ATOM 529 O SER A 36 8.677 1.458 4.655 1.00 0.00 O ATOM 530 CB SER A 36 10.588 3.637 6.235 1.00 0.00 C ATOM 531 OG SER A 36 11.925 3.188 6.100 1.00 0.00 O ATOM 0 H SER A 36 10.791 2.374 8.356 1.00 0.00 H new ATOM 0 HA SER A 36 8.647 2.871 6.753 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.259 4.096 5.303 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.536 4.407 7.005 1.00 0.00 H new ATOM 0 HG SER A 36 12.502 3.945 5.866 1.00 0.00 H new ATOM 537 N PHE A 37 10.631 0.620 5.389 1.00 0.00 N ATOM 538 CA PHE A 37 10.711 -0.396 4.347 1.00 0.00 C ATOM 539 C PHE A 37 10.659 -1.798 4.947 1.00 0.00 C ATOM 540 O PHE A 37 11.642 -2.309 5.484 1.00 0.00 O ATOM 541 CB PHE A 37 11.999 -0.225 3.538 1.00 0.00 C ATOM 542 CG PHE A 37 11.893 0.811 2.454 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.029 2.157 2.749 1.00 0.00 C ATOM 544 CD2 PHE A 37 11.657 0.436 1.141 1.00 0.00 C ATOM 545 CE1 PHE A 37 11.930 3.112 1.755 1.00 0.00 C ATOM 546 CE2 PHE A 37 11.557 1.387 0.141 1.00 0.00 C ATOM 547 CZ PHE A 37 11.696 2.726 0.449 1.00 0.00 C ATOM 0 H PHE A 37 11.413 0.615 6.044 1.00 0.00 H new ATOM 0 HA PHE A 37 9.853 -0.271 3.686 1.00 0.00 H new ATOM 0 HB2 PHE A 37 12.809 0.049 4.214 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.267 -1.182 3.090 1.00 0.00 H new ATOM 0 HD1 PHE A 37 12.215 2.464 3.768 1.00 0.00 H new ATOM 0 HD2 PHE A 37 11.550 -0.610 0.896 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.035 4.159 1.999 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.371 1.083 -0.878 1.00 0.00 H new ATOM 0 HZ PHE A 37 11.622 3.471 -0.330 1.00 0.00 H new ATOM 557 N PRO A 38 9.483 -2.436 4.854 1.00 0.00 N ATOM 558 CA PRO A 38 9.271 -3.787 5.384 1.00 0.00 C ATOM 559 C PRO A 38 10.019 -4.847 4.581 1.00 0.00 C ATOM 560 O PRO A 38 10.523 -4.575 3.491 1.00 0.00 O ATOM 561 CB PRO A 38 7.759 -3.987 5.252 1.00 0.00 C ATOM 562 CG PRO A 38 7.351 -3.077 4.145 1.00 0.00 C ATOM 563 CD PRO A 38 8.268 -1.888 4.228 1.00 0.00 C ATOM 0 HA PRO A 38 9.641 -3.887 6.404 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.516 -5.024 5.022 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.244 -3.737 6.180 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.441 -3.573 3.179 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.309 -2.775 4.252 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.477 -1.472 3.242 1.00 0.00 H new ATOM 0 HD3 PRO A 38 7.834 -1.087 4.827 1.00 0.00 H new ATOM 571 N THR A 39 10.089 -6.057 5.128 1.00 0.00 N ATOM 572 CA THR A 39 10.776 -7.157 4.464 1.00 0.00 C ATOM 573 C THR A 39 9.783 -8.166 3.901 1.00 0.00 C ATOM 574 O THR A 39 8.640 -8.241 4.350 1.00 0.00 O ATOM 575 CB THR A 39 11.738 -7.881 5.426 1.00 0.00 C ATOM 576 OG1 THR A 39 12.595 -8.760 4.691 1.00 0.00 O ATOM 577 CG2 THR A 39 10.963 -8.674 6.469 1.00 0.00 C ATOM 0 H THR A 39 9.678 -6.299 6.029 1.00 0.00 H new ATOM 0 HA THR A 39 11.351 -6.723 3.646 1.00 0.00 H new ATOM 0 HB THR A 39 12.341 -7.130 5.937 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.204 -9.215 5.309 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.662 -9.177 7.137 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.332 -7.997 7.046 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.339 -9.416 5.972 1.00 0.00 H new ATOM 585 N GLN A 40 10.228 -8.940 2.916 1.00 0.00 N ATOM 586 CA GLN A 40 9.375 -9.945 2.291 1.00 0.00 C ATOM 587 C GLN A 40 8.428 -10.566 3.313 1.00 0.00 C ATOM 588 O GLN A 40 7.208 -10.516 3.153 1.00 0.00 O ATOM 589 CB GLN A 40 10.228 -11.036 1.641 1.00 0.00 C ATOM 590 CG GLN A 40 10.815 -10.628 0.300 1.00 0.00 C ATOM 591 CD GLN A 40 11.624 -9.350 0.380 1.00 0.00 C ATOM 592 OE1 GLN A 40 12.511 -9.214 1.223 1.00 0.00 O ATOM 593 NE2 GLN A 40 11.321 -8.400 -0.499 1.00 0.00 N ATOM 0 H GLN A 40 11.172 -8.891 2.534 1.00 0.00 H new ATOM 0 HA GLN A 40 8.780 -9.453 1.522 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.040 -11.303 2.318 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.619 -11.930 1.505 1.00 0.00 H new ATOM 0 HG2 GLN A 40 11.449 -11.432 -0.074 1.00 0.00 H new ATOM 0 HG3 GLN A 40 10.008 -10.498 -0.421 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.578 -8.554 -1.181 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.831 -7.517 -0.492 1.00 0.00 H new ATOM 602 N ALA A 41 8.997 -11.150 4.363 1.00 0.00 N ATOM 603 CA ALA A 41 8.203 -11.779 5.411 1.00 0.00 C ATOM 604 C ALA A 41 7.088 -10.853 5.885 1.00 0.00 C ATOM 605 O ALA A 41 5.911 -11.205 5.828 1.00 0.00 O ATOM 606 CB ALA A 41 9.093 -12.178 6.578 1.00 0.00 C ATOM 0 H ALA A 41 10.005 -11.200 4.510 1.00 0.00 H new ATOM 0 HA ALA A 41 7.743 -12.676 4.996 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.487 -12.647 7.354 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.850 -12.882 6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.580 -11.291 6.984 1.00 0.00 H new ATOM 612 N GLU A 42 7.469 -9.668 6.355 1.00 0.00 N ATOM 613 CA GLU A 42 6.500 -8.693 6.840 1.00 0.00 C ATOM 614 C GLU A 42 5.412 -8.444 5.802 1.00 0.00 C ATOM 615 O GLU A 42 4.249 -8.797 6.005 1.00 0.00 O ATOM 616 CB GLU A 42 7.199 -7.378 7.190 1.00 0.00 C ATOM 617 CG GLU A 42 6.290 -6.368 7.871 1.00 0.00 C ATOM 618 CD GLU A 42 5.595 -6.940 9.092 1.00 0.00 C ATOM 619 OE1 GLU A 42 6.275 -7.600 9.905 1.00 0.00 O ATOM 620 OE2 GLU A 42 4.373 -6.725 9.234 1.00 0.00 O ATOM 0 H GLU A 42 8.440 -9.361 6.410 1.00 0.00 H new ATOM 0 HA GLU A 42 6.033 -9.098 7.738 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.046 -7.589 7.842 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.601 -6.936 6.278 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.876 -5.498 8.166 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.540 -6.022 7.160 1.00 0.00 H new ATOM 627 N LEU A 43 5.795 -7.831 4.687 1.00 0.00 N ATOM 628 CA LEU A 43 4.853 -7.533 3.614 1.00 0.00 C ATOM 629 C LEU A 43 3.943 -8.726 3.340 1.00 0.00 C ATOM 630 O LEU A 43 2.720 -8.623 3.439 1.00 0.00 O ATOM 631 CB LEU A 43 5.605 -7.146 2.340 1.00 0.00 C ATOM 632 CG LEU A 43 5.994 -5.674 2.209 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.001 -5.486 1.086 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.762 -4.814 1.973 1.00 0.00 C ATOM 0 H LEU A 43 6.752 -7.531 4.503 1.00 0.00 H new ATOM 0 HA LEU A 43 4.234 -6.694 3.931 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.512 -7.747 2.281 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.988 -7.415 1.483 1.00 0.00 H new ATOM 0 HG LEU A 43 6.459 -5.357 3.143 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.266 -4.432 1.008 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.896 -6.070 1.298 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.564 -5.821 0.145 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.059 -3.769 1.882 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.267 -5.131 1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.075 -4.924 2.812 1.00 0.00 H new ATOM 646 N ASP A 44 4.549 -9.857 2.997 1.00 0.00 N ATOM 647 CA ASP A 44 3.794 -11.072 2.713 1.00 0.00 C ATOM 648 C ASP A 44 2.589 -11.194 3.641 1.00 0.00 C ATOM 649 O ASP A 44 1.507 -11.601 3.219 1.00 0.00 O ATOM 650 CB ASP A 44 4.691 -12.302 2.858 1.00 0.00 C ATOM 651 CG ASP A 44 4.031 -13.565 2.342 1.00 0.00 C ATOM 652 OD1 ASP A 44 3.692 -13.609 1.140 1.00 0.00 O ATOM 653 OD2 ASP A 44 3.854 -14.510 3.139 1.00 0.00 O ATOM 0 H ASP A 44 5.560 -9.958 2.909 1.00 0.00 H new ATOM 0 HA ASP A 44 3.434 -11.013 1.686 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.622 -12.135 2.316 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.953 -12.435 3.908 1.00 0.00 H new ATOM 658 N ARG A 45 2.786 -10.840 4.906 1.00 0.00 N ATOM 659 CA ARG A 45 1.716 -10.911 5.895 1.00 0.00 C ATOM 660 C ARG A 45 0.782 -9.711 5.773 1.00 0.00 C ATOM 661 O ARG A 45 -0.431 -9.835 5.951 1.00 0.00 O ATOM 662 CB ARG A 45 2.301 -10.974 7.307 1.00 0.00 C ATOM 663 CG ARG A 45 1.434 -11.740 8.292 1.00 0.00 C ATOM 664 CD ARG A 45 2.265 -12.346 9.413 1.00 0.00 C ATOM 665 NE ARG A 45 2.730 -11.335 10.357 1.00 0.00 N ATOM 666 CZ ARG A 45 3.702 -11.544 11.239 1.00 0.00 C ATOM 667 NH1 ARG A 45 4.307 -12.722 11.295 1.00 0.00 N ATOM 668 NH2 ARG A 45 4.071 -10.574 12.065 1.00 0.00 N ATOM 0 H ARG A 45 3.676 -10.501 5.271 1.00 0.00 H new ATOM 0 HA ARG A 45 1.141 -11.818 5.706 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.285 -11.441 7.263 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.446 -9.959 7.677 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.684 -11.071 8.714 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.897 -12.530 7.768 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.671 -13.091 9.943 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.123 -12.867 8.988 1.00 0.00 H new ATOM 0 HE ARG A 45 2.285 -10.418 10.339 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.027 -13.470 10.661 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.053 -12.881 11.973 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.609 -9.666 12.024 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.817 -10.736 12.741 1.00 0.00 H new ATOM 682 N LEU A 46 1.353 -8.552 5.469 1.00 0.00 N ATOM 683 CA LEU A 46 0.572 -7.328 5.324 1.00 0.00 C ATOM 684 C LEU A 46 -0.438 -7.459 4.189 1.00 0.00 C ATOM 685 O LEU A 46 -1.624 -7.178 4.363 1.00 0.00 O ATOM 686 CB LEU A 46 1.496 -6.137 5.066 1.00 0.00 C ATOM 687 CG LEU A 46 2.587 -5.895 6.109 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.444 -4.701 5.718 1.00 0.00 C ATOM 689 CD2 LEU A 46 1.972 -5.685 7.484 1.00 0.00 C ATOM 0 H LEU A 46 2.355 -8.433 5.318 1.00 0.00 H new ATOM 0 HA LEU A 46 0.027 -7.161 6.253 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.973 -6.277 4.096 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.885 -5.238 4.994 1.00 0.00 H new ATOM 0 HG LEU A 46 3.226 -6.777 6.150 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.215 -4.544 6.472 1.00 0.00 H new ATOM 0 HD12 LEU A 46 3.914 -4.891 4.753 1.00 0.00 H new ATOM 0 HD13 LEU A 46 2.818 -3.811 5.648 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.763 -5.514 8.214 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.309 -4.820 7.458 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.402 -6.570 7.767 1.00 0.00 H new ATOM 701 N ARG A 47 0.041 -7.888 3.025 1.00 0.00 N ATOM 702 CA ARG A 47 -0.821 -8.058 1.861 1.00 0.00 C ATOM 703 C ARG A 47 -2.033 -8.920 2.202 1.00 0.00 C ATOM 704 O ARG A 47 -3.170 -8.450 2.179 1.00 0.00 O ATOM 705 CB ARG A 47 -0.038 -8.690 0.708 1.00 0.00 C ATOM 706 CG ARG A 47 0.939 -7.737 0.041 1.00 0.00 C ATOM 707 CD ARG A 47 1.642 -8.395 -1.138 1.00 0.00 C ATOM 708 NE ARG A 47 2.468 -9.525 -0.719 1.00 0.00 N ATOM 709 CZ ARG A 47 2.830 -10.511 -1.532 1.00 0.00 C ATOM 710 NH1 ARG A 47 2.440 -10.506 -2.800 1.00 0.00 N ATOM 711 NH2 ARG A 47 3.583 -11.504 -1.079 1.00 0.00 N ATOM 0 H ARG A 47 1.020 -8.124 2.863 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.174 -7.073 1.554 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.510 -9.555 1.083 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.741 -9.058 -0.039 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.407 -6.849 -0.300 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.680 -7.405 0.769 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.899 -8.736 -1.859 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.265 -7.659 -1.646 1.00 0.00 H new ATOM 0 HE ARG A 47 2.784 -9.559 0.250 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.861 -9.744 -3.152 1.00 0.00 H new ATOM 0 HH12 ARG A 47 2.719 -11.264 -3.422 1.00 0.00 H new ATOM 0 HH21 ARG A 47 3.885 -11.511 -0.105 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.860 -12.260 -1.705 1.00 0.00 H new ATOM 725 N VAL A 48 -1.781 -10.187 2.516 1.00 0.00 N ATOM 726 CA VAL A 48 -2.850 -11.116 2.863 1.00 0.00 C ATOM 727 C VAL A 48 -3.757 -10.534 3.940 1.00 0.00 C ATOM 728 O VAL A 48 -4.978 -10.515 3.793 1.00 0.00 O ATOM 729 CB VAL A 48 -2.287 -12.462 3.353 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.193 -12.239 4.388 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.399 -13.329 3.923 1.00 0.00 C ATOM 0 H VAL A 48 -0.846 -10.594 2.537 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.430 -11.283 1.956 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.849 -12.983 2.502 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.807 -13.202 4.723 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.384 -11.659 3.944 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.603 -11.697 5.240 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.983 -14.277 4.265 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.867 -12.815 4.762 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.145 -13.518 3.151 1.00 0.00 H new ATOM 741 N GLU A 49 -3.151 -10.057 5.022 1.00 0.00 N ATOM 742 CA GLU A 49 -3.905 -9.474 6.126 1.00 0.00 C ATOM 743 C GLU A 49 -4.848 -8.385 5.622 1.00 0.00 C ATOM 744 O GLU A 49 -6.069 -8.508 5.725 1.00 0.00 O ATOM 745 CB GLU A 49 -2.953 -8.893 7.174 1.00 0.00 C ATOM 746 CG GLU A 49 -2.217 -9.953 7.978 1.00 0.00 C ATOM 747 CD GLU A 49 -0.988 -9.404 8.678 1.00 0.00 C ATOM 748 OE1 GLU A 49 -0.245 -8.624 8.046 1.00 0.00 O ATOM 749 OE2 GLU A 49 -0.771 -9.754 9.857 1.00 0.00 O ATOM 0 H GLU A 49 -2.140 -10.063 5.158 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.499 -10.264 6.585 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.224 -8.254 6.676 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.519 -8.259 7.856 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.894 -10.377 8.719 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.921 -10.766 7.315 1.00 0.00 H new ATOM 756 N THR A 50 -4.273 -7.315 5.081 1.00 0.00 N ATOM 757 CA THR A 50 -5.062 -6.202 4.564 1.00 0.00 C ATOM 758 C THR A 50 -5.757 -6.580 3.261 1.00 0.00 C ATOM 759 O THR A 50 -6.558 -5.813 2.727 1.00 0.00 O ATOM 760 CB THR A 50 -4.186 -4.958 4.323 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.186 -5.246 3.340 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.520 -4.508 5.614 1.00 0.00 C ATOM 0 H THR A 50 -3.264 -7.195 4.989 1.00 0.00 H new ATOM 0 HA THR A 50 -5.813 -5.968 5.319 1.00 0.00 H new ATOM 0 HB THR A 50 -4.827 -4.153 3.963 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.453 -5.747 3.756 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.907 -3.628 5.419 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.284 -4.262 6.351 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.891 -5.311 5.998 1.00 0.00 H new ATOM 770 N LYS A 51 -5.447 -7.769 2.754 1.00 0.00 N ATOM 771 CA LYS A 51 -6.045 -8.251 1.515 1.00 0.00 C ATOM 772 C LYS A 51 -5.678 -7.344 0.344 1.00 0.00 C ATOM 773 O LYS A 51 -6.526 -7.002 -0.481 1.00 0.00 O ATOM 774 CB LYS A 51 -7.567 -8.330 1.654 1.00 0.00 C ATOM 775 CG LYS A 51 -8.028 -9.225 2.790 1.00 0.00 C ATOM 776 CD LYS A 51 -8.145 -10.674 2.348 1.00 0.00 C ATOM 777 CE LYS A 51 -9.542 -10.991 1.838 1.00 0.00 C ATOM 778 NZ LYS A 51 -10.571 -10.829 2.903 1.00 0.00 N ATOM 0 H LYS A 51 -4.785 -8.416 3.182 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.652 -9.248 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.962 -7.326 1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.990 -8.697 0.719 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.325 -9.153 3.619 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.993 -8.878 3.159 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.416 -10.876 1.563 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.904 -11.331 3.184 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.780 -10.336 1.000 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.568 -12.013 1.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.364 -11.476 2.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.150 -11.049 3.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.918 -9.848 2.905 1.00 0.00 H new ATOM 792 N LEU A 52 -4.409 -6.956 0.278 1.00 0.00 N ATOM 793 CA LEU A 52 -3.928 -6.089 -0.792 1.00 0.00 C ATOM 794 C LEU A 52 -2.773 -6.742 -1.544 1.00 0.00 C ATOM 795 O LEU A 52 -2.270 -7.791 -1.141 1.00 0.00 O ATOM 796 CB LEU A 52 -3.483 -4.742 -0.222 1.00 0.00 C ATOM 797 CG LEU A 52 -4.512 -4.002 0.635 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.844 -2.894 1.433 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.625 -3.437 -0.237 1.00 0.00 C ATOM 0 H LEU A 52 -3.694 -7.228 0.953 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.748 -5.928 -1.492 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.588 -4.902 0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.199 -4.095 -1.052 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.951 -4.712 1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.591 -2.379 2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.084 -3.323 2.086 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.377 -2.184 0.750 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.348 -2.914 0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.202 -2.741 -0.961 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.123 -4.251 -0.764 1.00 0.00 H new ATOM 811 N SER A 53 -2.356 -6.114 -2.640 1.00 0.00 N ATOM 812 CA SER A 53 -1.262 -6.634 -3.450 1.00 0.00 C ATOM 813 C SER A 53 0.010 -5.822 -3.229 1.00 0.00 C ATOM 814 O SER A 53 -0.008 -4.788 -2.563 1.00 0.00 O ATOM 815 CB SER A 53 -1.643 -6.616 -4.932 1.00 0.00 C ATOM 816 OG SER A 53 -2.760 -7.453 -5.182 1.00 0.00 O ATOM 0 H SER A 53 -2.760 -5.244 -2.987 1.00 0.00 H new ATOM 0 HA SER A 53 -1.073 -7.663 -3.144 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.873 -5.596 -5.239 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.795 -6.946 -5.533 1.00 0.00 H new ATOM 0 HG SER A 53 -2.985 -7.423 -6.135 1.00 0.00 H new ATOM 822 N ARG A 54 1.115 -6.300 -3.795 1.00 0.00 N ATOM 823 CA ARG A 54 2.397 -5.620 -3.660 1.00 0.00 C ATOM 824 C ARG A 54 2.299 -4.174 -4.139 1.00 0.00 C ATOM 825 O ARG A 54 2.716 -3.249 -3.441 1.00 0.00 O ATOM 826 CB ARG A 54 3.476 -6.358 -4.454 1.00 0.00 C ATOM 827 CG ARG A 54 4.179 -7.446 -3.659 1.00 0.00 C ATOM 828 CD ARG A 54 5.047 -6.860 -2.556 1.00 0.00 C ATOM 829 NE ARG A 54 6.121 -6.027 -3.092 1.00 0.00 N ATOM 830 CZ ARG A 54 7.285 -6.509 -3.512 1.00 0.00 C ATOM 831 NH1 ARG A 54 7.524 -7.812 -3.458 1.00 0.00 N ATOM 832 NH2 ARG A 54 8.213 -5.687 -3.986 1.00 0.00 N ATOM 0 H ARG A 54 1.147 -7.155 -4.351 1.00 0.00 H new ATOM 0 HA ARG A 54 2.669 -5.618 -2.604 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.023 -6.802 -5.340 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.216 -5.637 -4.801 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.438 -8.115 -3.223 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.796 -8.046 -4.328 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.428 -6.266 -1.884 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.476 -7.668 -1.963 1.00 0.00 H new ATOM 0 HE ARG A 54 5.968 -5.020 -3.147 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.813 -8.446 -3.093 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.419 -8.180 -3.781 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.033 -4.684 -4.028 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.107 -6.058 -4.308 1.00 0.00 H new ATOM 846 N ARG A 55 1.746 -3.988 -5.333 1.00 0.00 N ATOM 847 CA ARG A 55 1.594 -2.656 -5.905 1.00 0.00 C ATOM 848 C ARG A 55 0.702 -1.784 -5.026 1.00 0.00 C ATOM 849 O ARG A 55 1.066 -0.663 -4.674 1.00 0.00 O ATOM 850 CB ARG A 55 1.007 -2.747 -7.315 1.00 0.00 C ATOM 851 CG ARG A 55 0.614 -1.400 -7.899 1.00 0.00 C ATOM 852 CD ARG A 55 -0.140 -1.560 -9.211 1.00 0.00 C ATOM 853 NE ARG A 55 0.762 -1.576 -10.360 1.00 0.00 N ATOM 854 CZ ARG A 55 1.224 -0.478 -10.947 1.00 0.00 C ATOM 855 NH1 ARG A 55 0.871 0.717 -10.495 1.00 0.00 N ATOM 856 NH2 ARG A 55 2.040 -0.574 -11.989 1.00 0.00 N ATOM 0 H ARG A 55 1.396 -4.743 -5.923 1.00 0.00 H new ATOM 0 HA ARG A 55 2.581 -2.197 -5.959 1.00 0.00 H new ATOM 0 HB2 ARG A 55 1.736 -3.220 -7.973 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.130 -3.394 -7.293 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -0.007 -0.860 -7.185 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.508 -0.798 -8.063 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.715 -2.486 -9.188 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.854 -0.744 -9.321 1.00 0.00 H new ATOM 0 HE ARG A 55 1.053 -2.480 -10.732 1.00 0.00 H new ATOM 0 HH11 ARG A 55 0.243 0.795 -9.695 1.00 0.00 H new ATOM 0 HH12 ARG A 55 1.227 1.559 -10.947 1.00 0.00 H new ATOM 0 HH21 ARG A 55 2.313 -1.492 -12.340 1.00 0.00 H new ATOM 0 HH22 ARG A 55 2.394 0.270 -12.439 1.00 0.00 H new ATOM 870 N GLU A 56 -0.470 -2.308 -4.677 1.00 0.00 N ATOM 871 CA GLU A 56 -1.414 -1.578 -3.840 1.00 0.00 C ATOM 872 C GLU A 56 -0.712 -0.968 -2.632 1.00 0.00 C ATOM 873 O GLU A 56 -0.796 0.237 -2.395 1.00 0.00 O ATOM 874 CB GLU A 56 -2.541 -2.503 -3.377 1.00 0.00 C ATOM 875 CG GLU A 56 -3.665 -2.649 -4.389 1.00 0.00 C ATOM 876 CD GLU A 56 -4.732 -3.627 -3.939 1.00 0.00 C ATOM 877 OE1 GLU A 56 -4.519 -4.848 -4.089 1.00 0.00 O ATOM 878 OE2 GLU A 56 -5.780 -3.171 -3.436 1.00 0.00 O ATOM 0 H GLU A 56 -0.787 -3.235 -4.961 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.839 -0.771 -4.436 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.126 -3.488 -3.163 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.952 -2.121 -2.443 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.121 -1.674 -4.563 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.251 -2.982 -5.341 1.00 0.00 H new ATOM 885 N ILE A 57 -0.019 -1.808 -1.871 1.00 0.00 N ATOM 886 CA ILE A 57 0.699 -1.353 -0.686 1.00 0.00 C ATOM 887 C ILE A 57 1.840 -0.416 -1.063 1.00 0.00 C ATOM 888 O ILE A 57 1.979 0.670 -0.498 1.00 0.00 O ATOM 889 CB ILE A 57 1.265 -2.537 0.119 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.130 -3.436 0.614 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.096 -2.033 1.289 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.610 -4.709 1.275 1.00 0.00 C ATOM 0 H ILE A 57 0.061 -2.808 -2.054 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.020 -0.816 -0.067 1.00 0.00 H new ATOM 0 HB ILE A 57 1.910 -3.125 -0.534 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.482 -2.877 1.322 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.512 -3.694 -0.228 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.489 -2.882 1.848 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.924 -1.430 0.915 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.472 -1.425 1.944 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.249 -5.296 1.601 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.198 -5.289 0.563 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.228 -4.460 2.138 1.00 0.00 H new ATOM 904 N ASP A 58 2.656 -0.842 -2.021 1.00 0.00 N ATOM 905 CA ASP A 58 3.787 -0.040 -2.475 1.00 0.00 C ATOM 906 C ASP A 58 3.429 1.443 -2.493 1.00 0.00 C ATOM 907 O ASP A 58 4.098 2.261 -1.862 1.00 0.00 O ATOM 908 CB ASP A 58 4.228 -0.487 -3.869 1.00 0.00 C ATOM 909 CG ASP A 58 5.608 0.027 -4.233 1.00 0.00 C ATOM 910 OD1 ASP A 58 5.805 1.261 -4.214 1.00 0.00 O ATOM 911 OD2 ASP A 58 6.489 -0.802 -4.534 1.00 0.00 O ATOM 0 H ASP A 58 2.556 -1.738 -2.498 1.00 0.00 H new ATOM 0 HA ASP A 58 4.610 -0.188 -1.776 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.225 -1.576 -3.916 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.506 -0.134 -4.606 1.00 0.00 H new ATOM 916 N SER A 59 2.369 1.783 -3.221 1.00 0.00 N ATOM 917 CA SER A 59 1.924 3.167 -3.325 1.00 0.00 C ATOM 918 C SER A 59 1.713 3.774 -1.942 1.00 0.00 C ATOM 919 O SER A 59 2.202 4.865 -1.648 1.00 0.00 O ATOM 920 CB SER A 59 0.629 3.249 -4.134 1.00 0.00 C ATOM 921 OG SER A 59 0.214 4.594 -4.297 1.00 0.00 O ATOM 0 H SER A 59 1.803 1.118 -3.747 1.00 0.00 H new ATOM 0 HA SER A 59 2.700 3.735 -3.838 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.777 2.790 -5.111 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.154 2.682 -3.631 1.00 0.00 H new ATOM 0 HG SER A 59 -0.615 4.620 -4.819 1.00 0.00 H new ATOM 927 N TRP A 60 0.979 3.060 -1.095 1.00 0.00 N ATOM 928 CA TRP A 60 0.701 3.528 0.258 1.00 0.00 C ATOM 929 C TRP A 60 1.988 3.923 0.973 1.00 0.00 C ATOM 930 O TRP A 60 2.169 5.080 1.352 1.00 0.00 O ATOM 931 CB TRP A 60 -0.027 2.445 1.055 1.00 0.00 C ATOM 932 CG TRP A 60 -0.568 2.932 2.366 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.844 3.342 2.623 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.154 3.061 3.596 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.959 3.719 3.940 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.748 3.555 4.557 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.473 2.805 3.978 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.370 3.799 5.876 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.847 3.048 5.286 1.00 0.00 C ATOM 940 CH2 TRP A 60 0.928 3.540 6.222 1.00 0.00 C ATOM 0 H TRP A 60 0.566 2.155 -1.322 1.00 0.00 H new ATOM 0 HA TRP A 60 0.062 4.408 0.186 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.848 2.053 0.455 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.658 1.617 1.238 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.645 3.367 1.899 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.809 4.065 4.385 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.188 2.424 3.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -1.076 4.179 6.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.865 2.855 5.592 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.251 3.718 7.237 1.00 0.00 H new ATOM 951 N PHE A 61 2.879 2.955 1.155 1.00 0.00 N ATOM 952 CA PHE A 61 4.151 3.203 1.826 1.00 0.00 C ATOM 953 C PHE A 61 4.932 4.308 1.121 1.00 0.00 C ATOM 954 O PHE A 61 5.294 5.313 1.731 1.00 0.00 O ATOM 955 CB PHE A 61 4.987 1.922 1.870 1.00 0.00 C ATOM 956 CG PHE A 61 4.670 1.040 3.045 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.431 0.431 3.157 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.613 0.822 4.037 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.137 -0.382 4.237 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.324 0.011 5.119 1.00 0.00 C ATOM 961 CZ PHE A 61 4.085 -0.591 5.219 1.00 0.00 C ATOM 0 H PHE A 61 2.745 1.992 0.848 1.00 0.00 H new ATOM 0 HA PHE A 61 3.938 3.526 2.845 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.825 1.360 0.950 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.044 2.188 1.900 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.686 0.593 2.392 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.583 1.290 3.964 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.168 -0.852 4.312 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.067 -0.152 5.886 1.00 0.00 H new ATOM 0 HZ PHE A 61 3.858 -1.224 6.064 1.00 0.00 H new ATOM 971 N SER A 62 5.186 4.114 -0.170 1.00 0.00 N ATOM 972 CA SER A 62 5.928 5.092 -0.958 1.00 0.00 C ATOM 973 C SER A 62 5.454 6.509 -0.649 1.00 0.00 C ATOM 974 O SER A 62 6.229 7.344 -0.183 1.00 0.00 O ATOM 975 CB SER A 62 5.766 4.802 -2.451 1.00 0.00 C ATOM 976 OG SER A 62 6.758 3.897 -2.905 1.00 0.00 O ATOM 0 H SER A 62 4.889 3.289 -0.692 1.00 0.00 H new ATOM 0 HA SER A 62 6.982 5.014 -0.692 1.00 0.00 H new ATOM 0 HB2 SER A 62 4.776 4.386 -2.639 1.00 0.00 H new ATOM 0 HB3 SER A 62 5.833 5.732 -3.015 1.00 0.00 H new ATOM 0 HG SER A 62 6.327 3.115 -3.309 1.00 0.00 H new ATOM 982 N GLU A 63 4.179 6.772 -0.913 1.00 0.00 N ATOM 983 CA GLU A 63 3.603 8.087 -0.665 1.00 0.00 C ATOM 984 C GLU A 63 3.751 8.479 0.804 1.00 0.00 C ATOM 985 O GLU A 63 4.166 9.593 1.121 1.00 0.00 O ATOM 986 CB GLU A 63 2.124 8.105 -1.061 1.00 0.00 C ATOM 987 CG GLU A 63 1.888 8.504 -2.508 1.00 0.00 C ATOM 988 CD GLU A 63 0.557 9.205 -2.710 1.00 0.00 C ATOM 989 OE1 GLU A 63 0.019 9.752 -1.725 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.056 9.205 -3.853 1.00 0.00 O ATOM 0 H GLU A 63 3.525 6.091 -1.299 1.00 0.00 H new ATOM 0 HA GLU A 63 4.144 8.812 -1.274 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.699 7.116 -0.891 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.590 8.797 -0.410 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.694 9.161 -2.836 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.925 7.615 -3.137 1.00 0.00 H new ATOM 997 N ARG A 64 3.409 7.553 1.693 1.00 0.00 N ATOM 998 CA ARG A 64 3.503 7.800 3.127 1.00 0.00 C ATOM 999 C ARG A 64 4.812 8.503 3.474 1.00 0.00 C ATOM 1000 O ARG A 64 4.815 9.542 4.133 1.00 0.00 O ATOM 1001 CB ARG A 64 3.398 6.486 3.902 1.00 0.00 C ATOM 1002 CG ARG A 64 2.885 6.654 5.322 1.00 0.00 C ATOM 1003 CD ARG A 64 1.489 7.257 5.342 1.00 0.00 C ATOM 1004 NE ARG A 64 0.874 7.168 6.664 1.00 0.00 N ATOM 1005 CZ ARG A 64 -0.139 7.933 7.056 1.00 0.00 C ATOM 1006 NH1 ARG A 64 -0.647 8.839 6.233 1.00 0.00 N ATOM 1007 NH2 ARG A 64 -0.646 7.792 8.275 1.00 0.00 N ATOM 0 H ARG A 64 3.064 6.625 1.446 1.00 0.00 H new ATOM 0 HA ARG A 64 2.675 8.449 3.412 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.735 5.809 3.363 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.380 6.013 3.933 1.00 0.00 H new ATOM 0 HG2 ARG A 64 2.871 5.686 5.822 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.567 7.293 5.883 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.541 8.302 5.036 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.861 6.742 4.615 1.00 0.00 H new ATOM 0 HE ARG A 64 1.242 6.481 7.322 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.260 8.950 5.296 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.425 9.425 6.537 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -0.258 7.096 8.911 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -1.424 8.380 8.575 1.00 0.00 H new ATOM 1021 N ARG A 65 5.922 7.929 3.023 1.00 0.00 N ATOM 1022 CA ARG A 65 7.239 8.500 3.286 1.00 0.00 C ATOM 1023 C ARG A 65 7.234 10.008 3.053 1.00 0.00 C ATOM 1024 O ARG A 65 7.777 10.772 3.850 1.00 0.00 O ATOM 1025 CB ARG A 65 8.293 7.838 2.396 1.00 0.00 C ATOM 1026 CG ARG A 65 8.556 6.382 2.743 1.00 0.00 C ATOM 1027 CD ARG A 65 9.776 5.847 2.010 1.00 0.00 C ATOM 1028 NE ARG A 65 9.498 5.592 0.598 1.00 0.00 N ATOM 1029 CZ ARG A 65 10.435 5.572 -0.343 1.00 0.00 C ATOM 1030 NH1 ARG A 65 11.704 5.788 -0.023 1.00 0.00 N ATOM 1031 NH2 ARG A 65 10.105 5.334 -1.606 1.00 0.00 N ATOM 0 H ARG A 65 5.937 7.069 2.474 1.00 0.00 H new ATOM 0 HA ARG A 65 7.487 8.312 4.331 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.971 7.902 1.357 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.226 8.396 2.476 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.704 6.284 3.818 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.683 5.782 2.486 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.593 6.563 2.095 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.110 4.925 2.486 1.00 0.00 H new ATOM 0 HE ARG A 65 8.532 5.420 0.320 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.962 5.970 0.947 1.00 0.00 H new ATOM 0 HH12 ARG A 65 12.422 5.772 -0.747 1.00 0.00 H new ATOM 0 HH21 ARG A 65 9.130 5.166 -1.855 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.826 5.319 -2.327 1.00 0.00 H new