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 94:sc= 0.316 USER MOD Set 1.2: A 24 GLN : amide:sc= -1.15 K(o=-0.83,f=0.18) USER MOD Single : A 22 GLN : amide:sc= -1.17 K(o=-1.2,f=-5.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 77:sc= -2.37! USER MOD Single : A 34 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.0133) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.103 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0512 USER MOD Single : A 40 GLN : amide:sc=-0.00408 X(o=-0.0041,f=-0.36) USER MOD Single : A 50 THR OG1 : rot -43:sc= 0.825 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 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.449 0.322 4.520 1.00 0.00 N ATOM 286 CA THR A 21 -10.289 0.321 5.711 1.00 0.00 C ATOM 287 C THR A 21 -9.451 0.487 6.975 1.00 0.00 C ATOM 288 O THR A 21 -8.331 -0.016 7.057 1.00 0.00 O ATOM 289 CB THR A 21 -11.109 -0.977 5.820 1.00 0.00 C ATOM 290 OG1 THR A 21 -11.746 -1.260 4.569 1.00 0.00 O ATOM 291 CG2 THR A 21 -12.159 -0.865 6.916 1.00 0.00 C ATOM 0 HA THR A 21 -10.971 1.166 5.616 1.00 0.00 H new ATOM 0 HB THR A 21 -10.429 -1.790 6.073 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.182 -1.866 4.044 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.725 -1.794 6.974 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.669 -0.679 7.872 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.836 -0.041 6.689 1.00 0.00 H new ATOM 299 N GLN A 22 -10.002 1.194 7.955 1.00 0.00 N ATOM 300 CA GLN A 22 -9.305 1.426 9.214 1.00 0.00 C ATOM 301 C GLN A 22 -8.470 0.211 9.606 1.00 0.00 C ATOM 302 O GLN A 22 -7.264 0.316 9.820 1.00 0.00 O ATOM 303 CB GLN A 22 -10.306 1.751 10.324 1.00 0.00 C ATOM 304 CG GLN A 22 -9.675 1.835 11.705 1.00 0.00 C ATOM 305 CD GLN A 22 -8.695 2.985 11.831 1.00 0.00 C ATOM 306 OE1 GLN A 22 -7.858 3.198 10.954 1.00 0.00 O ATOM 307 NE2 GLN A 22 -8.793 3.730 12.925 1.00 0.00 N ATOM 0 H GLN A 22 -10.929 1.616 7.902 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.636 2.276 9.078 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.792 2.700 10.097 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.085 0.988 10.335 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.460 1.948 12.453 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.161 0.899 11.923 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.503 3.516 13.626 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.159 4.516 13.065 1.00 0.00 H new ATOM 316 N GLY A 23 -9.122 -0.944 9.699 1.00 0.00 N ATOM 317 CA GLY A 23 -8.425 -2.163 10.064 1.00 0.00 C ATOM 318 C GLY A 23 -7.190 -2.401 9.217 1.00 0.00 C ATOM 319 O GLY A 23 -6.108 -2.657 9.746 1.00 0.00 O ATOM 0 H GLY A 23 -10.121 -1.057 9.528 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.137 -2.113 11.114 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.102 -3.010 9.959 1.00 0.00 H new ATOM 323 N GLN A 24 -7.351 -2.317 7.901 1.00 0.00 N ATOM 324 CA GLN A 24 -6.241 -2.528 6.981 1.00 0.00 C ATOM 325 C GLN A 24 -5.123 -1.524 7.238 1.00 0.00 C ATOM 326 O GLN A 24 -3.987 -1.903 7.525 1.00 0.00 O ATOM 327 CB GLN A 24 -6.721 -2.414 5.533 1.00 0.00 C ATOM 328 CG GLN A 24 -7.770 -3.448 5.156 1.00 0.00 C ATOM 329 CD GLN A 24 -8.331 -3.230 3.765 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.539 -3.076 3.586 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.452 -3.218 2.769 1.00 0.00 N ATOM 0 H GLN A 24 -8.240 -2.104 7.448 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.850 -3.532 7.149 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.132 -1.417 5.373 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.865 -2.517 4.866 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.330 -4.444 5.214 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.583 -3.416 5.881 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.459 -3.350 2.963 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.770 -3.077 1.810 1.00 0.00 H new ATOM 340 N VAL A 25 -5.452 -0.239 7.135 1.00 0.00 N ATOM 341 CA VAL A 25 -4.474 0.819 7.358 1.00 0.00 C ATOM 342 C VAL A 25 -3.706 0.595 8.655 1.00 0.00 C ATOM 343 O VAL A 25 -2.492 0.793 8.714 1.00 0.00 O ATOM 344 CB VAL A 25 -5.149 2.202 7.408 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.134 3.281 7.753 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.833 2.510 6.084 1.00 0.00 C ATOM 0 H VAL A 25 -6.387 0.093 6.899 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.779 0.790 6.519 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.908 2.186 8.190 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.630 4.251 7.784 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.693 3.068 8.727 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.350 3.298 6.996 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.305 3.491 6.138 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.094 2.506 5.283 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.591 1.754 5.882 1.00 0.00 H new ATOM 356 N LYS A 26 -4.420 0.179 9.696 1.00 0.00 N ATOM 357 CA LYS A 26 -3.807 -0.076 10.994 1.00 0.00 C ATOM 358 C LYS A 26 -2.716 -1.136 10.881 1.00 0.00 C ATOM 359 O LYS A 26 -1.671 -1.036 11.525 1.00 0.00 O ATOM 360 CB LYS A 26 -4.866 -0.525 12.003 1.00 0.00 C ATOM 361 CG LYS A 26 -4.540 -0.143 13.436 1.00 0.00 C ATOM 362 CD LYS A 26 -4.955 1.287 13.741 1.00 0.00 C ATOM 363 CE LYS A 26 -4.642 1.663 15.181 1.00 0.00 C ATOM 364 NZ LYS A 26 -5.586 2.690 15.705 1.00 0.00 N ATOM 0 H LYS A 26 -5.426 0.011 9.665 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.354 0.852 11.342 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.826 -0.088 11.729 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.979 -1.607 11.941 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.048 -0.824 14.119 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.470 -0.257 13.609 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.439 1.969 13.065 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.023 1.404 13.557 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.690 0.772 15.807 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.622 2.042 15.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.339 2.919 16.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.522 3.550 15.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.557 2.319 15.669 1.00 0.00 H new ATOM 378 N ILE A 27 -2.965 -2.150 10.059 1.00 0.00 N ATOM 379 CA ILE A 27 -2.002 -3.226 9.861 1.00 0.00 C ATOM 380 C ILE A 27 -0.740 -2.715 9.175 1.00 0.00 C ATOM 381 O ILE A 27 0.366 -3.184 9.455 1.00 0.00 O ATOM 382 CB ILE A 27 -2.602 -4.371 9.021 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.847 -4.936 9.707 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.568 -5.464 8.803 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.692 -5.808 8.803 1.00 0.00 C ATOM 0 H ILE A 27 -3.825 -2.249 9.520 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.746 -3.607 10.850 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.894 -3.975 8.048 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.541 -5.518 10.576 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.456 -4.110 10.074 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.006 -6.266 8.208 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.707 -5.051 8.277 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.249 -5.860 9.767 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.557 -6.174 9.356 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.029 -5.225 7.946 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.099 -6.654 8.456 1.00 0.00 H new ATOM 397 N LEU A 28 -0.910 -1.752 8.275 1.00 0.00 N ATOM 398 CA LEU A 28 0.217 -1.174 7.551 1.00 0.00 C ATOM 399 C LEU A 28 0.986 -0.194 8.430 1.00 0.00 C ATOM 400 O LEU A 28 2.209 -0.273 8.541 1.00 0.00 O ATOM 401 CB LEU A 28 -0.274 -0.466 6.286 1.00 0.00 C ATOM 402 CG LEU A 28 -1.073 -1.325 5.305 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.644 -0.464 4.188 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.202 -2.433 4.734 1.00 0.00 C ATOM 0 H LEU A 28 -1.817 -1.355 8.029 1.00 0.00 H new ATOM 0 HA LEU A 28 0.890 -1.984 7.270 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.892 0.381 6.584 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.591 -0.060 5.762 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.902 -1.784 5.844 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.210 -1.091 3.499 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.302 0.294 4.613 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.830 0.023 3.651 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.787 -3.034 4.038 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.647 -1.995 4.210 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.160 -3.066 5.545 1.00 0.00 H new ATOM 416 N GLU A 29 0.260 0.728 9.055 1.00 0.00 N ATOM 417 CA GLU A 29 0.876 1.723 9.926 1.00 0.00 C ATOM 418 C GLU A 29 1.762 1.055 10.974 1.00 0.00 C ATOM 419 O GLU A 29 2.885 1.494 11.223 1.00 0.00 O ATOM 420 CB GLU A 29 -0.200 2.565 10.615 1.00 0.00 C ATOM 421 CG GLU A 29 -0.702 3.722 9.767 1.00 0.00 C ATOM 422 CD GLU A 29 0.213 4.928 9.825 1.00 0.00 C ATOM 423 OE1 GLU A 29 1.425 4.766 9.568 1.00 0.00 O ATOM 424 OE2 GLU A 29 -0.280 6.036 10.126 1.00 0.00 O ATOM 0 H GLU A 29 -0.754 0.807 8.975 1.00 0.00 H new ATOM 0 HA GLU A 29 1.498 2.373 9.310 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.042 1.923 10.874 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.201 2.957 11.550 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.799 3.394 8.732 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.698 4.010 10.105 1.00 0.00 H new ATOM 431 N ASP A 30 1.249 -0.008 11.582 1.00 0.00 N ATOM 432 CA ASP A 30 1.993 -0.738 12.602 1.00 0.00 C ATOM 433 C ASP A 30 3.358 -1.168 12.076 1.00 0.00 C ATOM 434 O ASP A 30 4.360 -1.095 12.788 1.00 0.00 O ATOM 435 CB ASP A 30 1.201 -1.962 13.065 1.00 0.00 C ATOM 436 CG ASP A 30 1.798 -2.605 14.301 1.00 0.00 C ATOM 437 OD1 ASP A 30 1.643 -2.033 15.400 1.00 0.00 O ATOM 438 OD2 ASP A 30 2.421 -3.680 14.169 1.00 0.00 O ATOM 0 H ASP A 30 0.321 -0.384 11.387 1.00 0.00 H new ATOM 0 HA ASP A 30 2.145 -0.072 13.451 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.172 -1.668 13.273 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.166 -2.695 12.259 1.00 0.00 H new ATOM 443 N SER A 31 3.389 -1.617 10.825 1.00 0.00 N ATOM 444 CA SER A 31 4.630 -2.065 10.205 1.00 0.00 C ATOM 445 C SER A 31 5.495 -0.874 9.799 1.00 0.00 C ATOM 446 O SER A 31 6.641 -0.750 10.229 1.00 0.00 O ATOM 447 CB SER A 31 4.331 -2.932 8.981 1.00 0.00 C ATOM 448 OG SER A 31 4.210 -4.297 9.341 1.00 0.00 O ATOM 0 H SER A 31 2.569 -1.680 10.222 1.00 0.00 H new ATOM 0 HA SER A 31 5.178 -2.659 10.936 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.409 -2.594 8.508 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.127 -2.816 8.246 1.00 0.00 H new ATOM 0 HG SER A 31 3.337 -4.449 9.759 1.00 0.00 H new ATOM 454 N PHE A 32 4.936 -0.002 8.967 1.00 0.00 N ATOM 455 CA PHE A 32 5.654 1.179 8.501 1.00 0.00 C ATOM 456 C PHE A 32 6.259 1.945 9.673 1.00 0.00 C ATOM 457 O PHE A 32 7.480 2.061 9.791 1.00 0.00 O ATOM 458 CB PHE A 32 4.717 2.092 7.709 1.00 0.00 C ATOM 459 CG PHE A 32 5.431 3.191 6.975 1.00 0.00 C ATOM 460 CD1 PHE A 32 5.793 4.359 7.629 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.739 3.058 5.631 1.00 0.00 C ATOM 462 CE1 PHE A 32 6.449 5.371 6.956 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.395 4.069 4.952 1.00 0.00 C ATOM 464 CZ PHE A 32 6.751 5.225 5.615 1.00 0.00 C ATOM 0 H PHE A 32 3.988 -0.091 8.601 1.00 0.00 H new ATOM 0 HA PHE A 32 6.463 0.848 7.850 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.157 1.491 6.992 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.990 2.534 8.391 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.559 4.479 8.677 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.464 2.155 5.107 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.726 6.276 7.477 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.628 3.953 3.904 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.265 6.015 5.087 1.00 0.00 H new ATOM 474 N LEU A 33 5.396 2.468 10.539 1.00 0.00 N ATOM 475 CA LEU A 33 5.843 3.224 11.703 1.00 0.00 C ATOM 476 C LEU A 33 7.154 2.663 12.247 1.00 0.00 C ATOM 477 O LEU A 33 8.030 3.410 12.682 1.00 0.00 O ATOM 478 CB LEU A 33 4.773 3.200 12.794 1.00 0.00 C ATOM 479 CG LEU A 33 3.611 4.179 12.617 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.435 3.776 13.494 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.056 5.598 12.937 1.00 0.00 C ATOM 0 H LEU A 33 4.383 2.382 10.456 1.00 0.00 H new ATOM 0 HA LEU A 33 6.012 4.255 11.392 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.366 2.191 12.853 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.253 3.406 13.750 1.00 0.00 H new ATOM 0 HG LEU A 33 3.289 4.147 11.576 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.618 4.484 13.355 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.100 2.776 13.217 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.743 3.779 14.540 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.217 6.281 12.806 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.405 5.646 13.969 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.866 5.885 12.266 1.00 0.00 H new ATOM 493 N LYS A 34 7.281 1.340 12.218 1.00 0.00 N ATOM 494 CA LYS A 34 8.485 0.676 12.705 1.00 0.00 C ATOM 495 C LYS A 34 9.612 0.777 11.683 1.00 0.00 C ATOM 496 O LYS A 34 10.705 1.251 11.993 1.00 0.00 O ATOM 497 CB LYS A 34 8.192 -0.793 13.014 1.00 0.00 C ATOM 498 CG LYS A 34 7.454 -1.003 14.325 1.00 0.00 C ATOM 499 CD LYS A 34 6.827 -2.385 14.397 1.00 0.00 C ATOM 500 CE LYS A 34 7.805 -3.412 14.947 1.00 0.00 C ATOM 501 NZ LYS A 34 7.945 -3.308 16.426 1.00 0.00 N ATOM 0 H LYS A 34 6.565 0.707 11.862 1.00 0.00 H new ATOM 0 HA LYS A 34 8.802 1.177 13.620 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.600 -1.215 12.202 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.132 -1.344 13.044 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.145 -0.872 15.158 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.678 -0.245 14.433 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.940 -2.351 15.029 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.499 -2.689 13.403 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.466 -4.414 14.684 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.780 -3.272 14.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.896 -3.622 16.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.806 -2.320 16.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.232 -3.909 16.885 1.00 0.00 H new ATOM 515 N SER A 35 9.340 0.329 10.461 1.00 0.00 N ATOM 516 CA SER A 35 10.332 0.367 9.395 1.00 0.00 C ATOM 517 C SER A 35 9.686 0.742 8.064 1.00 0.00 C ATOM 518 O SER A 35 8.907 -0.026 7.500 1.00 0.00 O ATOM 519 CB SER A 35 11.031 -0.989 9.269 1.00 0.00 C ATOM 520 OG SER A 35 11.803 -1.273 10.422 1.00 0.00 O ATOM 0 H SER A 35 8.440 -0.064 10.186 1.00 0.00 H new ATOM 0 HA SER A 35 11.071 1.127 9.649 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.288 -1.773 9.123 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.673 -0.990 8.388 1.00 0.00 H new ATOM 0 HG SER A 35 12.238 -2.145 10.318 1.00 0.00 H new ATOM 526 N SER A 36 10.015 1.930 7.568 1.00 0.00 N ATOM 527 CA SER A 36 9.465 2.412 6.306 1.00 0.00 C ATOM 528 C SER A 36 9.559 1.336 5.227 1.00 0.00 C ATOM 529 O SER A 36 8.597 1.082 4.503 1.00 0.00 O ATOM 530 CB SER A 36 10.202 3.672 5.851 1.00 0.00 C ATOM 531 OG SER A 36 11.561 3.392 5.562 1.00 0.00 O ATOM 0 H SER A 36 10.660 2.577 8.021 1.00 0.00 H new ATOM 0 HA SER A 36 8.414 2.653 6.465 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.716 4.082 4.966 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.142 4.433 6.629 1.00 0.00 H new ATOM 0 HG SER A 36 12.010 4.213 5.272 1.00 0.00 H new ATOM 537 N PHE A 37 10.725 0.708 5.127 1.00 0.00 N ATOM 538 CA PHE A 37 10.947 -0.340 4.137 1.00 0.00 C ATOM 539 C PHE A 37 10.849 -1.721 4.775 1.00 0.00 C ATOM 540 O PHE A 37 11.772 -2.191 5.441 1.00 0.00 O ATOM 541 CB PHE A 37 12.318 -0.166 3.478 1.00 0.00 C ATOM 542 CG PHE A 37 12.311 0.802 2.328 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.411 2.165 2.553 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.206 0.348 1.023 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.405 3.057 1.497 1.00 0.00 C ATOM 546 CE2 PHE A 37 12.200 1.235 -0.037 1.00 0.00 C ATOM 547 CZ PHE A 37 12.300 2.591 0.201 1.00 0.00 C ATOM 0 H PHE A 37 11.531 0.906 5.719 1.00 0.00 H new ATOM 0 HA PHE A 37 10.172 -0.256 3.376 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.032 0.177 4.227 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.668 -1.136 3.124 1.00 0.00 H new ATOM 0 HD1 PHE A 37 12.495 2.535 3.564 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.128 -0.712 0.832 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.482 4.118 1.685 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.117 0.868 -1.049 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.296 3.287 -0.625 1.00 0.00 H new ATOM 557 N PRO A 38 9.703 -2.388 4.570 1.00 0.00 N ATOM 558 CA PRO A 38 9.457 -3.725 5.117 1.00 0.00 C ATOM 559 C PRO A 38 10.313 -4.794 4.445 1.00 0.00 C ATOM 560 O PRO A 38 11.110 -4.497 3.554 1.00 0.00 O ATOM 561 CB PRO A 38 7.974 -3.963 4.817 1.00 0.00 C ATOM 562 CG PRO A 38 7.683 -3.098 3.640 1.00 0.00 C ATOM 563 CD PRO A 38 8.561 -1.888 3.787 1.00 0.00 C ATOM 0 HA PRO A 38 9.708 -3.784 6.176 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.778 -5.012 4.596 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.350 -3.695 5.669 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.895 -3.623 2.708 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.631 -2.815 3.614 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.877 -1.501 2.818 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.045 -1.077 4.302 1.00 0.00 H new ATOM 571 N THR A 39 10.145 -6.039 4.878 1.00 0.00 N ATOM 572 CA THR A 39 10.902 -7.151 4.320 1.00 0.00 C ATOM 573 C THR A 39 9.985 -8.141 3.612 1.00 0.00 C ATOM 574 O THR A 39 8.772 -8.139 3.824 1.00 0.00 O ATOM 575 CB THR A 39 11.696 -7.895 5.411 1.00 0.00 C ATOM 576 OG1 THR A 39 12.595 -8.834 4.810 1.00 0.00 O ATOM 577 CG2 THR A 39 10.758 -8.622 6.362 1.00 0.00 C ATOM 0 H THR A 39 9.490 -6.302 5.614 1.00 0.00 H new ATOM 0 HA THR A 39 11.600 -6.726 3.599 1.00 0.00 H new ATOM 0 HB THR A 39 12.266 -7.160 5.979 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.097 -9.301 5.510 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.341 -9.140 7.123 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.095 -7.901 6.841 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.164 -9.347 5.805 1.00 0.00 H new ATOM 585 N GLN A 40 10.571 -8.987 2.770 1.00 0.00 N ATOM 586 CA GLN A 40 9.805 -9.982 2.029 1.00 0.00 C ATOM 587 C GLN A 40 8.800 -10.682 2.940 1.00 0.00 C ATOM 588 O GLN A 40 7.633 -10.841 2.584 1.00 0.00 O ATOM 589 CB GLN A 40 10.742 -11.013 1.399 1.00 0.00 C ATOM 590 CG GLN A 40 11.773 -10.404 0.462 1.00 0.00 C ATOM 591 CD GLN A 40 11.182 -10.007 -0.877 1.00 0.00 C ATOM 592 OE1 GLN A 40 10.439 -10.772 -1.492 1.00 0.00 O ATOM 593 NE2 GLN A 40 11.509 -8.804 -1.334 1.00 0.00 N ATOM 0 H GLN A 40 11.574 -9.003 2.584 1.00 0.00 H new ATOM 0 HA GLN A 40 9.258 -9.468 1.239 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.258 -11.555 2.191 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.149 -11.743 0.848 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.214 -9.527 0.935 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.580 -11.119 0.301 1.00 0.00 H new ATOM 0 HE21 GLN A 40 12.128 -8.203 -0.790 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.141 -8.481 -2.229 1.00 0.00 H new ATOM 602 N ALA A 41 9.262 -11.097 4.114 1.00 0.00 N ATOM 603 CA ALA A 41 8.404 -11.778 5.075 1.00 0.00 C ATOM 604 C ALA A 41 7.281 -10.863 5.555 1.00 0.00 C ATOM 605 O ALA A 41 6.103 -11.193 5.429 1.00 0.00 O ATOM 606 CB ALA A 41 9.223 -12.273 6.258 1.00 0.00 C ATOM 0 H ALA A 41 10.226 -10.974 4.423 1.00 0.00 H new ATOM 0 HA ALA A 41 7.952 -12.635 4.575 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.568 -12.779 6.967 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.985 -12.969 5.907 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.703 -11.426 6.748 1.00 0.00 H new ATOM 612 N GLU A 42 7.656 -9.713 6.105 1.00 0.00 N ATOM 613 CA GLU A 42 6.681 -8.751 6.604 1.00 0.00 C ATOM 614 C GLU A 42 5.593 -8.491 5.565 1.00 0.00 C ATOM 615 O GLU A 42 4.432 -8.854 5.762 1.00 0.00 O ATOM 616 CB GLU A 42 7.370 -7.436 6.975 1.00 0.00 C ATOM 617 CG GLU A 42 6.467 -6.461 7.712 1.00 0.00 C ATOM 618 CD GLU A 42 5.759 -7.101 8.890 1.00 0.00 C ATOM 619 OE1 GLU A 42 6.451 -7.651 9.772 1.00 0.00 O ATOM 620 OE2 GLU A 42 4.511 -7.053 8.930 1.00 0.00 O ATOM 0 H GLU A 42 8.628 -9.425 6.216 1.00 0.00 H new ATOM 0 HA GLU A 42 6.217 -9.173 7.495 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.239 -7.654 7.596 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.739 -6.960 6.066 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.060 -5.617 8.064 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.725 -6.063 7.019 1.00 0.00 H new ATOM 627 N LEU A 43 5.976 -7.859 4.461 1.00 0.00 N ATOM 628 CA LEU A 43 5.034 -7.551 3.391 1.00 0.00 C ATOM 629 C LEU A 43 4.046 -8.695 3.188 1.00 0.00 C ATOM 630 O LEU A 43 2.835 -8.511 3.305 1.00 0.00 O ATOM 631 CB LEU A 43 5.785 -7.271 2.089 1.00 0.00 C ATOM 632 CG LEU A 43 6.259 -5.833 1.881 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.261 -5.760 0.740 1.00 0.00 C ATOM 634 CD2 LEU A 43 5.075 -4.914 1.614 1.00 0.00 C ATOM 0 H LEU A 43 6.932 -7.550 4.284 1.00 0.00 H new ATOM 0 HA LEU A 43 4.474 -6.661 3.678 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.654 -7.928 2.046 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.138 -7.543 1.255 1.00 0.00 H new ATOM 0 HG LEU A 43 6.754 -5.499 2.793 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.587 -4.728 0.607 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.123 -6.386 0.972 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.793 -6.114 -0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.431 -3.894 1.468 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.551 -5.247 0.718 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.394 -4.942 2.464 1.00 0.00 H new ATOM 646 N ASP A 44 4.573 -9.876 2.884 1.00 0.00 N ATOM 647 CA ASP A 44 3.738 -11.052 2.667 1.00 0.00 C ATOM 648 C ASP A 44 2.583 -11.090 3.663 1.00 0.00 C ATOM 649 O ASP A 44 1.453 -11.427 3.306 1.00 0.00 O ATOM 650 CB ASP A 44 4.574 -12.327 2.788 1.00 0.00 C ATOM 651 CG ASP A 44 3.720 -13.579 2.821 1.00 0.00 C ATOM 652 OD1 ASP A 44 2.741 -13.650 2.048 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.031 -14.487 3.619 1.00 0.00 O ATOM 0 H ASP A 44 5.574 -10.044 2.782 1.00 0.00 H new ATOM 0 HA ASP A 44 3.324 -10.992 1.660 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.266 -12.385 1.948 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.177 -12.278 3.695 1.00 0.00 H new ATOM 658 N ARG A 45 2.874 -10.744 4.913 1.00 0.00 N ATOM 659 CA ARG A 45 1.862 -10.741 5.961 1.00 0.00 C ATOM 660 C ARG A 45 0.946 -9.527 5.828 1.00 0.00 C ATOM 661 O ARG A 45 -0.250 -9.605 6.107 1.00 0.00 O ATOM 662 CB ARG A 45 2.524 -10.746 7.339 1.00 0.00 C ATOM 663 CG ARG A 45 1.643 -11.326 8.435 1.00 0.00 C ATOM 664 CD ARG A 45 2.307 -11.216 9.799 1.00 0.00 C ATOM 665 NE ARG A 45 2.173 -9.878 10.367 1.00 0.00 N ATOM 666 CZ ARG A 45 2.916 -9.427 11.371 1.00 0.00 C ATOM 667 NH1 ARG A 45 3.843 -10.204 11.914 1.00 0.00 N ATOM 668 NH2 ARG A 45 2.734 -8.196 11.833 1.00 0.00 N ATOM 0 H ARG A 45 3.804 -10.462 5.224 1.00 0.00 H new ATOM 0 HA ARG A 45 1.260 -11.643 5.853 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.449 -11.320 7.286 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.797 -9.725 7.606 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.687 -10.802 8.451 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.429 -12.372 8.216 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.863 -11.944 10.478 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.364 -11.467 9.709 1.00 0.00 H new ATOM 0 HE ARG A 45 1.470 -9.255 9.971 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.986 -11.150 11.561 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.413 -9.856 12.685 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.023 -7.595 11.417 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.305 -7.851 12.604 1.00 0.00 H new ATOM 682 N LEU A 46 1.518 -8.406 5.401 1.00 0.00 N ATOM 683 CA LEU A 46 0.754 -7.174 5.233 1.00 0.00 C ATOM 684 C LEU A 46 -0.291 -7.328 4.133 1.00 0.00 C ATOM 685 O LEU A 46 -1.454 -6.969 4.314 1.00 0.00 O ATOM 686 CB LEU A 46 1.691 -6.010 4.904 1.00 0.00 C ATOM 687 CG LEU A 46 2.875 -5.813 5.852 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.774 -4.692 5.357 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.384 -5.522 7.263 1.00 0.00 C ATOM 0 H LEU A 46 2.507 -8.325 5.165 1.00 0.00 H new ATOM 0 HA LEU A 46 0.239 -6.963 6.171 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.079 -6.156 3.896 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.105 -5.091 4.890 1.00 0.00 H new ATOM 0 HG LEU A 46 3.457 -6.734 5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.611 -4.566 6.044 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.153 -4.940 4.365 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.204 -3.764 5.306 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.239 -5.384 7.925 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.779 -4.615 7.258 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.781 -6.358 7.618 1.00 0.00 H new ATOM 701 N ARG A 47 0.132 -7.865 2.993 1.00 0.00 N ATOM 702 CA ARG A 47 -0.767 -8.067 1.864 1.00 0.00 C ATOM 703 C ARG A 47 -1.933 -8.973 2.253 1.00 0.00 C ATOM 704 O ARG A 47 -3.089 -8.547 2.253 1.00 0.00 O ATOM 705 CB ARG A 47 -0.009 -8.675 0.683 1.00 0.00 C ATOM 706 CG ARG A 47 0.885 -7.682 -0.043 1.00 0.00 C ATOM 707 CD ARG A 47 1.626 -8.340 -1.197 1.00 0.00 C ATOM 708 NE ARG A 47 2.319 -9.555 -0.781 1.00 0.00 N ATOM 709 CZ ARG A 47 1.753 -10.757 -0.768 1.00 0.00 C ATOM 710 NH1 ARG A 47 0.492 -10.904 -1.147 1.00 0.00 N ATOM 711 NH2 ARG A 47 2.451 -11.815 -0.375 1.00 0.00 N ATOM 0 H ARG A 47 1.092 -8.168 2.827 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.165 -7.095 1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.600 -9.505 1.041 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.727 -9.089 -0.025 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.282 -6.856 -0.420 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.604 -7.258 0.658 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.919 -8.580 -1.992 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.347 -7.636 -1.613 1.00 0.00 H new ATOM 0 HE ARG A 47 3.292 -9.477 -0.484 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.047 -10.093 -1.450 1.00 0.00 H new ATOM 0 HH12 ARG A 47 0.061 -11.828 -1.136 1.00 0.00 H new ATOM 0 HH21 ARG A 47 3.422 -11.705 -0.083 1.00 0.00 H new ATOM 0 HH22 ARG A 47 2.016 -12.738 -0.365 1.00 0.00 H new ATOM 725 N VAL A 48 -1.622 -10.220 2.583 1.00 0.00 N ATOM 726 CA VAL A 48 -2.643 -11.186 2.974 1.00 0.00 C ATOM 727 C VAL A 48 -3.528 -10.629 4.084 1.00 0.00 C ATOM 728 O VAL A 48 -4.754 -10.648 3.983 1.00 0.00 O ATOM 729 CB VAL A 48 -2.013 -12.508 3.449 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.895 -12.242 4.444 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.074 -13.416 4.055 1.00 0.00 C ATOM 0 H VAL A 48 -0.670 -10.587 2.588 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.251 -11.380 2.090 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.583 -13.015 2.586 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.463 -13.189 4.767 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.124 -11.634 3.971 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.295 -11.712 5.308 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.611 -14.346 4.385 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.536 -12.918 4.907 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.836 -13.636 3.307 1.00 0.00 H new ATOM 741 N GLU A 49 -2.897 -10.134 5.144 1.00 0.00 N ATOM 742 CA GLU A 49 -3.626 -9.572 6.275 1.00 0.00 C ATOM 743 C GLU A 49 -4.623 -8.515 5.807 1.00 0.00 C ATOM 744 O GLU A 49 -5.834 -8.678 5.954 1.00 0.00 O ATOM 745 CB GLU A 49 -2.654 -8.962 7.286 1.00 0.00 C ATOM 746 CG GLU A 49 -1.886 -9.996 8.093 1.00 0.00 C ATOM 747 CD GLU A 49 -2.687 -10.536 9.262 1.00 0.00 C ATOM 748 OE1 GLU A 49 -3.056 -9.737 10.147 1.00 0.00 O ATOM 749 OE2 GLU A 49 -2.944 -11.758 9.292 1.00 0.00 O ATOM 0 H GLU A 49 -1.882 -10.111 5.243 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.178 -10.379 6.757 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.944 -8.326 6.757 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.209 -8.320 7.969 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.600 -10.821 7.441 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -0.964 -9.550 8.465 1.00 0.00 H new ATOM 756 N THR A 50 -4.101 -7.429 5.245 1.00 0.00 N ATOM 757 CA THR A 50 -4.943 -6.343 4.758 1.00 0.00 C ATOM 758 C THR A 50 -5.682 -6.747 3.487 1.00 0.00 C ATOM 759 O THR A 50 -6.543 -6.016 2.998 1.00 0.00 O ATOM 760 CB THR A 50 -4.116 -5.075 4.476 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.169 -5.329 3.431 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.386 -4.614 5.727 1.00 0.00 C ATOM 0 H THR A 50 -3.100 -7.278 5.116 1.00 0.00 H new ATOM 0 HA THR A 50 -5.668 -6.129 5.543 1.00 0.00 H new ATOM 0 HB THR A 50 -4.800 -4.286 4.163 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.754 -6.206 3.571 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.809 -3.717 5.502 1.00 0.00 H new ATOM 0 HG22 THR A 50 -4.111 -4.392 6.510 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.714 -5.402 6.067 1.00 0.00 H new ATOM 770 N LYS A 51 -5.342 -7.917 2.957 1.00 0.00 N ATOM 771 CA LYS A 51 -5.974 -8.421 1.745 1.00 0.00 C ATOM 772 C LYS A 51 -5.696 -7.498 0.562 1.00 0.00 C ATOM 773 O LYS A 51 -6.597 -7.175 -0.212 1.00 0.00 O ATOM 774 CB LYS A 51 -7.484 -8.560 1.951 1.00 0.00 C ATOM 775 CG LYS A 51 -7.861 -9.581 3.011 1.00 0.00 C ATOM 776 CD LYS A 51 -7.994 -10.976 2.421 1.00 0.00 C ATOM 777 CE LYS A 51 -8.341 -12.001 3.488 1.00 0.00 C ATOM 778 NZ LYS A 51 -9.813 -12.141 3.667 1.00 0.00 N ATOM 0 H LYS A 51 -4.631 -8.534 3.349 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.551 -9.402 1.527 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.895 -7.590 2.230 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.947 -8.842 1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.105 -9.588 3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.802 -9.291 3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.766 -10.975 1.651 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.060 -11.257 1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.915 -12.967 3.216 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.887 -11.708 4.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.007 -12.849 4.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.217 -11.226 3.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.244 -12.446 2.771 1.00 0.00 H new ATOM 792 N LEU A 52 -4.442 -7.079 0.426 1.00 0.00 N ATOM 793 CA LEU A 52 -4.045 -6.195 -0.663 1.00 0.00 C ATOM 794 C LEU A 52 -2.847 -6.766 -1.417 1.00 0.00 C ATOM 795 O LEU A 52 -2.141 -7.639 -0.913 1.00 0.00 O ATOM 796 CB LEU A 52 -3.704 -4.806 -0.121 1.00 0.00 C ATOM 797 CG LEU A 52 -4.806 -4.110 0.679 1.00 0.00 C ATOM 798 CD1 LEU A 52 -4.231 -2.957 1.489 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.908 -3.616 -0.248 1.00 0.00 C ATOM 0 H LEU A 52 -3.683 -7.338 1.057 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.883 -6.113 -1.355 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.821 -4.892 0.513 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.433 -4.166 -0.961 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.238 -4.833 1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.030 -2.474 2.052 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.479 -3.337 2.180 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.772 -2.233 0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.683 -3.124 0.339 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.491 -2.909 -0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.340 -4.462 -0.783 1.00 0.00 H new ATOM 811 N SER A 53 -2.625 -6.265 -2.628 1.00 0.00 N ATOM 812 CA SER A 53 -1.514 -6.725 -3.454 1.00 0.00 C ATOM 813 C SER A 53 -0.260 -5.898 -3.189 1.00 0.00 C ATOM 814 O SER A 53 -0.310 -4.875 -2.502 1.00 0.00 O ATOM 815 CB SER A 53 -1.885 -6.648 -4.936 1.00 0.00 C ATOM 816 OG SER A 53 -3.029 -7.437 -5.217 1.00 0.00 O ATOM 0 H SER A 53 -3.199 -5.541 -3.059 1.00 0.00 H new ATOM 0 HA SER A 53 -1.306 -7.763 -3.192 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.077 -5.611 -5.213 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.046 -6.989 -5.542 1.00 0.00 H new ATOM 0 HG SER A 53 -3.247 -7.370 -6.170 1.00 0.00 H new ATOM 822 N ARG A 54 0.864 -6.345 -3.737 1.00 0.00 N ATOM 823 CA ARG A 54 2.132 -5.647 -3.560 1.00 0.00 C ATOM 824 C ARG A 54 1.998 -4.174 -3.934 1.00 0.00 C ATOM 825 O ARG A 54 2.441 -3.293 -3.195 1.00 0.00 O ATOM 826 CB ARG A 54 3.223 -6.302 -4.409 1.00 0.00 C ATOM 827 CG ARG A 54 3.891 -7.487 -3.733 1.00 0.00 C ATOM 828 CD ARG A 54 4.755 -7.046 -2.562 1.00 0.00 C ATOM 829 NE ARG A 54 5.400 -8.177 -1.900 1.00 0.00 N ATOM 830 CZ ARG A 54 6.383 -8.884 -2.446 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.832 -8.579 -3.655 1.00 0.00 N ATOM 832 NH2 ARG A 54 6.919 -9.899 -1.780 1.00 0.00 N ATOM 0 H ARG A 54 0.923 -7.188 -4.308 1.00 0.00 H new ATOM 0 HA ARG A 54 2.411 -5.714 -2.508 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.789 -6.631 -5.353 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.981 -5.557 -4.649 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.130 -8.184 -3.383 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.504 -8.023 -4.458 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.516 -6.351 -2.915 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.140 -6.507 -1.841 1.00 0.00 H new ATOM 0 HE ARG A 54 5.078 -8.438 -0.968 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.423 -7.799 -4.169 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.587 -9.124 -4.071 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.576 -10.136 -0.849 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.674 -10.442 -2.199 1.00 0.00 H new ATOM 846 N ARG A 55 1.385 -3.913 -5.084 1.00 0.00 N ATOM 847 CA ARG A 55 1.196 -2.547 -5.556 1.00 0.00 C ATOM 848 C ARG A 55 0.382 -1.733 -4.554 1.00 0.00 C ATOM 849 O ARG A 55 0.842 -0.709 -4.053 1.00 0.00 O ATOM 850 CB ARG A 55 0.497 -2.548 -6.918 1.00 0.00 C ATOM 851 CG ARG A 55 1.246 -3.325 -7.986 1.00 0.00 C ATOM 852 CD ARG A 55 0.295 -3.920 -9.013 1.00 0.00 C ATOM 853 NE ARG A 55 1.001 -4.690 -10.032 1.00 0.00 N ATOM 854 CZ ARG A 55 1.626 -4.140 -11.067 1.00 0.00 C ATOM 855 NH1 ARG A 55 1.632 -2.822 -11.218 1.00 0.00 N ATOM 856 NH2 ARG A 55 2.248 -4.907 -11.953 1.00 0.00 N ATOM 0 H ARG A 55 1.011 -4.630 -5.706 1.00 0.00 H new ATOM 0 HA ARG A 55 2.178 -2.085 -5.660 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -0.501 -2.972 -6.805 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.369 -1.518 -7.252 1.00 0.00 H new ATOM 0 HG2 ARG A 55 1.957 -2.666 -8.485 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.824 -4.122 -7.519 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -0.427 -4.562 -8.509 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.270 -3.119 -9.490 1.00 0.00 H new ATOM 0 HE ARG A 55 1.015 -5.706 -9.945 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.156 -2.229 -10.538 1.00 0.00 H new ATOM 0 HH12 ARG A 55 2.113 -2.402 -12.014 1.00 0.00 H new ATOM 0 HH21 ARG A 55 2.247 -5.921 -11.840 1.00 0.00 H new ATOM 0 HH22 ARG A 55 2.727 -4.483 -12.747 1.00 0.00 H new ATOM 870 N GLU A 56 -0.831 -2.198 -4.269 1.00 0.00 N ATOM 871 CA GLU A 56 -1.709 -1.512 -3.329 1.00 0.00 C ATOM 872 C GLU A 56 -0.909 -0.914 -2.175 1.00 0.00 C ATOM 873 O GLU A 56 -1.026 0.276 -1.875 1.00 0.00 O ATOM 874 CB GLU A 56 -2.764 -2.479 -2.784 1.00 0.00 C ATOM 875 CG GLU A 56 -3.803 -2.888 -3.816 1.00 0.00 C ATOM 876 CD GLU A 56 -4.711 -1.742 -4.215 1.00 0.00 C ATOM 877 OE1 GLU A 56 -5.414 -1.206 -3.333 1.00 0.00 O ATOM 878 OE2 GLU A 56 -4.721 -1.382 -5.411 1.00 0.00 O ATOM 0 H GLU A 56 -1.227 -3.046 -4.675 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.208 -0.702 -3.862 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.266 -3.373 -2.407 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.268 -2.014 -1.937 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.298 -3.272 -4.702 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.407 -3.702 -3.415 1.00 0.00 H new ATOM 885 N ILE A 57 -0.097 -1.746 -1.532 1.00 0.00 N ATOM 886 CA ILE A 57 0.722 -1.299 -0.411 1.00 0.00 C ATOM 887 C ILE A 57 1.848 -0.388 -0.884 1.00 0.00 C ATOM 888 O ILE A 57 2.028 0.715 -0.367 1.00 0.00 O ATOM 889 CB ILE A 57 1.328 -2.491 0.354 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.217 -3.391 0.899 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.218 -1.997 1.484 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.697 -4.771 1.290 1.00 0.00 C ATOM 0 H ILE A 57 0.012 -2.732 -1.767 1.00 0.00 H new ATOM 0 HA ILE A 57 0.065 -0.744 0.259 1.00 0.00 H new ATOM 0 HB ILE A 57 1.939 -3.074 -0.335 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.234 -2.912 1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.565 -3.487 0.146 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.639 -2.851 2.015 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.026 -1.391 1.073 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.628 -1.395 2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.142 -5.355 1.668 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.122 -5.269 0.419 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.458 -4.685 2.066 1.00 0.00 H new ATOM 904 N ASP A 58 2.605 -0.855 -1.872 1.00 0.00 N ATOM 905 CA ASP A 58 3.714 -0.080 -2.418 1.00 0.00 C ATOM 906 C ASP A 58 3.353 1.399 -2.504 1.00 0.00 C ATOM 907 O ASP A 58 4.154 2.265 -2.152 1.00 0.00 O ATOM 908 CB ASP A 58 4.099 -0.606 -3.800 1.00 0.00 C ATOM 909 CG ASP A 58 5.289 0.127 -4.388 1.00 0.00 C ATOM 910 OD1 ASP A 58 5.097 1.245 -4.912 1.00 0.00 O ATOM 911 OD2 ASP A 58 6.411 -0.418 -4.325 1.00 0.00 O ATOM 0 H ASP A 58 2.471 -1.766 -2.311 1.00 0.00 H new ATOM 0 HA ASP A 58 4.566 -0.188 -1.747 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.329 -1.669 -3.730 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.247 -0.508 -4.473 1.00 0.00 H new ATOM 916 N SER A 59 2.142 1.682 -2.976 1.00 0.00 N ATOM 917 CA SER A 59 1.677 3.056 -3.114 1.00 0.00 C ATOM 918 C SER A 59 1.565 3.731 -1.750 1.00 0.00 C ATOM 919 O SER A 59 2.131 4.802 -1.527 1.00 0.00 O ATOM 920 CB SER A 59 0.323 3.091 -3.825 1.00 0.00 C ATOM 921 OG SER A 59 0.017 4.398 -4.277 1.00 0.00 O ATOM 0 H SER A 59 1.466 0.977 -3.269 1.00 0.00 H new ATOM 0 HA SER A 59 2.407 3.601 -3.712 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.335 2.404 -4.671 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.457 2.746 -3.146 1.00 0.00 H new ATOM 0 HG SER A 59 -0.852 4.393 -4.729 1.00 0.00 H new ATOM 927 N TRP A 60 0.829 3.098 -0.844 1.00 0.00 N ATOM 928 CA TRP A 60 0.642 3.636 0.499 1.00 0.00 C ATOM 929 C TRP A 60 1.984 3.913 1.167 1.00 0.00 C ATOM 930 O TRP A 60 2.188 4.973 1.759 1.00 0.00 O ATOM 931 CB TRP A 60 -0.176 2.665 1.351 1.00 0.00 C ATOM 932 CG TRP A 60 -0.632 3.252 2.652 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.789 3.942 2.879 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.061 3.205 3.904 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.857 4.326 4.196 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.734 3.885 4.847 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.275 2.652 4.321 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.353 4.027 6.178 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.652 2.795 5.643 1.00 0.00 C ATOM 940 CH2 TRP A 60 0.840 3.476 6.559 1.00 0.00 C ATOM 0 H TRP A 60 0.352 2.212 -1.014 1.00 0.00 H new ATOM 0 HA TRP A 60 0.100 4.578 0.413 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -1.047 2.340 0.782 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.423 1.777 1.552 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.540 4.154 2.132 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.619 4.854 4.621 1.00 0.00 H new ATOM 0 HE3 TRP A 60 1.907 2.123 3.623 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.977 4.553 6.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.589 2.374 5.976 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.162 3.568 7.586 1.00 0.00 H new ATOM 951 N PHE A 61 2.897 2.952 1.070 1.00 0.00 N ATOM 952 CA PHE A 61 4.221 3.092 1.667 1.00 0.00 C ATOM 953 C PHE A 61 5.019 4.189 0.968 1.00 0.00 C ATOM 954 O PHE A 61 5.475 5.140 1.603 1.00 0.00 O ATOM 955 CB PHE A 61 4.980 1.766 1.591 1.00 0.00 C ATOM 956 CG PHE A 61 4.687 0.841 2.736 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.394 0.411 2.984 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.705 0.400 3.567 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.120 -0.440 4.038 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.438 -0.452 4.621 1.00 0.00 C ATOM 961 CZ PHE A 61 4.144 -0.872 4.859 1.00 0.00 C ATOM 0 H PHE A 61 2.745 2.068 0.584 1.00 0.00 H new ATOM 0 HA PHE A 61 4.094 3.370 2.713 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.728 1.265 0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.050 1.970 1.564 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.589 0.745 2.346 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.719 0.726 3.388 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.107 -0.767 4.220 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.241 -0.790 5.259 1.00 0.00 H new ATOM 0 HZ PHE A 61 3.933 -1.536 5.684 1.00 0.00 H new ATOM 971 N SER A 62 5.183 4.049 -0.343 1.00 0.00 N ATOM 972 CA SER A 62 5.930 5.025 -1.128 1.00 0.00 C ATOM 973 C SER A 62 5.586 6.448 -0.696 1.00 0.00 C ATOM 974 O SER A 62 6.472 7.267 -0.457 1.00 0.00 O ATOM 975 CB SER A 62 5.632 4.848 -2.619 1.00 0.00 C ATOM 976 OG SER A 62 6.511 5.628 -3.411 1.00 0.00 O ATOM 0 H SER A 62 4.809 3.270 -0.884 1.00 0.00 H new ATOM 0 HA SER A 62 6.993 4.857 -0.954 1.00 0.00 H new ATOM 0 HB2 SER A 62 5.729 3.797 -2.890 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.601 5.136 -2.824 1.00 0.00 H new ATOM 0 HG SER A 62 6.301 5.496 -4.359 1.00 0.00 H new ATOM 982 N GLU A 63 4.291 6.733 -0.598 1.00 0.00 N ATOM 983 CA GLU A 63 3.830 8.057 -0.196 1.00 0.00 C ATOM 984 C GLU A 63 4.146 8.319 1.273 1.00 0.00 C ATOM 985 O GLU A 63 4.753 9.335 1.617 1.00 0.00 O ATOM 986 CB GLU A 63 2.324 8.192 -0.437 1.00 0.00 C ATOM 987 CG GLU A 63 1.974 8.739 -1.810 1.00 0.00 C ATOM 988 CD GLU A 63 0.674 9.521 -1.814 1.00 0.00 C ATOM 989 OE1 GLU A 63 -0.395 8.892 -1.669 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.727 10.760 -1.959 1.00 0.00 O ATOM 0 H GLU A 63 3.544 6.066 -0.791 1.00 0.00 H new ATOM 0 HA GLU A 63 4.355 8.796 -0.801 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.856 7.215 -0.314 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.900 8.847 0.324 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.782 9.383 -2.157 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.899 7.913 -2.517 1.00 0.00 H new ATOM 997 N ARG A 64 3.729 7.399 2.137 1.00 0.00 N ATOM 998 CA ARG A 64 3.966 7.530 3.569 1.00 0.00 C ATOM 999 C ARG A 64 5.331 8.158 3.838 1.00 0.00 C ATOM 1000 O ARG A 64 5.443 9.118 4.600 1.00 0.00 O ATOM 1001 CB ARG A 64 3.877 6.164 4.250 1.00 0.00 C ATOM 1002 CG ARG A 64 3.680 6.245 5.755 1.00 0.00 C ATOM 1003 CD ARG A 64 2.323 6.835 6.108 1.00 0.00 C ATOM 1004 NE ARG A 64 2.080 6.826 7.549 1.00 0.00 N ATOM 1005 CZ ARG A 64 2.501 7.780 8.371 1.00 0.00 C ATOM 1006 NH1 ARG A 64 3.181 8.814 7.896 1.00 0.00 N ATOM 1007 NH2 ARG A 64 2.240 7.701 9.669 1.00 0.00 N ATOM 0 H ARG A 64 3.225 6.554 1.869 1.00 0.00 H new ATOM 0 HA ARG A 64 3.197 8.183 3.981 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.050 5.603 3.814 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.788 5.603 4.041 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.769 5.249 6.189 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.469 6.856 6.194 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.265 7.858 5.737 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.539 6.269 5.605 1.00 0.00 H new ATOM 0 HE ARG A 64 1.558 6.044 7.945 1.00 0.00 H new ATOM 0 HH11 ARG A 64 3.381 8.878 6.898 1.00 0.00 H new ATOM 0 HH12 ARG A 64 3.504 9.546 8.529 1.00 0.00 H new ATOM 0 HH21 ARG A 64 1.716 6.907 10.036 1.00 0.00 H new ATOM 0 HH22 ARG A 64 2.564 8.434 10.300 1.00 0.00 H new ATOM 1021 N ARG A 65 6.364 7.607 3.211 1.00 0.00 N ATOM 1022 CA ARG A 65 7.720 8.110 3.384 1.00 0.00 C ATOM 1023 C ARG A 65 7.728 9.634 3.469 1.00 0.00 C ATOM 1024 O ARG A 65 8.367 10.215 4.347 1.00 0.00 O ATOM 1025 CB ARG A 65 8.611 7.649 2.228 1.00 0.00 C ATOM 1026 CG ARG A 65 9.011 6.185 2.315 1.00 0.00 C ATOM 1027 CD ARG A 65 10.172 5.870 1.385 1.00 0.00 C ATOM 1028 NE ARG A 65 9.786 5.951 -0.021 1.00 0.00 N ATOM 1029 CZ ARG A 65 10.651 6.143 -1.010 1.00 0.00 C ATOM 1030 NH1 ARG A 65 11.945 6.273 -0.750 1.00 0.00 N ATOM 1031 NH2 ARG A 65 10.222 6.205 -2.266 1.00 0.00 N ATOM 0 H ARG A 65 6.287 6.811 2.578 1.00 0.00 H new ATOM 0 HA ARG A 65 8.112 7.708 4.318 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.088 7.819 1.287 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.512 8.263 2.207 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.289 5.943 3.341 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.157 5.557 2.059 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.989 6.566 1.577 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.548 4.870 1.600 1.00 0.00 H new ATOM 0 HE ARG A 65 8.798 5.855 -0.256 1.00 0.00 H new ATOM 0 HH11 ARG A 65 12.279 6.226 0.213 1.00 0.00 H new ATOM 0 HH12 ARG A 65 12.606 6.420 -1.513 1.00 0.00 H new ATOM 0 HH21 ARG A 65 9.228 6.105 -2.471 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.887 6.353 -3.025 1.00 0.00 H new