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 Single : A 21 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 22 GLN : amide:sc= -0.086 K(o=-0.086,f=-1.5) USER MOD Single : A 24 GLN : amide:sc= -0.0456 K(o=-0.046,f=-2.5!) USER MOD Single : A 26 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.00281) USER MOD Single : A 31 SER OG : rot -80:sc= -1.19 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 38:sc= 1.08 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0221 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.08! C(o=-1.1!,f=-3.7!) USER MOD Single : A 50 THR OG1 : rot -85:sc= -1.59! USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0.00321 USER MOD Single : A 59 SER OG : rot 20:sc= 0.674 USER MOD Single : A 62 SER OG : rot 90:sc= 0.605 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -10.023 0.279 5.091 1.00 0.00 N ATOM 286 CA THR A 21 -10.711 0.555 6.346 1.00 0.00 C ATOM 287 C THR A 21 -9.717 0.780 7.479 1.00 0.00 C ATOM 288 O THR A 21 -8.530 0.481 7.344 1.00 0.00 O ATOM 289 CB THR A 21 -11.658 -0.595 6.732 1.00 0.00 C ATOM 290 OG1 THR A 21 -12.464 -0.212 7.851 1.00 0.00 O ATOM 291 CG2 THR A 21 -10.873 -1.853 7.073 1.00 0.00 C ATOM 0 HA THR A 21 -11.296 1.462 6.193 1.00 0.00 H new ATOM 0 HB THR A 21 -12.301 -0.808 5.878 1.00 0.00 H new ATOM 0 HG1 THR A 21 -13.065 -0.949 8.089 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.564 -2.651 7.343 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.284 -2.160 6.209 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.208 -1.650 7.912 1.00 0.00 H new ATOM 299 N GLN A 22 -10.208 1.310 8.594 1.00 0.00 N ATOM 300 CA GLN A 22 -9.360 1.576 9.751 1.00 0.00 C ATOM 301 C GLN A 22 -8.393 0.422 9.993 1.00 0.00 C ATOM 302 O GLN A 22 -7.195 0.632 10.180 1.00 0.00 O ATOM 303 CB GLN A 22 -10.219 1.807 10.995 1.00 0.00 C ATOM 304 CG GLN A 22 -11.128 0.636 11.335 1.00 0.00 C ATOM 305 CD GLN A 22 -12.378 1.064 12.078 1.00 0.00 C ATOM 306 OE1 GLN A 22 -12.512 2.222 12.476 1.00 0.00 O ATOM 307 NE2 GLN A 22 -13.302 0.130 12.268 1.00 0.00 N ATOM 0 H GLN A 22 -11.188 1.564 8.721 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.779 2.475 9.547 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.566 2.008 11.845 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.829 2.698 10.844 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.414 0.124 10.416 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.577 -0.082 11.942 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -13.149 -0.817 11.921 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -14.165 0.359 12.761 1.00 0.00 H new ATOM 316 N GLY A 23 -8.922 -0.799 9.990 1.00 0.00 N ATOM 317 CA GLY A 23 -8.090 -1.967 10.211 1.00 0.00 C ATOM 318 C GLY A 23 -6.895 -2.013 9.282 1.00 0.00 C ATOM 319 O GLY A 23 -5.751 -1.914 9.727 1.00 0.00 O ATOM 0 H GLY A 23 -9.911 -0.999 9.839 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.743 -1.971 11.244 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.689 -2.867 10.072 1.00 0.00 H new ATOM 323 N GLN A 24 -7.158 -2.164 7.988 1.00 0.00 N ATOM 324 CA GLN A 24 -6.092 -2.224 6.994 1.00 0.00 C ATOM 325 C GLN A 24 -5.018 -1.182 7.283 1.00 0.00 C ATOM 326 O GLN A 24 -3.836 -1.507 7.396 1.00 0.00 O ATOM 327 CB GLN A 24 -6.663 -2.011 5.590 1.00 0.00 C ATOM 328 CG GLN A 24 -7.706 -3.043 5.196 1.00 0.00 C ATOM 329 CD GLN A 24 -8.387 -2.710 3.882 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.600 -2.501 3.833 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.609 -2.660 2.806 1.00 0.00 N ATOM 0 H GLN A 24 -8.099 -2.247 7.603 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.635 -3.212 7.047 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.108 -1.017 5.534 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.847 -2.036 4.867 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.232 -4.022 5.118 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.457 -3.114 5.983 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.609 -2.840 2.891 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.012 -2.442 1.895 1.00 0.00 H new ATOM 340 N VAL A 25 -5.437 0.076 7.402 1.00 0.00 N ATOM 341 CA VAL A 25 -4.511 1.167 7.677 1.00 0.00 C ATOM 342 C VAL A 25 -3.714 0.902 8.951 1.00 0.00 C ATOM 343 O VAL A 25 -2.503 1.121 8.996 1.00 0.00 O ATOM 344 CB VAL A 25 -5.251 2.510 7.818 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.275 3.625 8.155 1.00 0.00 C ATOM 346 CG2 VAL A 25 -6.020 2.829 6.544 1.00 0.00 C ATOM 0 H VAL A 25 -6.412 0.363 7.312 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.829 1.225 6.829 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.966 2.428 8.637 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.817 4.566 8.251 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.774 3.398 9.096 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.534 3.712 7.361 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.537 3.781 6.660 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.326 2.893 5.706 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.749 2.041 6.352 1.00 0.00 H new ATOM 356 N LYS A 26 -4.403 0.432 9.985 1.00 0.00 N ATOM 357 CA LYS A 26 -3.762 0.135 11.261 1.00 0.00 C ATOM 358 C LYS A 26 -2.644 -0.888 11.084 1.00 0.00 C ATOM 359 O LYS A 26 -1.560 -0.741 11.649 1.00 0.00 O ATOM 360 CB LYS A 26 -4.792 -0.389 12.264 1.00 0.00 C ATOM 361 CG LYS A 26 -4.202 -0.727 13.622 1.00 0.00 C ATOM 362 CD LYS A 26 -4.119 0.500 14.515 1.00 0.00 C ATOM 363 CE LYS A 26 -5.481 0.869 15.082 1.00 0.00 C ATOM 364 NZ LYS A 26 -5.866 -0.012 16.220 1.00 0.00 N ATOM 0 H LYS A 26 -5.406 0.248 9.965 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.328 1.059 11.644 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.574 0.359 12.393 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.267 -1.279 11.852 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.813 -1.489 14.106 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.206 -1.151 13.492 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.423 0.310 15.332 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.721 1.340 13.945 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.467 1.907 15.415 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.233 0.797 14.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.901 -0.104 16.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.439 -0.951 16.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.527 0.404 17.111 1.00 0.00 H new ATOM 378 N ILE A 27 -2.914 -1.922 10.293 1.00 0.00 N ATOM 379 CA ILE A 27 -1.930 -2.966 10.040 1.00 0.00 C ATOM 380 C ILE A 27 -0.693 -2.401 9.348 1.00 0.00 C ATOM 381 O ILE A 27 0.433 -2.804 9.641 1.00 0.00 O ATOM 382 CB ILE A 27 -2.518 -4.094 9.172 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.720 -4.732 9.872 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.456 -5.143 8.875 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.661 -5.445 8.927 1.00 0.00 C ATOM 0 H ILE A 27 -3.806 -2.058 9.817 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.646 -3.374 11.010 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.854 -3.667 8.227 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.361 -5.441 10.618 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.272 -3.959 10.406 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.887 -5.933 8.261 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.626 -4.680 8.341 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.093 -5.568 9.811 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.489 -5.873 9.492 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.049 -4.736 8.196 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.124 -6.241 8.411 1.00 0.00 H new ATOM 397 N LEU A 28 -0.911 -1.463 8.433 1.00 0.00 N ATOM 398 CA LEU A 28 0.185 -0.840 7.701 1.00 0.00 C ATOM 399 C LEU A 28 0.947 0.137 8.590 1.00 0.00 C ATOM 400 O LEU A 28 2.149 -0.018 8.811 1.00 0.00 O ATOM 401 CB LEU A 28 -0.348 -0.112 6.466 1.00 0.00 C ATOM 402 CG LEU A 28 -1.174 -0.956 5.494 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.769 -0.083 4.401 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.320 -2.062 4.889 1.00 0.00 C ATOM 0 H LEU A 28 -1.837 -1.117 8.181 1.00 0.00 H new ATOM 0 HA LEU A 28 0.870 -1.626 7.384 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.960 0.726 6.799 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.499 0.308 5.923 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.992 -1.417 6.048 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.353 -0.701 3.719 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.414 0.672 4.850 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.967 0.407 3.849 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.924 -2.652 4.200 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.518 -1.621 4.350 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.058 -2.706 5.683 1.00 0.00 H new ATOM 416 N GLU A 29 0.241 1.143 9.098 1.00 0.00 N ATOM 417 CA GLU A 29 0.853 2.143 9.965 1.00 0.00 C ATOM 418 C GLU A 29 1.843 1.497 10.929 1.00 0.00 C ATOM 419 O GLU A 29 2.992 1.925 11.036 1.00 0.00 O ATOM 420 CB GLU A 29 -0.224 2.896 10.750 1.00 0.00 C ATOM 421 CG GLU A 29 -0.778 4.106 10.017 1.00 0.00 C ATOM 422 CD GLU A 29 -1.234 5.200 10.962 1.00 0.00 C ATOM 423 OE1 GLU A 29 -0.427 5.622 11.816 1.00 0.00 O ATOM 424 OE2 GLU A 29 -2.399 5.637 10.846 1.00 0.00 O ATOM 0 H GLU A 29 -0.754 1.287 8.924 1.00 0.00 H new ATOM 0 HA GLU A 29 1.395 2.849 9.336 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.042 2.212 10.975 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.193 3.219 11.704 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.014 4.503 9.349 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.617 3.796 9.394 1.00 0.00 H new ATOM 431 N ASP A 30 1.388 0.464 11.629 1.00 0.00 N ATOM 432 CA ASP A 30 2.234 -0.243 12.585 1.00 0.00 C ATOM 433 C ASP A 30 3.444 -0.857 11.889 1.00 0.00 C ATOM 434 O ASP A 30 4.549 -0.862 12.432 1.00 0.00 O ATOM 435 CB ASP A 30 1.432 -1.334 13.297 1.00 0.00 C ATOM 436 CG ASP A 30 2.018 -1.695 14.648 1.00 0.00 C ATOM 437 OD1 ASP A 30 1.900 -0.874 15.582 1.00 0.00 O ATOM 438 OD2 ASP A 30 2.593 -2.796 14.771 1.00 0.00 O ATOM 0 H ASP A 30 0.439 0.097 11.553 1.00 0.00 H new ATOM 0 HA ASP A 30 2.588 0.477 13.322 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.404 -0.998 13.428 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.398 -2.224 12.669 1.00 0.00 H new ATOM 443 N SER A 31 3.228 -1.376 10.684 1.00 0.00 N ATOM 444 CA SER A 31 4.301 -1.998 9.916 1.00 0.00 C ATOM 445 C SER A 31 5.338 -0.961 9.494 1.00 0.00 C ATOM 446 O SER A 31 6.540 -1.231 9.498 1.00 0.00 O ATOM 447 CB SER A 31 3.732 -2.699 8.682 1.00 0.00 C ATOM 448 OG SER A 31 4.640 -3.665 8.180 1.00 0.00 O ATOM 0 H SER A 31 2.320 -1.378 10.219 1.00 0.00 H new ATOM 0 HA SER A 31 4.789 -2.737 10.552 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.788 -3.180 8.936 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.516 -1.962 7.909 1.00 0.00 H new ATOM 0 HG SER A 31 5.330 -3.219 7.646 1.00 0.00 H new ATOM 454 N PHE A 32 4.864 0.225 9.131 1.00 0.00 N ATOM 455 CA PHE A 32 5.749 1.304 8.704 1.00 0.00 C ATOM 456 C PHE A 32 6.436 1.950 9.904 1.00 0.00 C ATOM 457 O PHE A 32 7.663 1.935 10.013 1.00 0.00 O ATOM 458 CB PHE A 32 4.962 2.359 7.925 1.00 0.00 C ATOM 459 CG PHE A 32 5.835 3.351 7.210 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.629 2.955 6.145 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.863 4.680 7.604 1.00 0.00 C ATOM 462 CE1 PHE A 32 7.433 3.866 5.486 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.665 5.595 6.947 1.00 0.00 C ATOM 464 CZ PHE A 32 7.452 5.186 5.889 1.00 0.00 C ATOM 0 H PHE A 32 3.873 0.465 9.124 1.00 0.00 H new ATOM 0 HA PHE A 32 6.514 0.878 8.055 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.322 1.860 7.198 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.307 2.893 8.613 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.619 1.923 5.827 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.252 5.004 8.433 1.00 0.00 H new ATOM 0 HE1 PHE A 32 8.046 3.545 4.657 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.676 6.628 7.261 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.082 5.898 5.377 1.00 0.00 H new ATOM 474 N LEU A 33 5.637 2.516 10.801 1.00 0.00 N ATOM 475 CA LEU A 33 6.168 3.168 11.994 1.00 0.00 C ATOM 476 C LEU A 33 7.265 2.325 12.633 1.00 0.00 C ATOM 477 O LEU A 33 8.214 2.856 13.212 1.00 0.00 O ATOM 478 CB LEU A 33 5.046 3.416 13.004 1.00 0.00 C ATOM 479 CG LEU A 33 3.997 4.454 12.601 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.726 4.272 13.416 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.547 5.863 12.776 1.00 0.00 C ATOM 0 H LEU A 33 4.620 2.537 10.726 1.00 0.00 H new ATOM 0 HA LEU A 33 6.598 4.124 11.695 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.538 2.470 13.192 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.495 3.730 13.946 1.00 0.00 H new ATOM 0 HG LEU A 33 3.754 4.308 11.549 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.991 5.019 13.116 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.322 3.275 13.242 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.953 4.392 14.475 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.788 6.589 12.485 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.818 6.021 13.820 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.429 5.990 12.149 1.00 0.00 H new ATOM 493 N LYS A 34 7.132 1.008 12.523 1.00 0.00 N ATOM 494 CA LYS A 34 8.114 0.088 13.087 1.00 0.00 C ATOM 495 C LYS A 34 9.276 -0.126 12.122 1.00 0.00 C ATOM 496 O LYS A 34 10.414 -0.331 12.542 1.00 0.00 O ATOM 497 CB LYS A 34 7.456 -1.253 13.418 1.00 0.00 C ATOM 498 CG LYS A 34 7.223 -2.131 12.200 1.00 0.00 C ATOM 499 CD LYS A 34 6.878 -3.557 12.598 1.00 0.00 C ATOM 500 CE LYS A 34 7.244 -4.546 11.503 1.00 0.00 C ATOM 501 NZ LYS A 34 7.158 -5.955 11.977 1.00 0.00 N ATOM 0 H LYS A 34 6.353 0.553 12.048 1.00 0.00 H new ATOM 0 HA LYS A 34 8.504 0.529 14.004 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.083 -1.791 14.129 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.502 -1.068 13.911 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.415 -1.714 11.599 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.116 -2.133 11.575 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.405 -3.817 13.516 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.812 -3.628 12.812 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.578 -4.408 10.651 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.256 -4.342 11.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.415 -6.598 11.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.812 -6.094 12.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.187 -6.158 12.288 1.00 0.00 H new ATOM 515 N SER A 35 8.979 -0.076 10.828 1.00 0.00 N ATOM 516 CA SER A 35 9.999 -0.268 9.802 1.00 0.00 C ATOM 517 C SER A 35 9.569 0.367 8.482 1.00 0.00 C ATOM 518 O SER A 35 8.754 -0.194 7.749 1.00 0.00 O ATOM 519 CB SER A 35 10.274 -1.758 9.599 1.00 0.00 C ATOM 520 OG SER A 35 9.125 -2.428 9.113 1.00 0.00 O ATOM 0 H SER A 35 8.042 0.096 10.464 1.00 0.00 H new ATOM 0 HA SER A 35 10.914 0.220 10.138 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.098 -1.886 8.897 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.587 -2.205 10.543 1.00 0.00 H new ATOM 0 HG SER A 35 8.655 -1.851 8.476 1.00 0.00 H new ATOM 526 N SER A 36 10.122 1.538 8.187 1.00 0.00 N ATOM 527 CA SER A 36 9.792 2.251 6.960 1.00 0.00 C ATOM 528 C SER A 36 9.932 1.336 5.746 1.00 0.00 C ATOM 529 O SER A 36 9.089 1.343 4.849 1.00 0.00 O ATOM 530 CB SER A 36 10.699 3.474 6.796 1.00 0.00 C ATOM 531 OG SER A 36 10.852 4.161 8.026 1.00 0.00 O ATOM 0 H SER A 36 10.801 2.013 8.781 1.00 0.00 H new ATOM 0 HA SER A 36 8.756 2.581 7.028 1.00 0.00 H new ATOM 0 HB2 SER A 36 11.675 3.160 6.427 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.277 4.147 6.050 1.00 0.00 H new ATOM 0 HG SER A 36 11.436 4.937 7.897 1.00 0.00 H new ATOM 537 N PHE A 37 11.002 0.550 5.727 1.00 0.00 N ATOM 538 CA PHE A 37 11.256 -0.371 4.624 1.00 0.00 C ATOM 539 C PHE A 37 11.006 -1.814 5.053 1.00 0.00 C ATOM 540 O PHE A 37 11.826 -2.438 5.728 1.00 0.00 O ATOM 541 CB PHE A 37 12.693 -0.217 4.121 1.00 0.00 C ATOM 542 CG PHE A 37 12.838 0.798 3.024 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.890 2.150 3.315 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.922 0.397 1.700 1.00 0.00 C ATOM 545 CE1 PHE A 37 13.025 3.087 2.308 1.00 0.00 C ATOM 546 CE2 PHE A 37 13.056 1.328 0.688 1.00 0.00 C ATOM 547 CZ PHE A 37 13.109 2.675 0.992 1.00 0.00 C ATOM 0 H PHE A 37 11.708 0.531 6.463 1.00 0.00 H new ATOM 0 HA PHE A 37 10.569 -0.127 3.814 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.333 0.068 4.956 1.00 0.00 H new ATOM 0 HB3 PHE A 37 13.049 -1.182 3.761 1.00 0.00 H new ATOM 0 HD1 PHE A 37 12.824 2.477 4.342 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.882 -0.654 1.457 1.00 0.00 H new ATOM 0 HE1 PHE A 37 13.065 4.139 2.549 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.119 1.003 -0.340 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.216 3.404 0.202 1.00 0.00 H new ATOM 557 N PRO A 38 9.846 -2.358 4.653 1.00 0.00 N ATOM 558 CA PRO A 38 9.461 -3.732 4.985 1.00 0.00 C ATOM 559 C PRO A 38 10.311 -4.765 4.251 1.00 0.00 C ATOM 560 O PRO A 38 11.233 -4.416 3.513 1.00 0.00 O ATOM 561 CB PRO A 38 8.005 -3.814 4.523 1.00 0.00 C ATOM 562 CG PRO A 38 7.887 -2.781 3.456 1.00 0.00 C ATOM 563 CD PRO A 38 8.822 -1.672 3.848 1.00 0.00 C ATOM 0 HA PRO A 38 9.599 -3.949 6.044 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.766 -4.807 4.141 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.317 -3.615 5.345 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.156 -3.192 2.483 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.862 -2.418 3.376 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.257 -1.185 2.975 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.311 -0.899 4.422 1.00 0.00 H new ATOM 571 N THR A 39 9.994 -6.039 4.458 1.00 0.00 N ATOM 572 CA THR A 39 10.728 -7.123 3.817 1.00 0.00 C ATOM 573 C THR A 39 9.778 -8.184 3.274 1.00 0.00 C ATOM 574 O THR A 39 8.644 -8.308 3.733 1.00 0.00 O ATOM 575 CB THR A 39 11.717 -7.787 4.795 1.00 0.00 C ATOM 576 OG1 THR A 39 12.612 -8.646 4.078 1.00 0.00 O ATOM 577 CG2 THR A 39 10.976 -8.588 5.854 1.00 0.00 C ATOM 0 H THR A 39 9.234 -6.346 5.065 1.00 0.00 H new ATOM 0 HA THR A 39 11.286 -6.682 2.991 1.00 0.00 H new ATOM 0 HB THR A 39 12.287 -7.001 5.291 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.238 -9.063 4.706 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.695 -9.047 6.532 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.318 -7.926 6.417 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.383 -9.366 5.373 1.00 0.00 H new ATOM 585 N GLN A 40 10.251 -8.950 2.295 1.00 0.00 N ATOM 586 CA GLN A 40 9.444 -10.001 1.690 1.00 0.00 C ATOM 587 C GLN A 40 8.524 -10.643 2.723 1.00 0.00 C ATOM 588 O GLN A 40 7.307 -10.696 2.538 1.00 0.00 O ATOM 589 CB GLN A 40 10.343 -11.066 1.059 1.00 0.00 C ATOM 590 CG GLN A 40 10.959 -10.637 -0.263 1.00 0.00 C ATOM 591 CD GLN A 40 11.568 -9.251 -0.200 1.00 0.00 C ATOM 592 OE1 GLN A 40 12.487 -8.999 0.580 1.00 0.00 O ATOM 593 NE2 GLN A 40 11.061 -8.341 -1.023 1.00 0.00 N ATOM 0 H GLN A 40 11.189 -8.861 1.905 1.00 0.00 H new ATOM 0 HA GLN A 40 8.829 -9.549 0.912 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.141 -11.316 1.758 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.761 -11.974 0.901 1.00 0.00 H new ATOM 0 HG2 GLN A 40 11.727 -11.355 -0.551 1.00 0.00 H new ATOM 0 HG3 GLN A 40 10.195 -10.659 -1.040 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.300 -8.592 -1.654 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.433 -7.391 -1.025 1.00 0.00 H new ATOM 602 N ALA A 41 9.112 -11.131 3.810 1.00 0.00 N ATOM 603 CA ALA A 41 8.344 -11.768 4.873 1.00 0.00 C ATOM 604 C ALA A 41 7.229 -10.853 5.370 1.00 0.00 C ATOM 605 O ALA A 41 6.054 -11.212 5.324 1.00 0.00 O ATOM 606 CB ALA A 41 9.260 -12.158 6.023 1.00 0.00 C ATOM 0 H ALA A 41 10.118 -11.098 3.978 1.00 0.00 H new ATOM 0 HA ALA A 41 7.884 -12.669 4.466 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.674 -12.633 6.810 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.018 -12.855 5.664 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.746 -11.266 6.420 1.00 0.00 H new ATOM 612 N GLU A 42 7.608 -9.671 5.844 1.00 0.00 N ATOM 613 CA GLU A 42 6.639 -8.706 6.351 1.00 0.00 C ATOM 614 C GLU A 42 5.537 -8.452 5.326 1.00 0.00 C ATOM 615 O GLU A 42 4.380 -8.817 5.537 1.00 0.00 O ATOM 616 CB GLU A 42 7.334 -7.390 6.705 1.00 0.00 C ATOM 617 CG GLU A 42 6.466 -6.441 7.514 1.00 0.00 C ATOM 618 CD GLU A 42 5.771 -7.130 8.673 1.00 0.00 C ATOM 619 OE1 GLU A 42 6.376 -8.052 9.262 1.00 0.00 O ATOM 620 OE2 GLU A 42 4.627 -6.748 8.992 1.00 0.00 O ATOM 0 H GLU A 42 8.578 -9.358 5.888 1.00 0.00 H new ATOM 0 HA GLU A 42 6.186 -9.123 7.251 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.241 -7.608 7.268 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.642 -6.893 5.785 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.083 -5.628 7.897 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.717 -5.993 6.861 1.00 0.00 H new ATOM 627 N LEU A 43 5.906 -7.824 4.215 1.00 0.00 N ATOM 628 CA LEU A 43 4.949 -7.520 3.156 1.00 0.00 C ATOM 629 C LEU A 43 3.956 -8.662 2.975 1.00 0.00 C ATOM 630 O LEU A 43 2.746 -8.471 3.095 1.00 0.00 O ATOM 631 CB LEU A 43 5.683 -7.251 1.840 1.00 0.00 C ATOM 632 CG LEU A 43 6.082 -5.798 1.578 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.033 -5.713 0.394 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.848 -4.942 1.337 1.00 0.00 C ATOM 0 H LEU A 43 6.859 -7.516 4.024 1.00 0.00 H new ATOM 0 HA LEU A 43 4.396 -6.626 3.445 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.584 -7.864 1.818 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.050 -7.586 1.019 1.00 0.00 H new ATOM 0 HG LEU A 43 6.597 -5.416 2.460 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.307 -4.672 0.221 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.931 -6.294 0.606 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.544 -6.112 -0.495 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.151 -3.911 1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.305 -5.322 0.471 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.203 -4.979 2.215 1.00 0.00 H new ATOM 646 N ASP A 44 4.477 -9.850 2.684 1.00 0.00 N ATOM 647 CA ASP A 44 3.636 -11.026 2.488 1.00 0.00 C ATOM 648 C ASP A 44 2.498 -11.054 3.504 1.00 0.00 C ATOM 649 O ASP A 44 1.355 -11.359 3.162 1.00 0.00 O ATOM 650 CB ASP A 44 4.470 -12.301 2.603 1.00 0.00 C ATOM 651 CG ASP A 44 3.647 -13.555 2.386 1.00 0.00 C ATOM 652 OD1 ASP A 44 2.413 -13.491 2.563 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.236 -14.599 2.038 1.00 0.00 O ATOM 0 H ASP A 44 5.477 -10.024 2.579 1.00 0.00 H new ATOM 0 HA ASP A 44 3.206 -10.973 1.488 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.278 -12.270 1.872 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.933 -12.341 3.589 1.00 0.00 H new ATOM 658 N ARG A 45 2.818 -10.736 4.754 1.00 0.00 N ATOM 659 CA ARG A 45 1.824 -10.728 5.820 1.00 0.00 C ATOM 660 C ARG A 45 0.936 -9.492 5.726 1.00 0.00 C ATOM 661 O ARG A 45 -0.244 -9.532 6.080 1.00 0.00 O ATOM 662 CB ARG A 45 2.508 -10.775 7.187 1.00 0.00 C ATOM 663 CG ARG A 45 1.683 -11.464 8.261 1.00 0.00 C ATOM 664 CD ARG A 45 2.564 -12.053 9.351 1.00 0.00 C ATOM 665 NE ARG A 45 3.145 -11.019 10.202 1.00 0.00 N ATOM 666 CZ ARG A 45 4.266 -11.182 10.896 1.00 0.00 C ATOM 667 NH1 ARG A 45 4.921 -12.335 10.841 1.00 0.00 N ATOM 668 NH2 ARG A 45 4.733 -10.195 11.650 1.00 0.00 N ATOM 0 H ARG A 45 3.759 -10.480 5.053 1.00 0.00 H new ATOM 0 HA ARG A 45 1.199 -11.613 5.705 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.463 -11.292 7.088 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.728 -9.757 7.508 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.988 -10.749 8.701 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.084 -12.255 7.809 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.976 -12.738 9.962 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.362 -12.638 8.895 1.00 0.00 H new ATOM 0 HE ARG A 45 2.664 -10.122 10.267 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.564 -13.097 10.265 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.782 -12.459 11.374 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.231 -9.308 11.698 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.594 -10.323 12.182 1.00 0.00 H new ATOM 682 N LEU A 46 1.509 -8.394 5.247 1.00 0.00 N ATOM 683 CA LEU A 46 0.770 -7.144 5.106 1.00 0.00 C ATOM 684 C LEU A 46 -0.310 -7.267 4.038 1.00 0.00 C ATOM 685 O LEU A 46 -1.462 -6.896 4.260 1.00 0.00 O ATOM 686 CB LEU A 46 1.725 -6.001 4.753 1.00 0.00 C ATOM 687 CG LEU A 46 2.906 -5.794 5.703 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.793 -4.661 5.213 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.412 -5.515 7.115 1.00 0.00 C ATOM 0 H LEU A 46 2.483 -8.343 4.949 1.00 0.00 H new ATOM 0 HA LEU A 46 0.288 -6.926 6.059 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.117 -6.178 3.752 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.152 -5.075 4.711 1.00 0.00 H new ATOM 0 HG LEU A 46 3.498 -6.709 5.721 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.628 -4.529 5.901 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.175 -4.901 4.221 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.213 -3.740 5.165 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.266 -5.370 7.777 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.797 -4.615 7.114 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.819 -6.359 7.467 1.00 0.00 H new ATOM 701 N ARG A 47 0.070 -7.793 2.877 1.00 0.00 N ATOM 702 CA ARG A 47 -0.868 -7.966 1.775 1.00 0.00 C ATOM 703 C ARG A 47 -2.063 -8.809 2.204 1.00 0.00 C ATOM 704 O ARG A 47 -3.204 -8.347 2.183 1.00 0.00 O ATOM 705 CB ARG A 47 -0.168 -8.623 0.582 1.00 0.00 C ATOM 706 CG ARG A 47 0.803 -7.700 -0.139 1.00 0.00 C ATOM 707 CD ARG A 47 1.523 -8.423 -1.265 1.00 0.00 C ATOM 708 NE ARG A 47 2.082 -9.701 -0.830 1.00 0.00 N ATOM 709 CZ ARG A 47 1.399 -10.840 -0.834 1.00 0.00 C ATOM 710 NH1 ARG A 47 0.139 -10.861 -1.249 1.00 0.00 N ATOM 711 NH2 ARG A 47 1.975 -11.962 -0.422 1.00 0.00 N ATOM 0 H ARG A 47 1.020 -8.106 2.676 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.229 -6.981 1.480 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.371 -9.505 0.928 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.922 -8.968 -0.126 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.262 -6.844 -0.542 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.533 -7.311 0.571 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.829 -8.593 -2.088 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.323 -7.790 -1.648 1.00 0.00 H new ATOM 0 HE ARG A 47 3.049 -9.719 -0.506 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.308 -10.001 -1.566 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -0.383 -11.737 -1.251 1.00 0.00 H new ATOM 0 HH21 ARG A 47 2.943 -11.950 -0.102 1.00 0.00 H new ATOM 0 HH22 ARG A 47 1.449 -12.836 -0.425 1.00 0.00 H new ATOM 725 N VAL A 48 -1.795 -10.052 2.595 1.00 0.00 N ATOM 726 CA VAL A 48 -2.848 -10.961 3.031 1.00 0.00 C ATOM 727 C VAL A 48 -3.671 -10.349 4.159 1.00 0.00 C ATOM 728 O VAL A 48 -4.900 -10.394 4.138 1.00 0.00 O ATOM 729 CB VAL A 48 -2.268 -12.306 3.505 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.142 -12.081 4.503 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.361 -13.175 4.110 1.00 0.00 C ATOM 0 H VAL A 48 -0.857 -10.452 2.618 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.492 -11.135 2.169 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.857 -12.828 2.641 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.745 -13.043 4.826 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.349 -11.501 4.032 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.525 -11.538 5.367 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.933 -14.122 4.439 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.804 -12.661 4.963 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.130 -13.366 3.362 1.00 0.00 H new ATOM 741 N GLU A 49 -2.982 -9.775 5.143 1.00 0.00 N ATOM 742 CA GLU A 49 -3.650 -9.155 6.280 1.00 0.00 C ATOM 743 C GLU A 49 -4.591 -8.044 5.819 1.00 0.00 C ATOM 744 O GLU A 49 -5.806 -8.132 5.996 1.00 0.00 O ATOM 745 CB GLU A 49 -2.619 -8.591 7.258 1.00 0.00 C ATOM 746 CG GLU A 49 -1.951 -9.651 8.120 1.00 0.00 C ATOM 747 CD GLU A 49 -0.721 -9.131 8.837 1.00 0.00 C ATOM 748 OE1 GLU A 49 0.059 -8.384 8.211 1.00 0.00 O ATOM 749 OE2 GLU A 49 -0.539 -9.472 10.024 1.00 0.00 O ATOM 0 H GLU A 49 -1.964 -9.727 5.174 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.239 -9.920 6.785 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.853 -8.056 6.696 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.106 -7.862 7.906 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.666 -10.020 8.855 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.671 -10.499 7.495 1.00 0.00 H new ATOM 756 N THR A 50 -4.019 -7.000 5.227 1.00 0.00 N ATOM 757 CA THR A 50 -4.804 -5.873 4.743 1.00 0.00 C ATOM 758 C THR A 50 -5.584 -6.244 3.486 1.00 0.00 C ATOM 759 O THR A 50 -6.397 -5.462 2.993 1.00 0.00 O ATOM 760 CB THR A 50 -3.911 -4.655 4.436 1.00 0.00 C ATOM 761 OG1 THR A 50 -2.976 -4.982 3.401 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.159 -4.209 5.682 1.00 0.00 C ATOM 0 H THR A 50 -3.015 -6.912 5.072 1.00 0.00 H new ATOM 0 HA THR A 50 -5.502 -5.612 5.538 1.00 0.00 H new ATOM 0 HB THR A 50 -4.550 -3.837 4.103 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.188 -5.411 3.795 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.535 -3.348 5.442 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.873 -3.935 6.459 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.530 -5.025 6.039 1.00 0.00 H new ATOM 770 N LYS A 51 -5.333 -7.445 2.974 1.00 0.00 N ATOM 771 CA LYS A 51 -6.012 -7.922 1.776 1.00 0.00 C ATOM 772 C LYS A 51 -5.683 -7.041 0.575 1.00 0.00 C ATOM 773 O LYS A 51 -6.573 -6.641 -0.176 1.00 0.00 O ATOM 774 CB LYS A 51 -7.527 -7.951 2.001 1.00 0.00 C ATOM 775 CG LYS A 51 -7.957 -8.884 3.120 1.00 0.00 C ATOM 776 CD LYS A 51 -7.685 -10.338 2.771 1.00 0.00 C ATOM 777 CE LYS A 51 -8.310 -11.282 3.786 1.00 0.00 C ATOM 778 NZ LYS A 51 -8.424 -12.669 3.258 1.00 0.00 N ATOM 0 H LYS A 51 -4.664 -8.105 3.371 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.661 -8.933 1.569 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.872 -6.942 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.018 -8.255 1.076 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.426 -8.624 4.036 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.020 -8.750 3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.081 -10.555 1.779 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.609 -10.508 2.729 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.708 -11.288 4.695 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.299 -10.916 4.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.855 -13.281 3.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.019 -12.668 2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.478 -13.028 3.019 1.00 0.00 H new ATOM 792 N LEU A 52 -4.401 -6.743 0.399 1.00 0.00 N ATOM 793 CA LEU A 52 -3.954 -5.911 -0.712 1.00 0.00 C ATOM 794 C LEU A 52 -2.862 -6.614 -1.514 1.00 0.00 C ATOM 795 O LEU A 52 -2.415 -7.701 -1.152 1.00 0.00 O ATOM 796 CB LEU A 52 -3.438 -4.568 -0.194 1.00 0.00 C ATOM 797 CG LEU A 52 -4.390 -3.788 0.714 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.614 -2.828 1.603 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.421 -3.035 -0.115 1.00 0.00 C ATOM 0 H LEU A 52 -3.652 -7.065 1.012 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.806 -5.736 -1.369 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.510 -4.744 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.190 -3.942 -1.051 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.915 -4.498 1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.308 -2.282 2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.916 -3.390 2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.061 -2.123 0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.090 -2.486 0.548 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.913 -2.336 -0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -5.999 -3.744 -0.708 1.00 0.00 H new ATOM 811 N SER A 53 -2.437 -5.982 -2.604 1.00 0.00 N ATOM 812 CA SER A 53 -1.399 -6.547 -3.458 1.00 0.00 C ATOM 813 C SER A 53 -0.064 -5.842 -3.229 1.00 0.00 C ATOM 814 O SER A 53 0.025 -4.900 -2.442 1.00 0.00 O ATOM 815 CB SER A 53 -1.802 -6.434 -4.930 1.00 0.00 C ATOM 816 OG SER A 53 -1.703 -5.096 -5.384 1.00 0.00 O ATOM 0 H SER A 53 -2.795 -5.079 -2.916 1.00 0.00 H new ATOM 0 HA SER A 53 -1.284 -7.600 -3.200 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.162 -7.075 -5.536 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.824 -6.791 -5.059 1.00 0.00 H new ATOM 0 HG SER A 53 -1.964 -5.051 -6.327 1.00 0.00 H new ATOM 822 N ARG A 54 0.970 -6.307 -3.923 1.00 0.00 N ATOM 823 CA ARG A 54 2.299 -5.725 -3.796 1.00 0.00 C ATOM 824 C ARG A 54 2.280 -4.243 -4.161 1.00 0.00 C ATOM 825 O ARG A 54 2.745 -3.399 -3.395 1.00 0.00 O ATOM 826 CB ARG A 54 3.293 -6.470 -4.687 1.00 0.00 C ATOM 827 CG ARG A 54 3.852 -7.733 -4.055 1.00 0.00 C ATOM 828 CD ARG A 54 5.060 -7.432 -3.180 1.00 0.00 C ATOM 829 NE ARG A 54 5.784 -8.646 -2.813 1.00 0.00 N ATOM 830 CZ ARG A 54 6.684 -9.232 -3.596 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.966 -8.718 -4.785 1.00 0.00 N ATOM 832 NH2 ARG A 54 7.301 -10.334 -3.191 1.00 0.00 N ATOM 0 H ARG A 54 0.912 -7.086 -4.579 1.00 0.00 H new ATOM 0 HA ARG A 54 2.613 -5.821 -2.757 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.802 -6.730 -5.625 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.118 -5.802 -4.933 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.079 -8.214 -3.456 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.135 -8.438 -4.837 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.731 -6.755 -3.709 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.734 -6.917 -2.276 1.00 0.00 H new ATOM 0 HE ARG A 54 5.588 -9.068 -1.905 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.492 -7.872 -5.100 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.657 -9.169 -5.385 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.085 -10.733 -2.277 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.991 -10.783 -3.793 1.00 0.00 H new ATOM 846 N ARG A 55 1.743 -3.937 -5.337 1.00 0.00 N ATOM 847 CA ARG A 55 1.665 -2.558 -5.805 1.00 0.00 C ATOM 848 C ARG A 55 0.836 -1.705 -4.850 1.00 0.00 C ATOM 849 O ARG A 55 1.293 -0.664 -4.377 1.00 0.00 O ATOM 850 CB ARG A 55 1.057 -2.507 -7.208 1.00 0.00 C ATOM 851 CG ARG A 55 1.823 -3.328 -8.233 1.00 0.00 C ATOM 852 CD ARG A 55 1.154 -3.280 -9.598 1.00 0.00 C ATOM 853 NE ARG A 55 -0.108 -4.016 -9.613 1.00 0.00 N ATOM 854 CZ ARG A 55 -1.274 -3.484 -9.259 1.00 0.00 C ATOM 855 NH1 ARG A 55 -1.337 -2.221 -8.864 1.00 0.00 N ATOM 856 NH2 ARG A 55 -2.379 -4.219 -9.299 1.00 0.00 N ATOM 0 H ARG A 55 1.356 -4.625 -5.983 1.00 0.00 H new ATOM 0 HA ARG A 55 2.677 -2.155 -5.839 1.00 0.00 H new ATOM 0 HB2 ARG A 55 0.029 -2.866 -7.163 1.00 0.00 H new ATOM 0 HB3 ARG A 55 1.019 -1.470 -7.541 1.00 0.00 H new ATOM 0 HG2 ARG A 55 2.843 -2.952 -8.313 1.00 0.00 H new ATOM 0 HG3 ARG A 55 1.890 -4.362 -7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.972 -2.242 -9.877 1.00 0.00 H new ATOM 0 HD3 ARG A 55 1.827 -3.698 -10.347 1.00 0.00 H new ATOM 0 HE ARG A 55 -0.094 -4.991 -9.911 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -0.490 -1.654 -8.831 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -2.233 -1.815 -8.593 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -2.334 -5.192 -9.601 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -3.273 -3.811 -9.027 1.00 0.00 H new ATOM 870 N GLU A 56 -0.383 -2.153 -4.570 1.00 0.00 N ATOM 871 CA GLU A 56 -1.275 -1.429 -3.671 1.00 0.00 C ATOM 872 C GLU A 56 -0.508 -0.870 -2.477 1.00 0.00 C ATOM 873 O GLU A 56 -0.593 0.319 -2.172 1.00 0.00 O ATOM 874 CB GLU A 56 -2.400 -2.346 -3.187 1.00 0.00 C ATOM 875 CG GLU A 56 -3.558 -2.458 -4.165 1.00 0.00 C ATOM 876 CD GLU A 56 -4.861 -2.832 -3.485 1.00 0.00 C ATOM 877 OE1 GLU A 56 -5.044 -4.024 -3.164 1.00 0.00 O ATOM 878 OE2 GLU A 56 -5.699 -1.929 -3.275 1.00 0.00 O ATOM 0 H GLU A 56 -0.776 -3.013 -4.952 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.708 -0.595 -4.223 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -1.993 -3.340 -3.004 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.775 -1.974 -2.234 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.683 -1.508 -4.685 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.319 -3.206 -4.921 1.00 0.00 H new ATOM 885 N ILE A 57 0.239 -1.738 -1.804 1.00 0.00 N ATOM 886 CA ILE A 57 1.022 -1.333 -0.643 1.00 0.00 C ATOM 887 C ILE A 57 2.205 -0.463 -1.054 1.00 0.00 C ATOM 888 O ILE A 57 2.473 0.570 -0.441 1.00 0.00 O ATOM 889 CB ILE A 57 1.544 -2.553 0.140 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.376 -3.423 0.606 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.384 -2.102 1.325 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.808 -4.750 1.192 1.00 0.00 C ATOM 0 H ILE A 57 0.319 -2.726 -2.043 1.00 0.00 H new ATOM 0 HA ILE A 57 0.356 -0.758 0.000 1.00 0.00 H new ATOM 0 HB ILE A 57 2.175 -3.148 -0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.200 -2.875 1.352 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.289 -3.607 -0.238 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.745 -2.975 1.868 1.00 0.00 H new ATOM 0 HG22 ILE A 57 3.233 -1.519 0.968 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.776 -1.488 1.989 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.071 -5.315 1.501 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.358 -5.317 0.441 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.449 -4.575 2.056 1.00 0.00 H new ATOM 904 N ASP A 58 2.911 -0.888 -2.097 1.00 0.00 N ATOM 905 CA ASP A 58 4.064 -0.146 -2.593 1.00 0.00 C ATOM 906 C ASP A 58 3.764 1.348 -2.655 1.00 0.00 C ATOM 907 O ASP A 58 4.602 2.176 -2.295 1.00 0.00 O ATOM 908 CB ASP A 58 4.469 -0.656 -3.978 1.00 0.00 C ATOM 909 CG ASP A 58 5.477 -1.786 -3.906 1.00 0.00 C ATOM 910 OD1 ASP A 58 5.345 -2.644 -3.009 1.00 0.00 O ATOM 911 OD2 ASP A 58 6.400 -1.812 -4.748 1.00 0.00 O ATOM 0 H ASP A 58 2.705 -1.742 -2.615 1.00 0.00 H new ATOM 0 HA ASP A 58 4.891 -0.303 -1.900 1.00 0.00 H new ATOM 0 HB2 ASP A 58 3.581 -0.998 -4.510 1.00 0.00 H new ATOM 0 HB3 ASP A 58 4.890 0.166 -4.556 1.00 0.00 H new ATOM 916 N SER A 59 2.565 1.687 -3.115 1.00 0.00 N ATOM 917 CA SER A 59 2.155 3.081 -3.230 1.00 0.00 C ATOM 918 C SER A 59 1.984 3.712 -1.852 1.00 0.00 C ATOM 919 O SER A 59 2.421 4.838 -1.614 1.00 0.00 O ATOM 920 CB SER A 59 0.848 3.189 -4.017 1.00 0.00 C ATOM 921 OG SER A 59 0.412 4.534 -4.101 1.00 0.00 O ATOM 0 H SER A 59 1.859 1.014 -3.415 1.00 0.00 H new ATOM 0 HA SER A 59 2.938 3.620 -3.764 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.990 2.786 -5.020 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.079 2.584 -3.536 1.00 0.00 H new ATOM 0 HG SER A 59 1.168 5.134 -3.931 1.00 0.00 H new ATOM 927 N TRP A 60 1.346 2.979 -0.947 1.00 0.00 N ATOM 928 CA TRP A 60 1.117 3.465 0.409 1.00 0.00 C ATOM 929 C TRP A 60 2.429 3.871 1.070 1.00 0.00 C ATOM 930 O TRP A 60 2.576 4.999 1.541 1.00 0.00 O ATOM 931 CB TRP A 60 0.419 2.392 1.247 1.00 0.00 C ATOM 932 CG TRP A 60 -0.244 2.937 2.475 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.536 3.368 2.586 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.351 3.110 3.766 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.779 3.799 3.868 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.638 3.650 4.612 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.622 2.859 4.289 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.392 3.943 5.950 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.864 3.151 5.618 1.00 0.00 C ATOM 940 CH2 TRP A 60 0.862 3.688 6.436 1.00 0.00 C ATOM 0 H TRP A 60 0.978 2.045 -1.128 1.00 0.00 H new ATOM 0 HA TRP A 60 0.475 4.344 0.350 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.328 1.889 0.632 1.00 0.00 H new ATOM 0 HB3 TRP A 60 1.149 1.638 1.541 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.260 3.370 1.784 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.665 4.170 4.210 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.401 2.444 3.666 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -1.163 4.357 6.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.843 2.962 6.033 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.083 3.905 7.471 1.00 0.00 H new ATOM 951 N PHE A 61 3.381 2.944 1.105 1.00 0.00 N ATOM 952 CA PHE A 61 4.681 3.205 1.711 1.00 0.00 C ATOM 953 C PHE A 61 5.463 4.234 0.898 1.00 0.00 C ATOM 954 O PHE A 61 5.964 5.219 1.440 1.00 0.00 O ATOM 955 CB PHE A 61 5.486 1.909 1.822 1.00 0.00 C ATOM 956 CG PHE A 61 5.020 1.010 2.932 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.725 0.518 2.947 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.879 0.654 3.960 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.294 -0.310 3.966 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.455 -0.175 4.981 1.00 0.00 C ATOM 961 CZ PHE A 61 4.159 -0.657 4.985 1.00 0.00 C ATOM 0 H PHE A 61 3.276 2.005 0.721 1.00 0.00 H new ATOM 0 HA PHE A 61 4.514 3.607 2.710 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.424 1.369 0.877 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.536 2.155 1.980 1.00 0.00 H new ATOM 0 HD1 PHE A 61 3.044 0.785 2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.892 1.029 3.963 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.281 -0.685 3.965 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.135 -0.446 5.775 1.00 0.00 H new ATOM 0 HZ PHE A 61 3.824 -1.303 5.783 1.00 0.00 H new ATOM 971 N SER A 62 5.563 3.996 -0.406 1.00 0.00 N ATOM 972 CA SER A 62 6.286 4.898 -1.294 1.00 0.00 C ATOM 973 C SER A 62 5.943 6.352 -0.990 1.00 0.00 C ATOM 974 O SER A 62 6.816 7.219 -0.981 1.00 0.00 O ATOM 975 CB SER A 62 5.961 4.580 -2.755 1.00 0.00 C ATOM 976 OG SER A 62 6.777 3.528 -3.242 1.00 0.00 O ATOM 0 H SER A 62 5.152 3.186 -0.871 1.00 0.00 H new ATOM 0 HA SER A 62 7.353 4.753 -1.127 1.00 0.00 H new ATOM 0 HB2 SER A 62 4.911 4.301 -2.845 1.00 0.00 H new ATOM 0 HB3 SER A 62 6.108 5.471 -3.366 1.00 0.00 H new ATOM 0 HG SER A 62 6.335 2.669 -3.079 1.00 0.00 H new ATOM 982 N GLU A 63 4.662 6.612 -0.741 1.00 0.00 N ATOM 983 CA GLU A 63 4.202 7.960 -0.437 1.00 0.00 C ATOM 984 C GLU A 63 4.400 8.284 1.042 1.00 0.00 C ATOM 985 O GLU A 63 4.817 9.386 1.397 1.00 0.00 O ATOM 986 CB GLU A 63 2.726 8.117 -0.809 1.00 0.00 C ATOM 987 CG GLU A 63 2.504 8.529 -2.255 1.00 0.00 C ATOM 988 CD GLU A 63 2.377 7.341 -3.188 1.00 0.00 C ATOM 989 OE1 GLU A 63 3.410 6.701 -3.475 1.00 0.00 O ATOM 990 OE2 GLU A 63 1.247 7.051 -3.631 1.00 0.00 O ATOM 0 H GLU A 63 3.926 5.906 -0.744 1.00 0.00 H new ATOM 0 HA GLU A 63 4.795 8.658 -1.028 1.00 0.00 H new ATOM 0 HB2 GLU A 63 2.211 7.174 -0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.272 8.861 -0.154 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.601 9.136 -2.321 1.00 0.00 H new ATOM 0 HG3 GLU A 63 3.334 9.155 -2.582 1.00 0.00 H new ATOM 997 N ARG A 64 4.099 7.313 1.898 1.00 0.00 N ATOM 998 CA ARG A 64 4.243 7.494 3.338 1.00 0.00 C ATOM 999 C ARG A 64 5.647 7.981 3.688 1.00 0.00 C ATOM 1000 O ARG A 64 5.817 8.859 4.534 1.00 0.00 O ATOM 1001 CB ARG A 64 3.951 6.183 4.070 1.00 0.00 C ATOM 1002 CG ARG A 64 3.574 6.370 5.531 1.00 0.00 C ATOM 1003 CD ARG A 64 2.152 6.890 5.677 1.00 0.00 C ATOM 1004 NE ARG A 64 1.618 6.654 7.016 1.00 0.00 N ATOM 1005 CZ ARG A 64 1.880 7.431 8.060 1.00 0.00 C ATOM 1006 NH1 ARG A 64 2.663 8.493 7.921 1.00 0.00 N ATOM 1007 NH2 ARG A 64 1.356 7.150 9.246 1.00 0.00 N ATOM 0 H ARG A 64 3.754 6.394 1.620 1.00 0.00 H new ATOM 0 HA ARG A 64 3.525 8.249 3.657 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.140 5.664 3.558 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.829 5.540 4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.671 5.421 6.057 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.268 7.067 6.001 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.133 7.958 5.462 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.511 6.405 4.940 1.00 0.00 H new ATOM 0 HE ARG A 64 1.010 5.847 7.157 1.00 0.00 H new ATOM 0 HH11 ARG A 64 3.065 8.714 7.010 1.00 0.00 H new ATOM 0 HH12 ARG A 64 2.863 9.088 8.725 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.751 6.336 9.356 1.00 0.00 H new ATOM 0 HH22 ARG A 64 1.558 7.748 10.047 1.00 0.00 H new ATOM 1021 N ARG A 65 6.649 7.405 3.031 1.00 0.00 N ATOM 1022 CA ARG A 65 8.035 7.778 3.273 1.00 0.00 C ATOM 1023 C ARG A 65 8.256 9.263 2.997 1.00 0.00 C ATOM 1024 O ARG A 65 8.858 9.973 3.803 1.00 0.00 O ATOM 1025 CB ARG A 65 8.971 6.943 2.399 1.00 0.00 C ATOM 1026 CG ARG A 65 9.437 5.656 3.060 1.00 0.00 C ATOM 1027 CD ARG A 65 10.611 5.040 2.316 1.00 0.00 C ATOM 1028 NE ARG A 65 11.709 5.988 2.143 1.00 0.00 N ATOM 1029 CZ ARG A 65 12.491 6.396 3.137 1.00 0.00 C ATOM 1030 NH1 ARG A 65 12.299 5.939 4.366 1.00 0.00 N ATOM 1031 NH2 ARG A 65 13.469 7.261 2.899 1.00 0.00 N ATOM 0 H ARG A 65 6.525 6.678 2.327 1.00 0.00 H new ATOM 0 HA ARG A 65 8.258 7.583 4.322 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.462 6.699 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.842 7.544 2.138 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.725 5.859 4.091 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.612 4.944 3.094 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.969 4.167 2.862 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.277 4.690 1.339 1.00 0.00 H new ATOM 0 HE ARG A 65 11.885 6.357 1.208 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.549 5.272 4.551 1.00 0.00 H new ATOM 0 HH12 ARG A 65 12.901 6.254 5.127 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.620 7.612 1.953 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.069 7.574 3.662 1.00 0.00 H new