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 -72:sc= 1.2 USER MOD Set 1.2: A 24 GLN : amide:sc= 0.687 X(o=1.9,f=2.2) USER MOD Single : A 22 GLN : amide:sc= -1.34 K(o=-1.3,f=-3.8!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 77:sc= -1.53! USER MOD Single : A 34 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.557) USER MOD Single : A 35 SER OG : rot 34:sc= 0.749 USER MOD Single : A 36 SER OG : rot 90:sc= 0.597 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0672 USER MOD Single : A 40 GLN : amide:sc= -0.658 X(o=-0.66,f=-0.21) USER MOD Single : A 50 THR OG1 : rot -88:sc= 0.605 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 -9.624 0.613 4.687 1.00 0.00 N ATOM 286 CA THR A 21 -10.337 0.741 5.952 1.00 0.00 C ATOM 287 C THR A 21 -9.368 0.921 7.114 1.00 0.00 C ATOM 288 O THR A 21 -8.162 0.731 6.961 1.00 0.00 O ATOM 289 CB THR A 21 -11.225 -0.487 6.224 1.00 0.00 C ATOM 290 OG1 THR A 21 -10.460 -1.689 6.074 1.00 0.00 O ATOM 291 CG2 THR A 21 -12.415 -0.516 5.276 1.00 0.00 C ATOM 0 HA THR A 21 -10.969 1.625 5.870 1.00 0.00 H new ATOM 0 HB THR A 21 -11.597 -0.419 7.246 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.275 -1.843 5.124 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.027 -1.393 5.488 1.00 0.00 H new ATOM 0 HG22 THR A 21 -13.012 0.386 5.414 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.059 -0.562 4.247 1.00 0.00 H new ATOM 299 N GLN A 22 -9.903 1.286 8.275 1.00 0.00 N ATOM 300 CA GLN A 22 -9.082 1.490 9.462 1.00 0.00 C ATOM 301 C GLN A 22 -8.222 0.264 9.748 1.00 0.00 C ATOM 302 O GLN A 22 -7.009 0.372 9.925 1.00 0.00 O ATOM 303 CB GLN A 22 -9.967 1.800 10.672 1.00 0.00 C ATOM 304 CG GLN A 22 -10.443 3.242 10.724 1.00 0.00 C ATOM 305 CD GLN A 22 -11.441 3.566 9.630 1.00 0.00 C ATOM 306 OE1 GLN A 22 -11.096 3.599 8.448 1.00 0.00 O ATOM 307 NE2 GLN A 22 -12.688 3.808 10.018 1.00 0.00 N ATOM 0 H GLN A 22 -10.900 1.446 8.418 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.422 2.337 9.275 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.834 1.140 10.656 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.413 1.576 11.584 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.898 3.436 11.695 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.584 3.908 10.636 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.931 3.770 11.008 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.403 4.032 9.326 1.00 0.00 H new ATOM 316 N GLY A 23 -8.858 -0.903 9.789 1.00 0.00 N ATOM 317 CA GLY A 23 -8.133 -2.133 10.054 1.00 0.00 C ATOM 318 C GLY A 23 -6.919 -2.295 9.161 1.00 0.00 C ATOM 319 O GLY A 23 -5.798 -2.432 9.648 1.00 0.00 O ATOM 0 H GLY A 23 -9.861 -1.019 9.644 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.817 -2.147 11.097 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.801 -2.983 9.911 1.00 0.00 H new ATOM 323 N GLN A 24 -7.144 -2.280 7.851 1.00 0.00 N ATOM 324 CA GLN A 24 -6.059 -2.429 6.888 1.00 0.00 C ATOM 325 C GLN A 24 -4.929 -1.450 7.188 1.00 0.00 C ATOM 326 O GLN A 24 -3.797 -1.855 7.453 1.00 0.00 O ATOM 327 CB GLN A 24 -6.578 -2.210 5.466 1.00 0.00 C ATOM 328 CG GLN A 24 -7.655 -3.199 5.052 1.00 0.00 C ATOM 329 CD GLN A 24 -8.287 -2.850 3.719 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.399 -2.326 3.665 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.578 -3.141 2.635 1.00 0.00 N ATOM 0 H GLN A 24 -8.067 -2.166 7.432 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.668 -3.443 6.971 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.975 -1.198 5.385 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.743 -2.282 4.769 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.223 -4.198 4.994 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.428 -3.230 5.819 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.660 -3.575 2.728 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.951 -2.930 1.710 1.00 0.00 H new ATOM 340 N VAL A 25 -5.243 -0.159 7.140 1.00 0.00 N ATOM 341 CA VAL A 25 -4.254 0.879 7.406 1.00 0.00 C ATOM 342 C VAL A 25 -3.493 0.594 8.696 1.00 0.00 C ATOM 343 O VAL A 25 -2.269 0.719 8.749 1.00 0.00 O ATOM 344 CB VAL A 25 -4.911 2.268 7.507 1.00 0.00 C ATOM 345 CG1 VAL A 25 -3.870 3.329 7.830 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.645 2.604 6.217 1.00 0.00 C ATOM 0 H VAL A 25 -6.175 0.193 6.919 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.558 0.875 6.568 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.639 2.249 8.318 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.353 4.304 7.897 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.394 3.093 8.782 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.117 3.351 7.043 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.104 3.589 6.305 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.939 2.606 5.387 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.419 1.859 6.034 1.00 0.00 H new ATOM 356 N LYS A 26 -4.225 0.211 9.737 1.00 0.00 N ATOM 357 CA LYS A 26 -3.620 -0.093 11.028 1.00 0.00 C ATOM 358 C LYS A 26 -2.514 -1.135 10.878 1.00 0.00 C ATOM 359 O LYS A 26 -1.447 -1.011 11.481 1.00 0.00 O ATOM 360 CB LYS A 26 -4.682 -0.600 12.006 1.00 0.00 C ATOM 361 CG LYS A 26 -4.165 -0.795 13.420 1.00 0.00 C ATOM 362 CD LYS A 26 -5.300 -0.849 14.428 1.00 0.00 C ATOM 363 CE LYS A 26 -4.796 -1.208 15.818 1.00 0.00 C ATOM 364 NZ LYS A 26 -4.161 -0.043 16.495 1.00 0.00 N ATOM 0 H LYS A 26 -5.239 0.104 9.711 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.182 0.824 11.421 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.512 0.107 12.026 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.078 -1.547 11.640 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.587 -1.717 13.473 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.488 0.020 13.676 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.805 0.117 14.461 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.038 -1.584 14.107 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.627 -1.571 16.423 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.075 -2.022 15.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.831 -0.328 17.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.353 0.288 15.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.856 0.725 16.589 1.00 0.00 H new ATOM 378 N ILE A 27 -2.777 -2.159 10.073 1.00 0.00 N ATOM 379 CA ILE A 27 -1.803 -3.219 9.845 1.00 0.00 C ATOM 380 C ILE A 27 -0.537 -2.670 9.195 1.00 0.00 C ATOM 381 O ILE A 27 0.576 -3.064 9.548 1.00 0.00 O ATOM 382 CB ILE A 27 -2.383 -4.333 8.953 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.641 -4.923 9.591 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.341 -5.417 8.716 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.464 -5.763 8.640 1.00 0.00 C ATOM 0 H ILE A 27 -3.656 -2.277 9.568 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.556 -3.637 10.821 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.656 -3.903 7.989 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.352 -5.534 10.446 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.259 -4.111 9.974 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.765 -6.197 8.084 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.471 -4.984 8.223 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.040 -5.847 9.671 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.340 -6.149 9.161 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.783 -5.151 7.797 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.862 -6.596 8.276 1.00 0.00 H new ATOM 397 N LEU A 28 -0.712 -1.760 8.244 1.00 0.00 N ATOM 398 CA LEU A 28 0.417 -1.154 7.545 1.00 0.00 C ATOM 399 C LEU A 28 1.176 -0.201 8.462 1.00 0.00 C ATOM 400 O LEU A 28 2.371 -0.372 8.699 1.00 0.00 O ATOM 401 CB LEU A 28 -0.069 -0.408 6.303 1.00 0.00 C ATOM 402 CG LEU A 28 -0.879 -1.229 5.299 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.406 -0.341 4.183 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.035 -2.361 4.730 1.00 0.00 C ATOM 0 H LEU A 28 -1.626 -1.425 7.938 1.00 0.00 H new ATOM 0 HA LEU A 28 1.095 -1.951 7.240 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.678 0.436 6.626 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.799 0.004 5.788 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.731 -1.665 5.820 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.980 -0.944 3.479 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.047 0.432 4.606 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.569 0.126 3.663 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.628 -2.934 4.018 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.837 -1.946 4.225 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.291 -3.014 5.539 1.00 0.00 H new ATOM 416 N GLU A 29 0.473 0.804 8.975 1.00 0.00 N ATOM 417 CA GLU A 29 1.081 1.784 9.867 1.00 0.00 C ATOM 418 C GLU A 29 1.983 1.102 10.892 1.00 0.00 C ATOM 419 O GLU A 29 3.134 1.493 11.081 1.00 0.00 O ATOM 420 CB GLU A 29 0.000 2.597 10.582 1.00 0.00 C ATOM 421 CG GLU A 29 -0.450 3.824 9.809 1.00 0.00 C ATOM 422 CD GLU A 29 -1.125 4.856 10.693 1.00 0.00 C ATOM 423 OE1 GLU A 29 -1.679 4.468 11.741 1.00 0.00 O ATOM 424 OE2 GLU A 29 -1.095 6.052 10.335 1.00 0.00 O ATOM 0 H GLU A 29 -0.517 0.961 8.788 1.00 0.00 H new ATOM 0 HA GLU A 29 1.691 2.457 9.264 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.863 1.957 10.765 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.377 2.910 11.556 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.413 4.278 9.321 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.139 3.520 9.021 1.00 0.00 H new ATOM 431 N ASP A 30 1.448 0.080 11.552 1.00 0.00 N ATOM 432 CA ASP A 30 2.203 -0.659 12.558 1.00 0.00 C ATOM 433 C ASP A 30 3.566 -1.077 12.016 1.00 0.00 C ATOM 434 O ASP A 30 4.582 -0.957 12.702 1.00 0.00 O ATOM 435 CB ASP A 30 1.420 -1.890 13.011 1.00 0.00 C ATOM 436 CG ASP A 30 2.078 -2.599 14.180 1.00 0.00 C ATOM 437 OD1 ASP A 30 3.154 -3.201 13.979 1.00 0.00 O ATOM 438 OD2 ASP A 30 1.519 -2.549 15.294 1.00 0.00 O ATOM 0 H ASP A 30 0.495 -0.255 11.409 1.00 0.00 H new ATOM 0 HA ASP A 30 2.359 -0.003 13.414 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.410 -1.591 13.293 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.325 -2.584 12.176 1.00 0.00 H new ATOM 443 N SER A 31 3.580 -1.571 10.783 1.00 0.00 N ATOM 444 CA SER A 31 4.818 -2.011 10.150 1.00 0.00 C ATOM 445 C SER A 31 5.664 -0.818 9.721 1.00 0.00 C ATOM 446 O SER A 31 6.826 -0.691 10.116 1.00 0.00 O ATOM 447 CB SER A 31 4.510 -2.894 8.939 1.00 0.00 C ATOM 448 OG SER A 31 4.313 -4.243 9.327 1.00 0.00 O ATOM 0 H SER A 31 2.748 -1.677 10.202 1.00 0.00 H new ATOM 0 HA SER A 31 5.384 -2.590 10.880 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.618 -2.524 8.433 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.330 -2.834 8.224 1.00 0.00 H new ATOM 0 HG SER A 31 3.422 -4.343 9.724 1.00 0.00 H new ATOM 454 N PHE A 32 5.077 0.056 8.910 1.00 0.00 N ATOM 455 CA PHE A 32 5.778 1.240 8.426 1.00 0.00 C ATOM 456 C PHE A 32 6.383 2.026 9.586 1.00 0.00 C ATOM 457 O PHE A 32 7.603 2.170 9.682 1.00 0.00 O ATOM 458 CB PHE A 32 4.822 2.136 7.635 1.00 0.00 C ATOM 459 CG PHE A 32 5.512 3.245 6.895 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.020 3.036 5.623 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.656 4.497 7.472 1.00 0.00 C ATOM 462 CE1 PHE A 32 6.657 4.055 4.939 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.292 5.519 6.793 1.00 0.00 C ATOM 464 CZ PHE A 32 6.794 5.297 5.526 1.00 0.00 C ATOM 0 H PHE A 32 4.118 -0.033 8.574 1.00 0.00 H new ATOM 0 HA PHE A 32 6.585 0.911 7.771 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.269 1.524 6.922 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.091 2.567 8.319 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.917 2.066 5.160 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.267 4.676 8.463 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.047 3.880 3.947 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.396 6.491 7.253 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.293 6.094 4.995 1.00 0.00 H new ATOM 474 N LEU A 33 5.525 2.532 10.464 1.00 0.00 N ATOM 475 CA LEU A 33 5.974 3.303 11.616 1.00 0.00 C ATOM 476 C LEU A 33 7.282 2.745 12.170 1.00 0.00 C ATOM 477 O LEU A 33 8.179 3.495 12.551 1.00 0.00 O ATOM 478 CB LEU A 33 4.902 3.299 12.707 1.00 0.00 C ATOM 479 CG LEU A 33 3.680 4.183 12.451 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.566 3.851 13.432 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.057 5.654 12.547 1.00 0.00 C ATOM 0 H LEU A 33 4.513 2.422 10.400 1.00 0.00 H new ATOM 0 HA LEU A 33 6.148 4.328 11.290 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.560 2.274 12.849 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.363 3.614 13.643 1.00 0.00 H new ATOM 0 HG LEU A 33 3.318 3.986 11.442 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.705 4.490 13.235 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.277 2.806 13.315 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.916 4.019 14.451 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.176 6.268 12.362 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.445 5.866 13.543 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.821 5.883 11.804 1.00 0.00 H new ATOM 493 N LYS A 34 7.381 1.420 12.211 1.00 0.00 N ATOM 494 CA LYS A 34 8.579 0.757 12.715 1.00 0.00 C ATOM 495 C LYS A 34 9.695 0.788 11.675 1.00 0.00 C ATOM 496 O LYS A 34 10.778 1.317 11.928 1.00 0.00 O ATOM 497 CB LYS A 34 8.264 -0.690 13.098 1.00 0.00 C ATOM 498 CG LYS A 34 7.462 -0.818 14.381 1.00 0.00 C ATOM 499 CD LYS A 34 6.732 -2.150 14.452 1.00 0.00 C ATOM 500 CE LYS A 34 7.630 -3.249 15.000 1.00 0.00 C ATOM 501 NZ LYS A 34 8.474 -3.856 13.933 1.00 0.00 N ATOM 0 H LYS A 34 6.646 0.784 11.901 1.00 0.00 H new ATOM 0 HA LYS A 34 8.916 1.295 13.601 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.711 -1.160 12.285 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.199 -1.240 13.207 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.128 -0.721 15.239 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.741 -0.003 14.443 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.850 -2.050 15.085 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.381 -2.427 13.458 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.270 -2.840 15.781 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.017 -4.022 15.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.710 -4.835 14.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.952 -3.852 13.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.350 -3.305 13.828 1.00 0.00 H new ATOM 515 N SER A 35 9.424 0.219 10.505 1.00 0.00 N ATOM 516 CA SER A 35 10.405 0.179 9.428 1.00 0.00 C ATOM 517 C SER A 35 9.768 0.561 8.097 1.00 0.00 C ATOM 518 O SER A 35 8.896 -0.145 7.587 1.00 0.00 O ATOM 519 CB SER A 35 11.027 -1.215 9.327 1.00 0.00 C ATOM 520 OG SER A 35 10.058 -2.180 8.953 1.00 0.00 O ATOM 0 H SER A 35 8.532 -0.221 10.279 1.00 0.00 H new ATOM 0 HA SER A 35 11.187 0.903 9.657 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.835 -1.204 8.596 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.468 -1.490 10.285 1.00 0.00 H new ATOM 0 HG SER A 35 9.409 -1.772 8.342 1.00 0.00 H new ATOM 526 N SER A 36 10.207 1.683 7.537 1.00 0.00 N ATOM 527 CA SER A 36 9.677 2.163 6.265 1.00 0.00 C ATOM 528 C SER A 36 9.790 1.087 5.190 1.00 0.00 C ATOM 529 O SER A 36 8.857 0.866 4.417 1.00 0.00 O ATOM 530 CB SER A 36 10.422 3.424 5.822 1.00 0.00 C ATOM 531 OG SER A 36 11.796 3.155 5.603 1.00 0.00 O ATOM 0 H SER A 36 10.929 2.278 7.944 1.00 0.00 H new ATOM 0 HA SER A 36 8.623 2.403 6.405 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.974 3.812 4.907 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.317 4.198 6.582 1.00 0.00 H new ATOM 0 HG SER A 36 11.933 2.892 4.669 1.00 0.00 H new ATOM 537 N PHE A 37 10.938 0.420 5.146 1.00 0.00 N ATOM 538 CA PHE A 37 11.175 -0.631 4.164 1.00 0.00 C ATOM 539 C PHE A 37 10.939 -2.009 4.777 1.00 0.00 C ATOM 540 O PHE A 37 11.773 -2.542 5.510 1.00 0.00 O ATOM 541 CB PHE A 37 12.602 -0.541 3.621 1.00 0.00 C ATOM 542 CG PHE A 37 13.063 0.868 3.380 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.325 1.726 2.580 1.00 0.00 C ATOM 544 CD2 PHE A 37 14.234 1.336 3.954 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.746 3.024 2.357 1.00 0.00 C ATOM 546 CE2 PHE A 37 14.660 2.632 3.735 1.00 0.00 C ATOM 547 CZ PHE A 37 13.915 3.477 2.935 1.00 0.00 C ATOM 0 H PHE A 37 11.719 0.589 5.780 1.00 0.00 H new ATOM 0 HA PHE A 37 10.472 -0.491 3.342 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.281 -1.022 4.325 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.663 -1.100 2.687 1.00 0.00 H new ATOM 0 HD1 PHE A 37 11.410 1.376 2.125 1.00 0.00 H new ATOM 0 HD2 PHE A 37 14.821 0.680 4.580 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.161 3.682 1.732 1.00 0.00 H new ATOM 0 HE2 PHE A 37 15.575 2.984 4.189 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.247 4.490 2.762 1.00 0.00 H new ATOM 557 N PRO A 38 9.775 -2.602 4.472 1.00 0.00 N ATOM 558 CA PRO A 38 9.402 -3.924 4.981 1.00 0.00 C ATOM 559 C PRO A 38 10.242 -5.040 4.369 1.00 0.00 C ATOM 560 O PRO A 38 11.076 -4.797 3.496 1.00 0.00 O ATOM 561 CB PRO A 38 7.936 -4.066 4.561 1.00 0.00 C ATOM 562 CG PRO A 38 7.796 -3.177 3.372 1.00 0.00 C ATOM 563 CD PRO A 38 8.734 -2.025 3.604 1.00 0.00 C ATOM 0 HA PRO A 38 9.561 -4.006 6.056 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.693 -5.099 4.314 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.263 -3.764 5.363 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.050 -3.709 2.455 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.769 -2.828 3.264 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.152 -1.652 2.669 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.230 -1.187 4.084 1.00 0.00 H new ATOM 571 N THR A 39 10.018 -6.266 4.831 1.00 0.00 N ATOM 572 CA THR A 39 10.754 -7.419 4.330 1.00 0.00 C ATOM 573 C THR A 39 9.813 -8.445 3.708 1.00 0.00 C ATOM 574 O THR A 39 8.610 -8.436 3.970 1.00 0.00 O ATOM 575 CB THR A 39 11.565 -8.097 5.449 1.00 0.00 C ATOM 576 OG1 THR A 39 12.385 -9.136 4.900 1.00 0.00 O ATOM 577 CG2 THR A 39 10.644 -8.676 6.512 1.00 0.00 C ATOM 0 H THR A 39 9.331 -6.486 5.553 1.00 0.00 H new ATOM 0 HA THR A 39 11.439 -7.049 3.567 1.00 0.00 H new ATOM 0 HB THR A 39 12.200 -7.343 5.915 1.00 0.00 H new ATOM 0 HG1 THR A 39 12.899 -9.561 5.618 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.241 -9.150 7.292 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.045 -7.877 6.949 1.00 0.00 H new ATOM 0 HG23 THR A 39 9.986 -9.417 6.059 1.00 0.00 H new ATOM 585 N GLN A 40 10.369 -9.328 2.885 1.00 0.00 N ATOM 586 CA GLN A 40 9.579 -10.360 2.226 1.00 0.00 C ATOM 587 C GLN A 40 8.633 -11.036 3.214 1.00 0.00 C ATOM 588 O GLN A 40 7.484 -11.329 2.887 1.00 0.00 O ATOM 589 CB GLN A 40 10.494 -11.404 1.585 1.00 0.00 C ATOM 590 CG GLN A 40 11.370 -10.843 0.474 1.00 0.00 C ATOM 591 CD GLN A 40 10.562 -10.266 -0.671 1.00 0.00 C ATOM 592 OE1 GLN A 40 10.315 -10.939 -1.672 1.00 0.00 O ATOM 593 NE2 GLN A 40 10.144 -9.013 -0.530 1.00 0.00 N ATOM 0 H GLN A 40 11.363 -9.349 2.659 1.00 0.00 H new ATOM 0 HA GLN A 40 8.984 -9.882 1.448 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.131 -11.839 2.355 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.884 -12.212 1.183 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.018 -10.068 0.884 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.019 -11.632 0.094 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.372 -8.492 0.317 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.595 -8.572 -1.268 1.00 0.00 H new ATOM 602 N ALA A 41 9.126 -11.281 4.424 1.00 0.00 N ATOM 603 CA ALA A 41 8.326 -11.920 5.461 1.00 0.00 C ATOM 604 C ALA A 41 7.180 -11.016 5.905 1.00 0.00 C ATOM 605 O ALA A 41 6.033 -11.452 5.993 1.00 0.00 O ATOM 606 CB ALA A 41 9.199 -12.291 6.649 1.00 0.00 C ATOM 0 H ALA A 41 10.077 -11.046 4.710 1.00 0.00 H new ATOM 0 HA ALA A 41 7.896 -12.830 5.044 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.587 -12.767 7.415 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.979 -12.981 6.326 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.658 -11.391 7.058 1.00 0.00 H new ATOM 612 N GLU A 42 7.501 -9.757 6.186 1.00 0.00 N ATOM 613 CA GLU A 42 6.497 -8.794 6.623 1.00 0.00 C ATOM 614 C GLU A 42 5.450 -8.567 5.536 1.00 0.00 C ATOM 615 O GLU A 42 4.274 -8.890 5.713 1.00 0.00 O ATOM 616 CB GLU A 42 7.160 -7.464 6.992 1.00 0.00 C ATOM 617 CG GLU A 42 6.258 -6.533 7.784 1.00 0.00 C ATOM 618 CD GLU A 42 5.478 -7.254 8.866 1.00 0.00 C ATOM 619 OE1 GLU A 42 4.491 -7.941 8.529 1.00 0.00 O ATOM 620 OE2 GLU A 42 5.858 -7.133 10.050 1.00 0.00 O ATOM 0 H GLU A 42 8.447 -9.381 6.119 1.00 0.00 H new ATOM 0 HA GLU A 42 6.000 -9.202 7.503 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.060 -7.665 7.573 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.476 -6.960 6.079 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.863 -5.748 8.239 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.561 -6.044 7.104 1.00 0.00 H new ATOM 627 N LEU A 43 5.885 -8.012 4.411 1.00 0.00 N ATOM 628 CA LEU A 43 4.986 -7.741 3.294 1.00 0.00 C ATOM 629 C LEU A 43 4.000 -8.888 3.098 1.00 0.00 C ATOM 630 O LEU A 43 2.786 -8.688 3.119 1.00 0.00 O ATOM 631 CB LEU A 43 5.788 -7.517 2.011 1.00 0.00 C ATOM 632 CG LEU A 43 6.210 -6.075 1.726 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.223 -6.030 0.592 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.995 -5.221 1.392 1.00 0.00 C ATOM 0 H LEU A 43 6.855 -7.741 4.247 1.00 0.00 H new ATOM 0 HA LEU A 43 4.422 -6.837 3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.685 -8.135 2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.195 -7.874 1.169 1.00 0.00 H new ATOM 0 HG LEU A 43 6.680 -5.669 2.622 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.512 -4.996 0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.105 -6.608 0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.779 -6.453 -0.309 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.313 -4.198 1.192 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.497 -5.625 0.510 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.303 -5.228 2.234 1.00 0.00 H new ATOM 646 N ASP A 44 4.532 -10.092 2.908 1.00 0.00 N ATOM 647 CA ASP A 44 3.700 -11.273 2.711 1.00 0.00 C ATOM 648 C ASP A 44 2.499 -11.255 3.654 1.00 0.00 C ATOM 649 O ASP A 44 1.382 -11.587 3.259 1.00 0.00 O ATOM 650 CB ASP A 44 4.521 -12.544 2.933 1.00 0.00 C ATOM 651 CG ASP A 44 3.761 -13.798 2.548 1.00 0.00 C ATOM 652 OD1 ASP A 44 2.686 -14.044 3.134 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.241 -14.533 1.660 1.00 0.00 O ATOM 0 H ASP A 44 5.535 -10.275 2.886 1.00 0.00 H new ATOM 0 HA ASP A 44 3.333 -11.262 1.685 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.440 -12.486 2.350 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.812 -12.607 3.981 1.00 0.00 H new ATOM 658 N ARG A 45 2.741 -10.868 4.902 1.00 0.00 N ATOM 659 CA ARG A 45 1.681 -10.808 5.902 1.00 0.00 C ATOM 660 C ARG A 45 0.814 -9.568 5.705 1.00 0.00 C ATOM 661 O ARG A 45 -0.409 -9.625 5.835 1.00 0.00 O ATOM 662 CB ARG A 45 2.279 -10.806 7.311 1.00 0.00 C ATOM 663 CG ARG A 45 1.327 -11.325 8.376 1.00 0.00 C ATOM 664 CD ARG A 45 1.447 -12.831 8.545 1.00 0.00 C ATOM 665 NE ARG A 45 2.770 -13.226 9.020 1.00 0.00 N ATOM 666 CZ ARG A 45 3.122 -14.485 9.254 1.00 0.00 C ATOM 667 NH1 ARG A 45 2.253 -15.467 9.059 1.00 0.00 N ATOM 668 NH2 ARG A 45 4.346 -14.764 9.685 1.00 0.00 N ATOM 0 H ARG A 45 3.661 -10.591 5.245 1.00 0.00 H new ATOM 0 HA ARG A 45 1.053 -11.691 5.781 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.182 -11.416 7.314 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.580 -9.790 7.568 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.539 -10.833 9.325 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.303 -11.069 8.106 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.691 -13.178 9.249 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.243 -13.320 7.592 1.00 0.00 H new ATOM 0 HE ARG A 45 3.462 -12.494 9.181 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.311 -15.257 8.728 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.526 -16.433 9.240 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.017 -14.011 9.837 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.615 -15.731 9.864 1.00 0.00 H new ATOM 682 N LEU A 46 1.456 -8.448 5.389 1.00 0.00 N ATOM 683 CA LEU A 46 0.744 -7.194 5.172 1.00 0.00 C ATOM 684 C LEU A 46 -0.293 -7.340 4.063 1.00 0.00 C ATOM 685 O LEU A 46 -1.461 -6.993 4.243 1.00 0.00 O ATOM 686 CB LEU A 46 1.731 -6.079 4.820 1.00 0.00 C ATOM 687 CG LEU A 46 2.857 -5.836 5.826 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.813 -4.772 5.311 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.287 -5.433 7.178 1.00 0.00 C ATOM 0 H LEU A 46 2.468 -8.383 5.278 1.00 0.00 H new ATOM 0 HA LEU A 46 0.226 -6.935 6.095 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.178 -6.309 3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.172 -5.151 4.700 1.00 0.00 H new ATOM 0 HG LEU A 46 3.413 -6.765 5.951 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.607 -4.613 6.040 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.248 -5.100 4.367 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.270 -3.839 5.156 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.103 -5.264 7.881 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.706 -4.517 7.070 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.643 -6.229 7.553 1.00 0.00 H new ATOM 701 N ARG A 47 0.141 -7.857 2.918 1.00 0.00 N ATOM 702 CA ARG A 47 -0.749 -8.048 1.781 1.00 0.00 C ATOM 703 C ARG A 47 -1.960 -8.890 2.175 1.00 0.00 C ATOM 704 O ARG A 47 -3.091 -8.405 2.180 1.00 0.00 O ATOM 705 CB ARG A 47 -0.002 -8.719 0.627 1.00 0.00 C ATOM 706 CG ARG A 47 0.959 -7.791 -0.098 1.00 0.00 C ATOM 707 CD ARG A 47 1.744 -8.530 -1.171 1.00 0.00 C ATOM 708 NE ARG A 47 0.877 -9.035 -2.233 1.00 0.00 N ATOM 709 CZ ARG A 47 0.279 -10.219 -2.192 1.00 0.00 C ATOM 710 NH1 ARG A 47 0.452 -11.018 -1.148 1.00 0.00 N ATOM 711 NH2 ARG A 47 -0.495 -10.609 -3.197 1.00 0.00 N ATOM 0 H ARG A 47 1.104 -8.151 2.754 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.098 -7.068 1.457 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.553 -9.574 1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.728 -9.107 -0.088 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.402 -6.972 -0.552 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.650 -7.348 0.619 1.00 0.00 H new ATOM 0 HD2 ARG A 47 2.490 -7.861 -1.600 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.284 -9.361 -0.718 1.00 0.00 H new ATOM 0 HE ARG A 47 0.723 -8.445 -3.051 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.046 -10.723 -0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.009 -11.927 -1.120 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -0.631 -9.998 -4.003 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -0.954 -11.519 -3.164 1.00 0.00 H new ATOM 725 N VAL A 48 -1.713 -10.154 2.503 1.00 0.00 N ATOM 726 CA VAL A 48 -2.782 -11.064 2.899 1.00 0.00 C ATOM 727 C VAL A 48 -3.638 -10.459 4.006 1.00 0.00 C ATOM 728 O VAL A 48 -4.863 -10.431 3.912 1.00 0.00 O ATOM 729 CB VAL A 48 -2.220 -12.415 3.380 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.067 -12.199 4.348 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.317 -13.250 4.023 1.00 0.00 C ATOM 0 H VAL A 48 -0.782 -10.571 2.502 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.399 -11.229 2.016 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.840 -12.959 2.515 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.683 -13.164 4.677 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.273 -11.643 3.850 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.418 -11.635 5.212 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.902 -14.201 4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.729 -12.714 4.878 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.107 -13.435 3.296 1.00 0.00 H new ATOM 741 N GLU A 49 -2.980 -9.974 5.056 1.00 0.00 N ATOM 742 CA GLU A 49 -3.681 -9.368 6.182 1.00 0.00 C ATOM 743 C GLU A 49 -4.612 -8.256 5.708 1.00 0.00 C ATOM 744 O GLU A 49 -5.833 -8.349 5.851 1.00 0.00 O ATOM 745 CB GLU A 49 -2.680 -8.812 7.196 1.00 0.00 C ATOM 746 CG GLU A 49 -1.983 -9.886 8.016 1.00 0.00 C ATOM 747 CD GLU A 49 -2.805 -10.331 9.209 1.00 0.00 C ATOM 748 OE1 GLU A 49 -3.391 -9.460 9.885 1.00 0.00 O ATOM 749 OE2 GLU A 49 -2.862 -11.551 9.469 1.00 0.00 O ATOM 0 H GLU A 49 -1.964 -9.989 5.150 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.281 -10.141 6.662 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.928 -8.225 6.668 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.199 -8.131 7.871 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.776 -10.747 7.380 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.021 -9.507 8.362 1.00 0.00 H new ATOM 756 N THR A 50 -4.029 -7.203 5.145 1.00 0.00 N ATOM 757 CA THR A 50 -4.805 -6.072 4.653 1.00 0.00 C ATOM 758 C THR A 50 -5.566 -6.438 3.383 1.00 0.00 C ATOM 759 O THR A 50 -6.358 -5.646 2.871 1.00 0.00 O ATOM 760 CB THR A 50 -3.904 -4.856 4.365 1.00 0.00 C ATOM 761 OG1 THR A 50 -2.955 -5.180 3.343 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.172 -4.415 5.623 1.00 0.00 C ATOM 0 H THR A 50 -3.021 -7.110 5.018 1.00 0.00 H new ATOM 0 HA THR A 50 -5.516 -5.811 5.437 1.00 0.00 H new ATOM 0 HB THR A 50 -4.536 -4.036 4.025 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.154 -5.570 3.752 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.542 -3.555 5.395 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.897 -4.140 6.389 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.551 -5.233 5.988 1.00 0.00 H new ATOM 770 N LYS A 51 -5.323 -7.643 2.880 1.00 0.00 N ATOM 771 CA LYS A 51 -5.986 -8.116 1.671 1.00 0.00 C ATOM 772 C LYS A 51 -5.661 -7.216 0.484 1.00 0.00 C ATOM 773 O LYS A 51 -6.549 -6.831 -0.278 1.00 0.00 O ATOM 774 CB LYS A 51 -7.501 -8.171 1.884 1.00 0.00 C ATOM 775 CG LYS A 51 -7.928 -9.153 2.961 1.00 0.00 C ATOM 776 CD LYS A 51 -7.704 -10.590 2.524 1.00 0.00 C ATOM 777 CE LYS A 51 -8.643 -11.546 3.247 1.00 0.00 C ATOM 778 NZ LYS A 51 -8.614 -12.910 2.650 1.00 0.00 N ATOM 0 H LYS A 51 -4.671 -8.311 3.291 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.619 -9.119 1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.859 -7.176 2.149 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.982 -8.443 0.944 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.368 -8.958 3.875 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.982 -9.003 3.195 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.857 -10.672 1.448 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.671 -10.875 2.722 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.363 -11.604 4.299 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.660 -11.155 3.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.266 -13.531 3.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -8.906 -12.859 1.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.649 -13.294 2.709 1.00 0.00 H new ATOM 792 N LEU A 52 -4.383 -6.884 0.331 1.00 0.00 N ATOM 793 CA LEU A 52 -3.942 -6.030 -0.765 1.00 0.00 C ATOM 794 C LEU A 52 -2.750 -6.649 -1.492 1.00 0.00 C ATOM 795 O LEU A 52 -2.162 -7.624 -1.022 1.00 0.00 O ATOM 796 CB LEU A 52 -3.567 -4.643 -0.239 1.00 0.00 C ATOM 797 CG LEU A 52 -4.619 -3.948 0.625 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.986 -2.836 1.446 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.743 -3.397 -0.243 1.00 0.00 C ATOM 0 H LEU A 52 -3.635 -7.193 0.952 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.766 -5.934 -1.471 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.649 -4.732 0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.343 -4.001 -1.091 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.041 -4.683 1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.750 -2.353 2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.217 -3.255 2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.536 -2.101 0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.483 -2.906 0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.335 -2.677 -0.952 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.216 -4.214 -0.788 1.00 0.00 H new ATOM 811 N SER A 53 -2.397 -6.074 -2.637 1.00 0.00 N ATOM 812 CA SER A 53 -1.278 -6.569 -3.428 1.00 0.00 C ATOM 813 C SER A 53 -0.040 -5.703 -3.221 1.00 0.00 C ATOM 814 O SER A 53 -0.123 -4.605 -2.667 1.00 0.00 O ATOM 815 CB SER A 53 -1.650 -6.601 -4.912 1.00 0.00 C ATOM 816 OG SER A 53 -2.108 -5.334 -5.350 1.00 0.00 O ATOM 0 H SER A 53 -2.871 -5.264 -3.037 1.00 0.00 H new ATOM 0 HA SER A 53 -1.050 -7.582 -3.095 1.00 0.00 H new ATOM 0 HB2 SER A 53 -0.783 -6.902 -5.501 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.425 -7.349 -5.080 1.00 0.00 H new ATOM 0 HG SER A 53 -2.338 -5.380 -6.302 1.00 0.00 H new ATOM 822 N ARG A 54 1.107 -6.203 -3.668 1.00 0.00 N ATOM 823 CA ARG A 54 2.363 -5.476 -3.532 1.00 0.00 C ATOM 824 C ARG A 54 2.185 -4.007 -3.904 1.00 0.00 C ATOM 825 O ARG A 54 2.574 -3.113 -3.152 1.00 0.00 O ATOM 826 CB ARG A 54 3.442 -6.109 -4.411 1.00 0.00 C ATOM 827 CG ARG A 54 4.193 -7.244 -3.732 1.00 0.00 C ATOM 828 CD ARG A 54 5.079 -6.730 -2.607 1.00 0.00 C ATOM 829 NE ARG A 54 6.417 -6.386 -3.078 1.00 0.00 N ATOM 830 CZ ARG A 54 7.383 -7.279 -3.265 1.00 0.00 C ATOM 831 NH1 ARG A 54 7.159 -8.562 -3.024 1.00 0.00 N ATOM 832 NH2 ARG A 54 8.575 -6.887 -3.696 1.00 0.00 N ATOM 0 H ARG A 54 1.192 -7.109 -4.128 1.00 0.00 H new ATOM 0 HA ARG A 54 2.675 -5.533 -2.489 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.980 -6.485 -5.324 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.155 -5.339 -4.708 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.481 -7.967 -3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.803 -7.769 -4.467 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.617 -5.853 -2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.153 -7.489 -1.828 1.00 0.00 H new ATOM 0 HE ARG A 54 6.622 -5.406 -3.274 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.243 -8.867 -2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.902 -9.245 -3.168 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.750 -5.900 -3.884 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.316 -7.573 -3.839 1.00 0.00 H new ATOM 846 N ARG A 55 1.594 -3.766 -5.070 1.00 0.00 N ATOM 847 CA ARG A 55 1.366 -2.406 -5.545 1.00 0.00 C ATOM 848 C ARG A 55 0.589 -1.594 -4.513 1.00 0.00 C ATOM 849 O ARG A 55 1.081 -0.588 -4.002 1.00 0.00 O ATOM 850 CB ARG A 55 0.606 -2.427 -6.872 1.00 0.00 C ATOM 851 CG ARG A 55 1.363 -3.111 -7.997 1.00 0.00 C ATOM 852 CD ARG A 55 0.468 -3.357 -9.202 1.00 0.00 C ATOM 853 NE ARG A 55 0.421 -2.205 -10.096 1.00 0.00 N ATOM 854 CZ ARG A 55 1.481 -1.739 -10.750 1.00 0.00 C ATOM 855 NH1 ARG A 55 2.661 -2.326 -10.611 1.00 0.00 N ATOM 856 NH2 ARG A 55 1.358 -0.685 -11.545 1.00 0.00 N ATOM 0 H ARG A 55 1.264 -4.495 -5.703 1.00 0.00 H new ATOM 0 HA ARG A 55 2.336 -1.933 -5.698 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -0.348 -2.934 -6.727 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.380 -1.402 -7.168 1.00 0.00 H new ATOM 0 HG2 ARG A 55 2.212 -2.495 -8.293 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.766 -4.060 -7.642 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.831 -4.226 -9.751 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.540 -3.593 -8.862 1.00 0.00 H new ATOM 0 HE ARG A 55 -0.473 -1.732 -10.226 1.00 0.00 H new ATOM 0 HH11 ARG A 55 2.758 -3.138 -10.001 1.00 0.00 H new ATOM 0 HH12 ARG A 55 3.472 -1.966 -11.114 1.00 0.00 H new ATOM 0 HH21 ARG A 55 0.451 -0.232 -11.655 1.00 0.00 H new ATOM 0 HH22 ARG A 55 2.171 -0.327 -12.047 1.00 0.00 H new ATOM 870 N GLU A 56 -0.628 -2.038 -4.212 1.00 0.00 N ATOM 871 CA GLU A 56 -1.474 -1.351 -3.243 1.00 0.00 C ATOM 872 C GLU A 56 -0.634 -0.754 -2.117 1.00 0.00 C ATOM 873 O GLU A 56 -0.585 0.464 -1.944 1.00 0.00 O ATOM 874 CB GLU A 56 -2.511 -2.314 -2.665 1.00 0.00 C ATOM 875 CG GLU A 56 -3.764 -2.442 -3.516 1.00 0.00 C ATOM 876 CD GLU A 56 -4.476 -1.117 -3.709 1.00 0.00 C ATOM 877 OE1 GLU A 56 -5.182 -0.681 -2.776 1.00 0.00 O ATOM 878 OE2 GLU A 56 -4.325 -0.516 -4.793 1.00 0.00 O ATOM 0 H GLU A 56 -1.050 -2.870 -4.625 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.990 -0.541 -3.758 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.057 -3.298 -2.552 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.792 -1.976 -1.668 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.497 -2.852 -4.490 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.446 -3.152 -3.048 1.00 0.00 H new ATOM 885 N ILE A 57 0.022 -1.621 -1.352 1.00 0.00 N ATOM 886 CA ILE A 57 0.859 -1.180 -0.243 1.00 0.00 C ATOM 887 C ILE A 57 1.974 -0.259 -0.728 1.00 0.00 C ATOM 888 O ILE A 57 2.088 0.883 -0.283 1.00 0.00 O ATOM 889 CB ILE A 57 1.482 -2.375 0.501 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.386 -3.296 1.040 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.376 -1.888 1.632 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.894 -4.657 1.463 1.00 0.00 C ATOM 0 H ILE A 57 -0.010 -2.632 -1.480 1.00 0.00 H new ATOM 0 HA ILE A 57 0.212 -0.633 0.443 1.00 0.00 H new ATOM 0 HB ILE A 57 2.094 -2.942 -0.201 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.094 -2.816 1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.379 -3.425 0.274 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.809 -2.745 2.148 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.175 -1.269 1.224 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.786 -1.301 2.335 1.00 0.00 H new ATOM 0 HD11 ILE A 57 0.063 -5.256 1.834 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.349 -5.158 0.608 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.637 -4.539 2.252 1.00 0.00 H new ATOM 904 N ASP A 58 2.794 -0.763 -1.644 1.00 0.00 N ATOM 905 CA ASP A 58 3.898 0.014 -2.192 1.00 0.00 C ATOM 906 C ASP A 58 3.500 1.477 -2.366 1.00 0.00 C ATOM 907 O ASP A 58 4.309 2.380 -2.160 1.00 0.00 O ATOM 908 CB ASP A 58 4.345 -0.569 -3.533 1.00 0.00 C ATOM 909 CG ASP A 58 5.420 0.267 -4.198 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.467 0.503 -3.561 1.00 0.00 O ATOM 911 OD2 ASP A 58 5.215 0.686 -5.356 1.00 0.00 O ATOM 0 H ASP A 58 2.714 -1.707 -2.022 1.00 0.00 H new ATOM 0 HA ASP A 58 4.729 -0.036 -1.488 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.719 -1.581 -3.379 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.485 -0.645 -4.198 1.00 0.00 H new ATOM 916 N SER A 59 2.248 1.701 -2.749 1.00 0.00 N ATOM 917 CA SER A 59 1.742 3.054 -2.956 1.00 0.00 C ATOM 918 C SER A 59 1.557 3.775 -1.624 1.00 0.00 C ATOM 919 O SER A 59 1.921 4.941 -1.482 1.00 0.00 O ATOM 920 CB SER A 59 0.415 3.015 -3.717 1.00 0.00 C ATOM 921 OG SER A 59 -0.104 4.319 -3.904 1.00 0.00 O ATOM 0 H SER A 59 1.565 0.964 -2.923 1.00 0.00 H new ATOM 0 HA SER A 59 2.475 3.603 -3.547 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.561 2.536 -4.685 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.305 2.409 -3.167 1.00 0.00 H new ATOM 0 HG SER A 59 -0.951 4.267 -4.394 1.00 0.00 H new ATOM 927 N TRP A 60 0.987 3.071 -0.653 1.00 0.00 N ATOM 928 CA TRP A 60 0.753 3.642 0.668 1.00 0.00 C ATOM 929 C TRP A 60 2.070 3.899 1.392 1.00 0.00 C ATOM 930 O TRP A 60 2.206 4.878 2.128 1.00 0.00 O ATOM 931 CB TRP A 60 -0.128 2.710 1.501 1.00 0.00 C ATOM 932 CG TRP A 60 -0.459 3.258 2.856 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.652 3.792 3.256 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.413 3.329 3.989 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.572 4.189 4.568 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.316 3.915 5.042 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.740 2.952 4.218 1.00 0.00 C ATOM 938 CZ2 TRP A 60 0.238 4.133 6.300 1.00 0.00 C ATOM 939 CZ3 TRP A 60 2.288 3.169 5.468 1.00 0.00 C ATOM 940 CH2 TRP A 60 1.538 3.755 6.495 1.00 0.00 C ATOM 0 H TRP A 60 0.678 2.104 -0.756 1.00 0.00 H new ATOM 0 HA TRP A 60 0.240 4.595 0.538 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -1.054 2.517 0.959 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.378 1.752 1.618 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.528 3.888 2.632 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.326 4.619 5.104 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.326 2.499 3.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.338 4.585 7.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 3.312 2.882 5.656 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.995 3.912 7.461 1.00 0.00 H new ATOM 951 N PHE A 61 3.038 3.014 1.181 1.00 0.00 N ATOM 952 CA PHE A 61 4.345 3.145 1.814 1.00 0.00 C ATOM 953 C PHE A 61 5.130 4.305 1.209 1.00 0.00 C ATOM 954 O PHE A 61 5.674 5.143 1.928 1.00 0.00 O ATOM 955 CB PHE A 61 5.140 1.845 1.668 1.00 0.00 C ATOM 956 CG PHE A 61 4.858 0.844 2.751 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.565 0.408 2.991 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.887 0.341 3.531 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.301 -0.513 3.988 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.629 -0.581 4.529 1.00 0.00 C ATOM 961 CZ PHE A 61 4.337 -1.007 4.759 1.00 0.00 C ATOM 0 H PHE A 61 2.942 2.198 0.576 1.00 0.00 H new ATOM 0 HA PHE A 61 4.188 3.349 2.873 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.912 1.396 0.701 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.205 2.078 1.668 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.753 0.792 2.392 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.900 0.672 3.358 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.289 -0.845 4.164 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.440 -0.968 5.129 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.135 -1.725 5.540 1.00 0.00 H new ATOM 971 N SER A 62 5.183 4.346 -0.119 1.00 0.00 N ATOM 972 CA SER A 62 5.903 5.400 -0.822 1.00 0.00 C ATOM 973 C SER A 62 5.379 6.777 -0.425 1.00 0.00 C ATOM 974 O SER A 62 6.144 7.649 -0.016 1.00 0.00 O ATOM 975 CB SER A 62 5.777 5.211 -2.336 1.00 0.00 C ATOM 976 OG SER A 62 6.847 5.838 -3.019 1.00 0.00 O ATOM 0 H SER A 62 4.736 3.661 -0.729 1.00 0.00 H new ATOM 0 HA SER A 62 6.954 5.336 -0.541 1.00 0.00 H new ATOM 0 HB2 SER A 62 5.764 4.147 -2.573 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.829 5.626 -2.680 1.00 0.00 H new ATOM 0 HG SER A 62 6.744 5.701 -3.984 1.00 0.00 H new ATOM 982 N GLU A 63 4.068 6.961 -0.547 1.00 0.00 N ATOM 983 CA GLU A 63 3.442 8.231 -0.200 1.00 0.00 C ATOM 984 C GLU A 63 3.711 8.591 1.258 1.00 0.00 C ATOM 985 O GLU A 63 3.842 9.765 1.605 1.00 0.00 O ATOM 986 CB GLU A 63 1.933 8.167 -0.452 1.00 0.00 C ATOM 987 CG GLU A 63 1.151 7.554 0.699 1.00 0.00 C ATOM 988 CD GLU A 63 0.707 8.585 1.717 1.00 0.00 C ATOM 989 OE1 GLU A 63 0.556 9.765 1.341 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.512 8.211 2.893 1.00 0.00 O ATOM 0 H GLU A 63 3.420 6.248 -0.883 1.00 0.00 H new ATOM 0 HA GLU A 63 3.876 9.005 -0.832 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.561 9.174 -0.638 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.748 7.587 -1.356 1.00 0.00 H new ATOM 0 HG2 GLU A 63 0.276 7.038 0.304 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.768 6.803 1.193 1.00 0.00 H new ATOM 997 N ARG A 64 3.789 7.573 2.108 1.00 0.00 N ATOM 998 CA ARG A 64 4.041 7.781 3.528 1.00 0.00 C ATOM 999 C ARG A 64 5.463 8.278 3.762 1.00 0.00 C ATOM 1000 O ARG A 64 5.725 9.020 4.709 1.00 0.00 O ATOM 1001 CB ARG A 64 3.808 6.483 4.305 1.00 0.00 C ATOM 1002 CG ARG A 64 3.572 6.696 5.791 1.00 0.00 C ATOM 1003 CD ARG A 64 2.358 7.579 6.040 1.00 0.00 C ATOM 1004 NE ARG A 64 1.721 7.282 7.320 1.00 0.00 N ATOM 1005 CZ ARG A 64 0.832 8.081 7.902 1.00 0.00 C ATOM 1006 NH1 ARG A 64 0.476 9.218 7.318 1.00 0.00 N ATOM 1007 NH2 ARG A 64 0.296 7.743 9.067 1.00 0.00 N ATOM 0 H ARG A 64 3.681 6.595 1.838 1.00 0.00 H new ATOM 0 HA ARG A 64 3.346 8.541 3.886 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.948 5.965 3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.671 5.831 4.173 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.429 5.732 6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.454 7.153 6.239 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.660 8.626 6.020 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.637 7.440 5.235 1.00 0.00 H new ATOM 0 HE ARG A 64 1.972 6.414 7.793 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.885 9.480 6.421 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.206 9.830 7.766 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.566 6.869 9.518 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.386 8.357 9.512 1.00 0.00 H new ATOM 1021 N ARG A 65 6.380 7.863 2.894 1.00 0.00 N ATOM 1022 CA ARG A 65 7.777 8.265 3.005 1.00 0.00 C ATOM 1023 C ARG A 65 7.941 9.751 2.699 1.00 0.00 C ATOM 1024 O ARG A 65 8.812 10.419 3.258 1.00 0.00 O ATOM 1025 CB ARG A 65 8.646 7.437 2.057 1.00 0.00 C ATOM 1026 CG ARG A 65 8.667 5.953 2.387 1.00 0.00 C ATOM 1027 CD ARG A 65 9.976 5.308 1.966 1.00 0.00 C ATOM 1028 NE ARG A 65 9.803 3.903 1.607 1.00 0.00 N ATOM 1029 CZ ARG A 65 9.429 3.493 0.400 1.00 0.00 C ATOM 1030 NH1 ARG A 65 9.192 4.376 -0.560 1.00 0.00 N ATOM 1031 NH2 ARG A 65 9.293 2.197 0.150 1.00 0.00 N ATOM 0 H ARG A 65 6.180 7.248 2.105 1.00 0.00 H new ATOM 0 HA ARG A 65 8.100 8.086 4.030 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.283 7.568 1.038 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.666 7.821 2.084 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.520 5.815 3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.837 5.456 1.885 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.391 5.851 1.117 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.698 5.388 2.779 1.00 0.00 H new ATOM 0 HE ARG A 65 9.979 3.198 2.322 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.297 5.373 -0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 65 8.905 4.058 -1.486 1.00 0.00 H new ATOM 0 HH21 ARG A 65 9.476 1.514 0.885 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.006 1.884 -0.777 1.00 0.00 H new