USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 381 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.357 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -1.9! X(o=-1.9!,f=-2.1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 80:sc= -1.01 USER MOD Single : A 34 LYS NZ :NH3+ -151:sc= 0 (180deg=-0.192) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 87:sc= 0.543 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.197 USER MOD Single : A 40 GLN :FLIP amide:sc= -0.064 F(o=-1.1,f=-0.064) USER MOD Single : A 50 THR OG1 : rot -70:sc= -1.03! 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 -9.098 1.166 4.547 1.00 0.00 N ATOM 286 CA THR A 21 -9.946 1.103 5.731 1.00 0.00 C ATOM 287 C THR A 21 -9.114 1.147 7.007 1.00 0.00 C ATOM 288 O THR A 21 -7.890 1.012 6.965 1.00 0.00 O ATOM 289 CB THR A 21 -10.809 -0.174 5.737 1.00 0.00 C ATOM 290 OG1 THR A 21 -11.663 -0.182 6.885 1.00 0.00 O ATOM 291 CG2 THR A 21 -9.933 -1.417 5.742 1.00 0.00 C ATOM 0 HA THR A 21 -10.600 1.974 5.698 1.00 0.00 H new ATOM 0 HB THR A 21 -11.417 -0.180 4.833 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.209 -0.996 6.881 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.563 -2.306 5.746 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.304 -1.422 4.852 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.303 -1.415 6.632 1.00 0.00 H new ATOM 299 N GLN A 22 -9.783 1.335 8.139 1.00 0.00 N ATOM 300 CA GLN A 22 -9.103 1.396 9.427 1.00 0.00 C ATOM 301 C GLN A 22 -8.331 0.108 9.697 1.00 0.00 C ATOM 302 O GLN A 22 -7.156 0.143 10.063 1.00 0.00 O ATOM 303 CB GLN A 22 -10.113 1.641 10.550 1.00 0.00 C ATOM 304 CG GLN A 22 -11.234 0.614 10.597 1.00 0.00 C ATOM 305 CD GLN A 22 -12.474 1.136 11.294 1.00 0.00 C ATOM 306 OE1 GLN A 22 -13.174 2.007 10.772 1.00 0.00 O ATOM 307 NE2 GLN A 22 -12.757 0.606 12.477 1.00 0.00 N ATOM 0 H GLN A 22 -10.795 1.448 8.191 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.395 2.224 9.396 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.589 1.638 11.506 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.546 2.634 10.427 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.491 0.316 9.581 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.882 -0.280 11.112 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.150 -0.113 12.872 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.581 0.917 12.991 1.00 0.00 H new ATOM 316 N GLY A 23 -8.997 -1.027 9.511 1.00 0.00 N ATOM 317 CA GLY A 23 -8.356 -2.309 9.738 1.00 0.00 C ATOM 318 C GLY A 23 -7.067 -2.461 8.954 1.00 0.00 C ATOM 319 O GLY A 23 -5.997 -2.634 9.537 1.00 0.00 O ATOM 0 H GLY A 23 -9.969 -1.082 9.207 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.146 -2.423 10.801 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.043 -3.109 9.461 1.00 0.00 H new ATOM 323 N GLN A 24 -7.171 -2.398 7.631 1.00 0.00 N ATOM 324 CA GLN A 24 -6.004 -2.532 6.767 1.00 0.00 C ATOM 325 C GLN A 24 -4.923 -1.527 7.152 1.00 0.00 C ATOM 326 O GLN A 24 -3.817 -1.906 7.534 1.00 0.00 O ATOM 327 CB GLN A 24 -6.402 -2.335 5.304 1.00 0.00 C ATOM 328 CG GLN A 24 -7.428 -3.341 4.811 1.00 0.00 C ATOM 329 CD GLN A 24 -7.711 -3.209 3.327 1.00 0.00 C ATOM 330 OE1 GLN A 24 -7.412 -2.184 2.716 1.00 0.00 O ATOM 331 NE2 GLN A 24 -8.291 -4.250 2.740 1.00 0.00 N ATOM 0 H GLN A 24 -8.050 -2.255 7.134 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.602 -3.537 6.895 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.802 -1.329 5.178 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.510 -2.404 4.681 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.072 -4.350 5.020 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.356 -3.209 5.367 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.521 -5.080 3.286 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.506 -4.219 1.743 1.00 0.00 H new ATOM 340 N VAL A 25 -5.251 -0.243 7.049 1.00 0.00 N ATOM 341 CA VAL A 25 -4.310 0.817 7.388 1.00 0.00 C ATOM 342 C VAL A 25 -3.678 0.576 8.754 1.00 0.00 C ATOM 343 O VAL A 25 -2.477 0.772 8.939 1.00 0.00 O ATOM 344 CB VAL A 25 -4.993 2.197 7.386 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.016 3.278 7.823 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.564 2.508 6.011 1.00 0.00 C ATOM 0 H VAL A 25 -6.163 0.088 6.733 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.532 0.805 6.624 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.817 2.175 8.100 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.517 4.246 7.815 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.661 3.061 8.830 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.169 3.302 7.137 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.043 3.487 6.029 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.760 2.511 5.275 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.299 1.749 5.742 1.00 0.00 H new ATOM 356 N LYS A 26 -4.496 0.147 9.710 1.00 0.00 N ATOM 357 CA LYS A 26 -4.019 -0.124 11.061 1.00 0.00 C ATOM 358 C LYS A 26 -2.927 -1.188 11.049 1.00 0.00 C ATOM 359 O LYS A 26 -1.970 -1.117 11.821 1.00 0.00 O ATOM 360 CB LYS A 26 -5.177 -0.577 11.952 1.00 0.00 C ATOM 361 CG LYS A 26 -4.775 -0.820 13.396 1.00 0.00 C ATOM 362 CD LYS A 26 -4.580 0.487 14.147 1.00 0.00 C ATOM 363 CE LYS A 26 -3.618 0.320 15.313 1.00 0.00 C ATOM 364 NZ LYS A 26 -3.926 1.261 16.426 1.00 0.00 N ATOM 0 H LYS A 26 -5.493 -0.020 9.574 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.599 0.798 11.463 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.962 0.178 11.925 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.602 -1.494 11.543 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.541 -1.416 13.893 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.852 -1.399 13.425 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.199 1.247 13.465 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.542 0.844 14.515 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.667 -0.705 15.680 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.597 0.487 14.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.248 1.116 17.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.855 2.240 16.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.891 1.085 16.772 1.00 0.00 H new ATOM 378 N ILE A 27 -3.075 -2.172 10.169 1.00 0.00 N ATOM 379 CA ILE A 27 -2.100 -3.249 10.056 1.00 0.00 C ATOM 380 C ILE A 27 -0.786 -2.742 9.472 1.00 0.00 C ATOM 381 O ILE A 27 0.295 -3.146 9.903 1.00 0.00 O ATOM 382 CB ILE A 27 -2.630 -4.398 9.177 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.910 -4.981 9.779 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.569 -5.479 9.024 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.739 -5.769 8.790 1.00 0.00 C ATOM 0 H ILE A 27 -3.861 -2.246 9.523 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.926 -3.624 11.064 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.864 -4.003 8.189 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.646 -5.628 10.616 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.515 -4.169 10.182 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.957 -6.284 8.401 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.681 -5.054 8.556 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.308 -5.874 10.006 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.631 -6.152 9.286 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.033 -5.121 7.964 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.151 -6.603 8.405 1.00 0.00 H new ATOM 397 N LEU A 28 -0.886 -1.854 8.489 1.00 0.00 N ATOM 398 CA LEU A 28 0.295 -1.288 7.846 1.00 0.00 C ATOM 399 C LEU A 28 0.965 -0.256 8.748 1.00 0.00 C ATOM 400 O LEU A 28 2.126 -0.408 9.127 1.00 0.00 O ATOM 401 CB LEU A 28 -0.085 -0.645 6.512 1.00 0.00 C ATOM 402 CG LEU A 28 -0.793 -1.555 5.506 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.282 -0.751 4.310 1.00 0.00 C ATOM 404 CD2 LEU A 28 0.133 -2.675 5.056 1.00 0.00 C ATOM 0 H LEU A 28 -1.773 -1.510 8.120 1.00 0.00 H new ATOM 0 HA LEU A 28 1.002 -2.098 7.664 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.730 0.210 6.714 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.822 -0.258 6.047 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.659 -2.001 5.996 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.783 -1.415 3.605 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.981 0.014 4.647 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.433 -0.275 3.819 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.387 -3.312 4.341 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.018 -2.248 4.585 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.433 -3.269 5.920 1.00 0.00 H new ATOM 416 N GLU A 29 0.223 0.792 9.089 1.00 0.00 N ATOM 417 CA GLU A 29 0.745 1.849 9.949 1.00 0.00 C ATOM 418 C GLU A 29 1.670 1.274 11.018 1.00 0.00 C ATOM 419 O GLU A 29 2.681 1.881 11.373 1.00 0.00 O ATOM 420 CB GLU A 29 -0.403 2.613 10.611 1.00 0.00 C ATOM 421 CG GLU A 29 -0.902 3.793 9.791 1.00 0.00 C ATOM 422 CD GLU A 29 -2.208 4.357 10.314 1.00 0.00 C ATOM 423 OE1 GLU A 29 -2.957 3.606 10.974 1.00 0.00 O ATOM 424 OE2 GLU A 29 -2.480 5.549 10.065 1.00 0.00 O ATOM 0 H GLU A 29 -0.740 0.933 8.784 1.00 0.00 H new ATOM 0 HA GLU A 29 1.319 2.537 9.328 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.232 1.927 10.786 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.075 2.972 11.586 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.145 4.578 9.793 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.035 3.480 8.755 1.00 0.00 H new ATOM 431 N ASP A 30 1.315 0.100 11.529 1.00 0.00 N ATOM 432 CA ASP A 30 2.113 -0.558 12.556 1.00 0.00 C ATOM 433 C ASP A 30 3.487 -0.942 12.016 1.00 0.00 C ATOM 434 O ASP A 30 4.510 -0.442 12.483 1.00 0.00 O ATOM 435 CB ASP A 30 1.389 -1.802 13.075 1.00 0.00 C ATOM 436 CG ASP A 30 2.095 -2.432 14.260 1.00 0.00 C ATOM 437 OD1 ASP A 30 3.337 -2.555 14.213 1.00 0.00 O ATOM 438 OD2 ASP A 30 1.406 -2.801 15.234 1.00 0.00 O ATOM 0 H ASP A 30 0.480 -0.415 11.249 1.00 0.00 H new ATOM 0 HA ASP A 30 2.250 0.144 13.379 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.372 -1.534 13.362 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.310 -2.534 12.272 1.00 0.00 H new ATOM 443 N SER A 31 3.501 -1.834 11.032 1.00 0.00 N ATOM 444 CA SER A 31 4.749 -2.289 10.431 1.00 0.00 C ATOM 445 C SER A 31 5.568 -1.108 9.919 1.00 0.00 C ATOM 446 O SER A 31 6.792 -1.084 10.049 1.00 0.00 O ATOM 447 CB SER A 31 4.463 -3.261 9.282 1.00 0.00 C ATOM 448 OG SER A 31 4.403 -4.597 9.749 1.00 0.00 O ATOM 0 H SER A 31 2.662 -2.256 10.634 1.00 0.00 H new ATOM 0 HA SER A 31 5.326 -2.804 11.199 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.520 -2.997 8.804 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.241 -3.172 8.524 1.00 0.00 H new ATOM 0 HG SER A 31 3.526 -4.763 10.153 1.00 0.00 H new ATOM 454 N PHE A 32 4.885 -0.129 9.337 1.00 0.00 N ATOM 455 CA PHE A 32 5.547 1.057 8.805 1.00 0.00 C ATOM 456 C PHE A 32 6.151 1.892 9.929 1.00 0.00 C ATOM 457 O PHE A 32 7.369 2.065 10.005 1.00 0.00 O ATOM 458 CB PHE A 32 4.558 1.901 8.000 1.00 0.00 C ATOM 459 CG PHE A 32 5.200 3.055 7.282 1.00 0.00 C ATOM 460 CD1 PHE A 32 5.382 4.271 7.923 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.623 2.922 5.970 1.00 0.00 C ATOM 462 CE1 PHE A 32 5.970 5.334 7.265 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.215 3.982 5.308 1.00 0.00 C ATOM 464 CZ PHE A 32 6.390 5.189 5.956 1.00 0.00 C ATOM 0 H PHE A 32 3.872 -0.133 9.221 1.00 0.00 H new ATOM 0 HA PHE A 32 6.352 0.730 8.147 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.057 1.263 7.271 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.789 2.283 8.671 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.061 4.388 8.947 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.489 1.980 5.458 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.101 6.278 7.773 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.540 3.866 4.285 1.00 0.00 H new ATOM 0 HZ PHE A 32 6.854 6.017 5.441 1.00 0.00 H new ATOM 474 N LEU A 33 5.291 2.410 10.800 1.00 0.00 N ATOM 475 CA LEU A 33 5.739 3.229 11.923 1.00 0.00 C ATOM 476 C LEU A 33 7.088 2.746 12.444 1.00 0.00 C ATOM 477 O LEU A 33 7.973 3.549 12.745 1.00 0.00 O ATOM 478 CB LEU A 33 4.703 3.198 13.047 1.00 0.00 C ATOM 479 CG LEU A 33 3.452 4.052 12.830 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.264 3.452 13.566 1.00 0.00 C ATOM 481 CD2 LEU A 33 3.697 5.483 13.285 1.00 0.00 C ATOM 0 H LEU A 33 4.281 2.278 10.751 1.00 0.00 H new ATOM 0 HA LEU A 33 5.853 4.254 11.571 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.391 2.165 13.199 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.186 3.524 13.968 1.00 0.00 H new ATOM 0 HG LEU A 33 3.224 4.066 11.764 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.383 4.072 13.401 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.075 2.446 13.192 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.482 3.408 14.633 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.797 6.076 13.123 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.950 5.489 14.345 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.520 5.911 12.713 1.00 0.00 H new ATOM 493 N LYS A 34 7.240 1.431 12.550 1.00 0.00 N ATOM 494 CA LYS A 34 8.482 0.839 13.033 1.00 0.00 C ATOM 495 C LYS A 34 9.551 0.854 11.945 1.00 0.00 C ATOM 496 O LYS A 34 10.619 1.444 12.118 1.00 0.00 O ATOM 497 CB LYS A 34 8.238 -0.596 13.504 1.00 0.00 C ATOM 498 CG LYS A 34 7.541 -0.685 14.850 1.00 0.00 C ATOM 499 CD LYS A 34 6.037 -0.519 14.710 1.00 0.00 C ATOM 500 CE LYS A 34 5.377 -0.265 16.056 1.00 0.00 C ATOM 501 NZ LYS A 34 3.950 0.134 15.908 1.00 0.00 N ATOM 0 H LYS A 34 6.517 0.753 12.307 1.00 0.00 H new ATOM 0 HA LYS A 34 8.836 1.435 13.874 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.637 -1.117 12.758 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.194 -1.117 13.564 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.760 -1.648 15.312 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.933 0.084 15.515 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.823 0.310 14.036 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.611 -1.415 14.258 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.441 -1.165 16.667 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.920 0.518 16.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.676 0.746 16.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.825 0.651 15.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.351 -0.716 15.903 1.00 0.00 H new ATOM 515 N SER A 35 9.258 0.205 10.824 1.00 0.00 N ATOM 516 CA SER A 35 10.194 0.141 9.709 1.00 0.00 C ATOM 517 C SER A 35 9.520 0.563 8.406 1.00 0.00 C ATOM 518 O SER A 35 8.706 -0.174 7.848 1.00 0.00 O ATOM 519 CB SER A 35 10.758 -1.274 9.568 1.00 0.00 C ATOM 520 OG SER A 35 12.072 -1.249 9.035 1.00 0.00 O ATOM 0 H SER A 35 8.378 -0.285 10.664 1.00 0.00 H new ATOM 0 HA SER A 35 11.011 0.832 9.915 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.766 -1.764 10.542 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.110 -1.864 8.920 1.00 0.00 H new ATOM 0 HG SER A 35 12.411 -2.165 8.956 1.00 0.00 H new ATOM 526 N SER A 36 9.861 1.757 7.930 1.00 0.00 N ATOM 527 CA SER A 36 9.286 2.280 6.696 1.00 0.00 C ATOM 528 C SER A 36 9.453 1.284 5.554 1.00 0.00 C ATOM 529 O SER A 36 8.515 1.027 4.798 1.00 0.00 O ATOM 530 CB SER A 36 9.944 3.611 6.328 1.00 0.00 C ATOM 531 OG SER A 36 11.355 3.533 6.443 1.00 0.00 O ATOM 0 H SER A 36 10.532 2.380 8.380 1.00 0.00 H new ATOM 0 HA SER A 36 8.221 2.442 6.860 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.674 3.884 5.308 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.566 4.399 6.979 1.00 0.00 H new ATOM 0 HG SER A 36 11.734 3.198 5.604 1.00 0.00 H new ATOM 537 N PHE A 37 10.653 0.726 5.433 1.00 0.00 N ATOM 538 CA PHE A 37 10.945 -0.242 4.382 1.00 0.00 C ATOM 539 C PHE A 37 10.848 -1.669 4.915 1.00 0.00 C ATOM 540 O PHE A 37 11.748 -2.169 5.588 1.00 0.00 O ATOM 541 CB PHE A 37 12.340 0.005 3.805 1.00 0.00 C ATOM 542 CG PHE A 37 12.471 1.324 3.097 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.075 1.458 1.776 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.989 2.429 3.754 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.194 2.670 1.121 1.00 0.00 C ATOM 546 CE2 PHE A 37 13.109 3.643 3.105 1.00 0.00 C ATOM 547 CZ PHE A 37 12.712 3.763 1.787 1.00 0.00 C ATOM 0 H PHE A 37 11.440 0.928 6.050 1.00 0.00 H new ATOM 0 HA PHE A 37 10.205 -0.117 3.591 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.071 -0.039 4.612 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.584 -0.798 3.109 1.00 0.00 H new ATOM 0 HD1 PHE A 37 11.669 0.606 1.252 1.00 0.00 H new ATOM 0 HD2 PHE A 37 13.302 2.340 4.784 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.883 2.761 0.091 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.513 4.498 3.628 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.807 4.711 1.278 1.00 0.00 H new ATOM 557 N PRO A 38 9.729 -2.340 4.606 1.00 0.00 N ATOM 558 CA PRO A 38 9.487 -3.719 5.042 1.00 0.00 C ATOM 559 C PRO A 38 10.397 -4.718 4.339 1.00 0.00 C ATOM 560 O PRO A 38 11.251 -4.338 3.536 1.00 0.00 O ATOM 561 CB PRO A 38 8.026 -3.962 4.656 1.00 0.00 C ATOM 562 CG PRO A 38 7.770 -3.020 3.530 1.00 0.00 C ATOM 563 CD PRO A 38 8.614 -1.806 3.806 1.00 0.00 C ATOM 0 HA PRO A 38 9.689 -3.851 6.105 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.864 -4.996 4.352 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.357 -3.768 5.495 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.037 -3.472 2.575 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.714 -2.757 3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.966 -1.344 2.884 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.057 -1.045 4.352 1.00 0.00 H new ATOM 571 N THR A 39 10.212 -5.998 4.644 1.00 0.00 N ATOM 572 CA THR A 39 11.017 -7.054 4.041 1.00 0.00 C ATOM 573 C THR A 39 10.157 -7.989 3.199 1.00 0.00 C ATOM 574 O THR A 39 8.939 -7.829 3.127 1.00 0.00 O ATOM 575 CB THR A 39 11.755 -7.878 5.112 1.00 0.00 C ATOM 576 OG1 THR A 39 10.908 -8.927 5.594 1.00 0.00 O ATOM 577 CG2 THR A 39 12.186 -6.996 6.274 1.00 0.00 C ATOM 0 H THR A 39 9.511 -6.330 5.306 1.00 0.00 H new ATOM 0 HA THR A 39 11.751 -6.565 3.400 1.00 0.00 H new ATOM 0 HB THR A 39 12.645 -8.310 4.654 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.386 -9.447 6.274 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.705 -7.601 7.017 1.00 0.00 H new ATOM 0 HG22 THR A 39 12.855 -6.216 5.910 1.00 0.00 H new ATOM 0 HG23 THR A 39 11.308 -6.538 6.728 1.00 0.00 H new ATOM 585 N GLN A 40 10.798 -8.965 2.567 1.00 0.00 N ATOM 586 CA GLN A 40 10.090 -9.927 1.729 1.00 0.00 C ATOM 587 C GLN A 40 9.072 -10.714 2.546 1.00 0.00 C ATOM 588 O GLN A 40 8.018 -11.099 2.039 1.00 0.00 O ATOM 589 CB GLN A 40 11.082 -10.885 1.067 1.00 0.00 C ATOM 590 CG GLN A 40 11.928 -10.235 -0.015 1.00 0.00 C ATOM 591 CD GLN A 40 11.147 -9.970 -1.287 1.00 0.00 C ATOM 592 OE1 GLN A 40 10.429 -8.854 -1.319 1.00 0.00 O flip ATOM 593 NE2 GLN A 40 11.189 -10.759 -2.231 1.00 0.00 N flip ATOM 0 H GLN A 40 11.806 -9.112 2.618 1.00 0.00 H new ATOM 0 HA GLN A 40 9.558 -9.375 0.955 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.740 -11.298 1.831 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.533 -11.721 0.634 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.332 -9.295 0.361 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.777 -10.879 -0.242 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.754 -11.605 -2.164 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.659 -10.566 -3.081 1.00 0.00 H new ATOM 602 N ALA A 41 9.392 -10.950 3.814 1.00 0.00 N ATOM 603 CA ALA A 41 8.504 -11.690 4.702 1.00 0.00 C ATOM 604 C ALA A 41 7.408 -10.788 5.257 1.00 0.00 C ATOM 605 O ALA A 41 6.224 -11.109 5.166 1.00 0.00 O ATOM 606 CB ALA A 41 9.298 -12.320 5.837 1.00 0.00 C ATOM 0 H ALA A 41 10.260 -10.639 4.250 1.00 0.00 H new ATOM 0 HA ALA A 41 8.028 -12.482 4.123 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.622 -12.869 6.492 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.041 -13.004 5.426 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.801 -11.539 6.407 1.00 0.00 H new ATOM 612 N GLU A 42 7.811 -9.659 5.833 1.00 0.00 N ATOM 613 CA GLU A 42 6.860 -8.712 6.405 1.00 0.00 C ATOM 614 C GLU A 42 5.694 -8.470 5.451 1.00 0.00 C ATOM 615 O GLU A 42 4.552 -8.828 5.744 1.00 0.00 O ATOM 616 CB GLU A 42 7.556 -7.388 6.723 1.00 0.00 C ATOM 617 CG GLU A 42 6.755 -6.487 7.648 1.00 0.00 C ATOM 618 CD GLU A 42 6.474 -7.130 8.992 1.00 0.00 C ATOM 619 OE1 GLU A 42 7.436 -7.343 9.759 1.00 0.00 O ATOM 620 OE2 GLU A 42 5.293 -7.421 9.276 1.00 0.00 O ATOM 0 H GLU A 42 8.788 -9.378 5.916 1.00 0.00 H new ATOM 0 HA GLU A 42 6.469 -9.140 7.328 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.523 -7.596 7.180 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.751 -6.857 5.791 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.299 -5.555 7.802 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.811 -6.229 7.169 1.00 0.00 H new ATOM 627 N LEU A 43 5.988 -7.858 4.310 1.00 0.00 N ATOM 628 CA LEU A 43 4.965 -7.566 3.311 1.00 0.00 C ATOM 629 C LEU A 43 4.040 -8.763 3.113 1.00 0.00 C ATOM 630 O LEU A 43 2.826 -8.656 3.284 1.00 0.00 O ATOM 631 CB LEU A 43 5.616 -7.185 1.980 1.00 0.00 C ATOM 632 CG LEU A 43 6.072 -5.731 1.847 1.00 0.00 C ATOM 633 CD1 LEU A 43 6.963 -5.562 0.627 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.870 -4.802 1.767 1.00 0.00 C ATOM 0 H LEU A 43 6.927 -7.554 4.053 1.00 0.00 H new ATOM 0 HA LEU A 43 4.371 -6.726 3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.479 -7.831 1.823 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.909 -7.398 1.179 1.00 0.00 H new ATOM 0 HG LEU A 43 6.651 -5.467 2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.278 -4.522 0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.841 -6.200 0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.410 -5.843 -0.269 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.212 -3.771 1.673 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.265 -5.064 0.899 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.271 -4.904 2.672 1.00 0.00 H new ATOM 646 N ASP A 44 4.623 -9.902 2.756 1.00 0.00 N ATOM 647 CA ASP A 44 3.851 -11.121 2.539 1.00 0.00 C ATOM 648 C ASP A 44 2.743 -11.254 3.579 1.00 0.00 C ATOM 649 O ASP A 44 1.649 -11.730 3.276 1.00 0.00 O ATOM 650 CB ASP A 44 4.767 -12.345 2.590 1.00 0.00 C ATOM 651 CG ASP A 44 5.343 -12.694 1.233 1.00 0.00 C ATOM 652 OD1 ASP A 44 5.975 -11.814 0.612 1.00 0.00 O ATOM 653 OD2 ASP A 44 5.162 -13.848 0.792 1.00 0.00 O ATOM 0 H ASP A 44 5.627 -10.007 2.611 1.00 0.00 H new ATOM 0 HA ASP A 44 3.392 -11.062 1.552 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.581 -12.157 3.290 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.208 -13.198 2.974 1.00 0.00 H new ATOM 658 N ARG A 45 3.034 -10.833 4.805 1.00 0.00 N ATOM 659 CA ARG A 45 2.063 -10.909 5.889 1.00 0.00 C ATOM 660 C ARG A 45 1.122 -9.708 5.861 1.00 0.00 C ATOM 661 O ARG A 45 -0.052 -9.817 6.216 1.00 0.00 O ATOM 662 CB ARG A 45 2.780 -10.976 7.240 1.00 0.00 C ATOM 663 CG ARG A 45 1.890 -11.447 8.379 1.00 0.00 C ATOM 664 CD ARG A 45 1.196 -10.280 9.063 1.00 0.00 C ATOM 665 NE ARG A 45 2.091 -9.565 9.969 1.00 0.00 N ATOM 666 CZ ARG A 45 2.437 -10.020 11.169 1.00 0.00 C ATOM 667 NH1 ARG A 45 1.968 -11.182 11.602 1.00 0.00 N ATOM 668 NH2 ARG A 45 3.256 -9.314 11.936 1.00 0.00 N ATOM 0 H ARG A 45 3.935 -10.436 5.072 1.00 0.00 H new ATOM 0 HA ARG A 45 1.473 -11.815 5.752 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.634 -11.648 7.156 1.00 0.00 H new ATOM 0 HB3 ARG A 45 3.174 -9.989 7.482 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.143 -12.142 7.995 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.489 -11.994 9.108 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.818 -9.590 8.308 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.334 -10.647 9.620 1.00 0.00 H new ATOM 0 HE ARG A 45 2.471 -8.669 9.665 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.340 -11.730 11.014 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.235 -11.528 12.523 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.621 -8.421 11.605 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.521 -9.664 12.857 1.00 0.00 H new ATOM 682 N LEU A 46 1.645 -8.562 5.437 1.00 0.00 N ATOM 683 CA LEU A 46 0.853 -7.340 5.363 1.00 0.00 C ATOM 684 C LEU A 46 -0.228 -7.458 4.293 1.00 0.00 C ATOM 685 O LEU A 46 -1.389 -7.120 4.530 1.00 0.00 O ATOM 686 CB LEU A 46 1.754 -6.141 5.064 1.00 0.00 C ATOM 687 CG LEU A 46 2.918 -5.919 6.030 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.733 -4.705 5.614 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.405 -5.757 7.454 1.00 0.00 C ATOM 0 H LEU A 46 2.615 -8.454 5.139 1.00 0.00 H new ATOM 0 HA LEU A 46 0.370 -7.190 6.328 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.159 -6.258 4.059 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.138 -5.242 5.056 1.00 0.00 H new ATOM 0 HG LEU A 46 3.566 -6.795 5.995 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.557 -4.563 6.313 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.131 -4.860 4.611 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.096 -3.820 5.619 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.247 -5.600 8.128 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.735 -4.899 7.504 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.865 -6.656 7.751 1.00 0.00 H new ATOM 701 N ARG A 47 0.159 -7.941 3.118 1.00 0.00 N ATOM 702 CA ARG A 47 -0.778 -8.104 2.012 1.00 0.00 C ATOM 703 C ARG A 47 -1.950 -8.992 2.419 1.00 0.00 C ATOM 704 O ARG A 47 -3.094 -8.542 2.473 1.00 0.00 O ATOM 705 CB ARG A 47 -0.066 -8.702 0.797 1.00 0.00 C ATOM 706 CG ARG A 47 0.829 -7.715 0.066 1.00 0.00 C ATOM 707 CD ARG A 47 1.480 -8.350 -1.153 1.00 0.00 C ATOM 708 NE ARG A 47 2.452 -9.374 -0.784 1.00 0.00 N ATOM 709 CZ ARG A 47 2.808 -10.372 -1.585 1.00 0.00 C ATOM 710 NH1 ARG A 47 2.273 -10.481 -2.793 1.00 0.00 N ATOM 711 NH2 ARG A 47 3.701 -11.266 -1.176 1.00 0.00 N ATOM 0 H ARG A 47 1.115 -8.227 2.906 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.166 -7.120 1.748 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.534 -9.552 1.121 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.813 -9.085 0.102 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.242 -6.850 -0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.601 -7.351 0.744 1.00 0.00 H new ATOM 0 HD2 ARG A 47 0.710 -8.792 -1.786 1.00 0.00 H new ATOM 0 HD3 ARG A 47 1.973 -7.578 -1.744 1.00 0.00 H new ATOM 0 HE ARG A 47 2.882 -9.320 0.140 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.586 -9.797 -3.110 1.00 0.00 H new ATOM 0 HH12 ARG A 47 2.549 -11.249 -3.406 1.00 0.00 H new ATOM 0 HH21 ARG A 47 4.114 -11.186 -0.247 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.974 -12.032 -1.791 1.00 0.00 H new ATOM 725 N VAL A 48 -1.655 -10.258 2.701 1.00 0.00 N ATOM 726 CA VAL A 48 -2.684 -11.210 3.103 1.00 0.00 C ATOM 727 C VAL A 48 -3.538 -10.650 4.235 1.00 0.00 C ATOM 728 O VAL A 48 -4.766 -10.704 4.183 1.00 0.00 O ATOM 729 CB VAL A 48 -2.065 -12.547 3.554 1.00 0.00 C ATOM 730 CG1 VAL A 48 -0.899 -12.304 4.498 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.119 -13.426 4.211 1.00 0.00 C ATOM 0 H VAL A 48 -0.713 -10.647 2.658 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.313 -11.385 2.230 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.686 -13.068 2.674 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.475 -13.260 4.806 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.136 -11.715 3.989 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.249 -11.763 5.377 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.665 -14.366 4.524 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.529 -12.914 5.082 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.919 -13.628 3.499 1.00 0.00 H new ATOM 741 N GLU A 49 -2.879 -10.114 5.257 1.00 0.00 N ATOM 742 CA GLU A 49 -3.579 -9.544 6.403 1.00 0.00 C ATOM 743 C GLU A 49 -4.571 -8.475 5.957 1.00 0.00 C ATOM 744 O GLU A 49 -5.781 -8.614 6.147 1.00 0.00 O ATOM 745 CB GLU A 49 -2.580 -8.947 7.395 1.00 0.00 C ATOM 746 CG GLU A 49 -1.902 -9.983 8.277 1.00 0.00 C ATOM 747 CD GLU A 49 -2.855 -10.612 9.274 1.00 0.00 C ATOM 748 OE1 GLU A 49 -3.654 -9.868 9.881 1.00 0.00 O ATOM 749 OE2 GLU A 49 -2.801 -11.847 9.450 1.00 0.00 O ATOM 0 H GLU A 49 -1.862 -10.062 5.315 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.131 -10.345 6.894 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.817 -8.398 6.843 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.097 -8.226 8.028 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.471 -10.763 7.650 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.077 -9.514 8.814 1.00 0.00 H new ATOM 756 N THR A 50 -4.052 -7.404 5.364 1.00 0.00 N ATOM 757 CA THR A 50 -4.890 -6.309 4.892 1.00 0.00 C ATOM 758 C THR A 50 -5.653 -6.703 3.632 1.00 0.00 C ATOM 759 O THR A 50 -6.485 -5.945 3.135 1.00 0.00 O ATOM 760 CB THR A 50 -4.055 -5.048 4.599 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.186 -5.284 3.487 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.235 -4.648 5.816 1.00 0.00 C ATOM 0 H THR A 50 -3.054 -7.272 5.199 1.00 0.00 H new ATOM 0 HA THR A 50 -5.600 -6.089 5.689 1.00 0.00 H new ATOM 0 HB THR A 50 -4.738 -4.234 4.358 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.485 -5.917 3.748 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.654 -3.755 5.586 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.903 -4.440 6.652 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.560 -5.461 6.083 1.00 0.00 H new ATOM 770 N LYS A 51 -5.366 -7.896 3.121 1.00 0.00 N ATOM 771 CA LYS A 51 -6.025 -8.394 1.920 1.00 0.00 C ATOM 772 C LYS A 51 -5.732 -7.492 0.725 1.00 0.00 C ATOM 773 O LYS A 51 -6.632 -7.152 -0.046 1.00 0.00 O ATOM 774 CB LYS A 51 -7.536 -8.485 2.144 1.00 0.00 C ATOM 775 CG LYS A 51 -7.925 -9.391 3.300 1.00 0.00 C ATOM 776 CD LYS A 51 -7.728 -10.857 2.951 1.00 0.00 C ATOM 777 CE LYS A 51 -8.558 -11.761 3.847 1.00 0.00 C ATOM 778 NZ LYS A 51 -8.723 -13.121 3.266 1.00 0.00 N ATOM 0 H LYS A 51 -4.680 -8.536 3.521 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.634 -9.389 1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.929 -7.485 2.329 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.009 -8.850 1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.327 -9.141 4.176 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.968 -9.216 3.565 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.003 -11.024 1.910 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.674 -11.116 3.048 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.082 -11.839 4.824 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.539 -11.313 4.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.295 -13.706 3.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.201 -13.049 2.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.789 -13.560 3.138 1.00 0.00 H new ATOM 792 N LEU A 52 -4.469 -7.107 0.576 1.00 0.00 N ATOM 793 CA LEU A 52 -4.057 -6.245 -0.527 1.00 0.00 C ATOM 794 C LEU A 52 -2.929 -6.888 -1.327 1.00 0.00 C ATOM 795 O LEU A 52 -2.385 -7.919 -0.933 1.00 0.00 O ATOM 796 CB LEU A 52 -3.610 -4.883 0.004 1.00 0.00 C ATOM 797 CG LEU A 52 -4.651 -4.099 0.806 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.975 -3.059 1.686 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.657 -3.440 -0.126 1.00 0.00 C ATOM 0 H LEU A 52 -3.713 -7.378 1.205 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.913 -6.106 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.732 -5.031 0.633 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.296 -4.271 -0.842 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.186 -4.797 1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.731 -2.512 2.249 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.295 -3.555 2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.413 -2.364 1.062 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.390 -2.887 0.462 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.138 -2.755 -0.796 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.165 -4.205 -0.712 1.00 0.00 H new ATOM 811 N SER A 53 -2.583 -6.269 -2.451 1.00 0.00 N ATOM 812 CA SER A 53 -1.520 -6.782 -3.309 1.00 0.00 C ATOM 813 C SER A 53 -0.265 -5.923 -3.190 1.00 0.00 C ATOM 814 O SER A 53 -0.307 -4.812 -2.661 1.00 0.00 O ATOM 815 CB SER A 53 -1.987 -6.824 -4.766 1.00 0.00 C ATOM 816 OG SER A 53 -2.930 -7.862 -4.969 1.00 0.00 O ATOM 0 H SER A 53 -3.022 -5.413 -2.789 1.00 0.00 H new ATOM 0 HA SER A 53 -1.279 -7.794 -2.983 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.432 -5.866 -5.036 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.129 -6.974 -5.422 1.00 0.00 H new ATOM 0 HG SER A 53 -3.214 -7.867 -5.907 1.00 0.00 H new ATOM 822 N ARG A 54 0.852 -6.446 -3.687 1.00 0.00 N ATOM 823 CA ARG A 54 2.120 -5.728 -3.636 1.00 0.00 C ATOM 824 C ARG A 54 1.950 -4.289 -4.114 1.00 0.00 C ATOM 825 O ARG A 54 2.308 -3.344 -3.410 1.00 0.00 O ATOM 826 CB ARG A 54 3.168 -6.440 -4.493 1.00 0.00 C ATOM 827 CG ARG A 54 3.534 -7.825 -3.982 1.00 0.00 C ATOM 828 CD ARG A 54 4.651 -7.763 -2.954 1.00 0.00 C ATOM 829 NE ARG A 54 5.410 -9.009 -2.893 1.00 0.00 N ATOM 830 CZ ARG A 54 6.659 -9.089 -2.450 1.00 0.00 C ATOM 831 NH1 ARG A 54 7.288 -7.999 -2.029 1.00 0.00 N ATOM 832 NH2 ARG A 54 7.283 -10.261 -2.425 1.00 0.00 N ATOM 0 H ARG A 54 0.904 -7.364 -4.129 1.00 0.00 H new ATOM 0 HA ARG A 54 2.458 -5.711 -2.600 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.794 -6.526 -5.513 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.069 -5.827 -4.534 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.656 -8.294 -3.538 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.842 -8.453 -4.818 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.323 -6.941 -3.199 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.229 -7.548 -1.973 1.00 0.00 H new ATOM 0 HE ARG A 54 4.955 -9.866 -3.208 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.812 -7.097 -2.045 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.248 -8.063 -1.689 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.803 -11.101 -2.746 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.243 -10.321 -2.084 1.00 0.00 H new ATOM 846 N ARG A 55 1.402 -4.130 -5.314 1.00 0.00 N ATOM 847 CA ARG A 55 1.186 -2.807 -5.886 1.00 0.00 C ATOM 848 C ARG A 55 0.325 -1.949 -4.965 1.00 0.00 C ATOM 849 O ARG A 55 0.629 -0.781 -4.724 1.00 0.00 O ATOM 850 CB ARG A 55 0.522 -2.924 -7.260 1.00 0.00 C ATOM 851 CG ARG A 55 1.333 -3.729 -8.262 1.00 0.00 C ATOM 852 CD ARG A 55 2.485 -2.916 -8.830 1.00 0.00 C ATOM 853 NE ARG A 55 2.073 -2.112 -9.978 1.00 0.00 N ATOM 854 CZ ARG A 55 2.868 -1.237 -10.586 1.00 0.00 C ATOM 855 NH1 ARG A 55 4.109 -1.056 -10.158 1.00 0.00 N ATOM 856 NH2 ARG A 55 2.420 -0.544 -11.625 1.00 0.00 N ATOM 0 H ARG A 55 1.099 -4.901 -5.909 1.00 0.00 H new ATOM 0 HA ARG A 55 2.157 -2.325 -5.999 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -0.458 -3.387 -7.142 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.356 -1.924 -7.660 1.00 0.00 H new ATOM 0 HG2 ARG A 55 1.722 -4.625 -7.780 1.00 0.00 H new ATOM 0 HG3 ARG A 55 0.685 -4.060 -9.074 1.00 0.00 H new ATOM 0 HD2 ARG A 55 2.885 -2.263 -8.054 1.00 0.00 H new ATOM 0 HD3 ARG A 55 3.290 -3.587 -9.128 1.00 0.00 H new ATOM 0 HE ARG A 55 1.124 -2.228 -10.332 1.00 0.00 H new ATOM 0 HH11 ARG A 55 4.456 -1.589 -9.360 1.00 0.00 H new ATOM 0 HH12 ARG A 55 4.717 -0.384 -10.626 1.00 0.00 H new ATOM 0 HH21 ARG A 55 1.466 -0.683 -11.957 1.00 0.00 H new ATOM 0 HH22 ARG A 55 3.030 0.127 -12.091 1.00 0.00 H new ATOM 870 N GLU A 56 -0.752 -2.537 -4.452 1.00 0.00 N ATOM 871 CA GLU A 56 -1.657 -1.827 -3.557 1.00 0.00 C ATOM 872 C GLU A 56 -0.886 -1.143 -2.432 1.00 0.00 C ATOM 873 O GLU A 56 -0.907 0.082 -2.307 1.00 0.00 O ATOM 874 CB GLU A 56 -2.690 -2.790 -2.969 1.00 0.00 C ATOM 875 CG GLU A 56 -3.669 -3.334 -3.996 1.00 0.00 C ATOM 876 CD GLU A 56 -4.356 -2.237 -4.785 1.00 0.00 C ATOM 877 OE1 GLU A 56 -3.797 -1.813 -5.819 1.00 0.00 O ATOM 878 OE2 GLU A 56 -5.450 -1.803 -4.370 1.00 0.00 O ATOM 0 H GLU A 56 -1.018 -3.503 -4.641 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.173 -1.062 -4.138 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.170 -3.624 -2.498 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.247 -2.278 -2.185 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.139 -3.994 -4.683 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.422 -3.939 -3.490 1.00 0.00 H new ATOM 885 N ILE A 57 -0.206 -1.942 -1.618 1.00 0.00 N ATOM 886 CA ILE A 57 0.572 -1.414 -0.504 1.00 0.00 C ATOM 887 C ILE A 57 1.657 -0.462 -0.995 1.00 0.00 C ATOM 888 O ILE A 57 1.779 0.662 -0.507 1.00 0.00 O ATOM 889 CB ILE A 57 1.228 -2.546 0.310 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.163 -3.512 0.830 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.035 -1.967 1.463 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.736 -4.771 1.443 1.00 0.00 C ATOM 0 H ILE A 57 -0.178 -2.958 -1.709 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.122 -0.871 0.137 1.00 0.00 H new ATOM 0 HB ILE A 57 1.905 -3.099 -0.341 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.447 -3.001 1.574 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.499 -3.786 0.009 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.493 -2.778 2.030 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.814 -1.314 1.070 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.377 -1.394 2.116 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.077 -5.409 1.790 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.323 -5.305 0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.375 -4.507 2.286 1.00 0.00 H new ATOM 904 N ASP A 58 2.444 -0.918 -1.965 1.00 0.00 N ATOM 905 CA ASP A 58 3.517 -0.105 -2.525 1.00 0.00 C ATOM 906 C ASP A 58 3.114 1.364 -2.578 1.00 0.00 C ATOM 907 O ASP A 58 3.917 2.250 -2.282 1.00 0.00 O ATOM 908 CB ASP A 58 3.882 -0.599 -3.925 1.00 0.00 C ATOM 909 CG ASP A 58 5.152 0.039 -4.452 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.247 -0.458 -4.116 1.00 0.00 O ATOM 911 OD2 ASP A 58 5.050 1.036 -5.197 1.00 0.00 O ATOM 0 H ASP A 58 2.358 -1.846 -2.379 1.00 0.00 H new ATOM 0 HA ASP A 58 4.388 -0.200 -1.877 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.005 -1.682 -3.904 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.060 -0.384 -4.608 1.00 0.00 H new ATOM 916 N SER A 59 1.867 1.617 -2.961 1.00 0.00 N ATOM 917 CA SER A 59 1.358 2.981 -3.058 1.00 0.00 C ATOM 918 C SER A 59 1.354 3.658 -1.691 1.00 0.00 C ATOM 919 O SER A 59 1.919 4.739 -1.520 1.00 0.00 O ATOM 920 CB SER A 59 -0.055 2.980 -3.644 1.00 0.00 C ATOM 921 OG SER A 59 -0.435 4.281 -4.059 1.00 0.00 O ATOM 0 H SER A 59 1.190 0.896 -3.209 1.00 0.00 H new ATOM 0 HA SER A 59 2.017 3.542 -3.720 1.00 0.00 H new ATOM 0 HB2 SER A 59 -0.100 2.297 -4.492 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.761 2.611 -2.900 1.00 0.00 H new ATOM 0 HG SER A 59 -1.341 4.254 -4.431 1.00 0.00 H new ATOM 927 N TRP A 60 0.712 3.016 -0.722 1.00 0.00 N ATOM 928 CA TRP A 60 0.633 3.556 0.631 1.00 0.00 C ATOM 929 C TRP A 60 2.017 3.931 1.149 1.00 0.00 C ATOM 930 O TRP A 60 2.244 5.063 1.578 1.00 0.00 O ATOM 931 CB TRP A 60 -0.018 2.540 1.571 1.00 0.00 C ATOM 932 CG TRP A 60 -0.450 3.132 2.877 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.640 3.747 3.145 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.304 3.165 4.095 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.671 4.162 4.456 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.490 3.815 5.059 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.572 2.707 4.463 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.055 4.020 6.366 1.00 0.00 C ATOM 939 CZ3 TRP A 60 2.002 2.910 5.761 1.00 0.00 C ATOM 940 CH2 TRP A 60 1.190 3.561 6.699 1.00 0.00 C ATOM 0 H TRP A 60 0.239 2.121 -0.847 1.00 0.00 H new ATOM 0 HA TRP A 60 0.020 4.457 0.600 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.884 2.100 1.076 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.686 1.730 1.762 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.439 3.887 2.432 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.446 4.649 4.906 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.204 2.204 3.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.678 4.523 7.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.980 2.561 6.057 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.554 3.703 7.706 1.00 0.00 H new ATOM 951 N PHE A 61 2.940 2.976 1.103 1.00 0.00 N ATOM 952 CA PHE A 61 4.302 3.207 1.570 1.00 0.00 C ATOM 953 C PHE A 61 4.997 4.263 0.715 1.00 0.00 C ATOM 954 O PHE A 61 5.646 5.171 1.237 1.00 0.00 O ATOM 955 CB PHE A 61 5.102 1.903 1.540 1.00 0.00 C ATOM 956 CG PHE A 61 4.766 0.967 2.665 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.481 0.470 2.808 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.733 0.586 3.580 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.166 -0.392 3.843 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.425 -0.276 4.616 1.00 0.00 C ATOM 961 CZ PHE A 61 4.140 -0.764 4.748 1.00 0.00 C ATOM 0 H PHE A 61 2.770 2.035 0.747 1.00 0.00 H new ATOM 0 HA PHE A 61 4.252 3.570 2.596 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.922 1.397 0.591 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.166 2.138 1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.716 0.759 2.103 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.739 0.967 3.483 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.160 -0.773 3.943 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.189 -0.568 5.322 1.00 0.00 H new ATOM 0 HZ PHE A 61 3.897 -1.436 5.558 1.00 0.00 H new ATOM 971 N SER A 62 4.858 4.137 -0.601 1.00 0.00 N ATOM 972 CA SER A 62 5.475 5.078 -1.528 1.00 0.00 C ATOM 973 C SER A 62 5.309 6.512 -1.039 1.00 0.00 C ATOM 974 O SER A 62 6.251 7.303 -1.069 1.00 0.00 O ATOM 975 CB SER A 62 4.864 4.926 -2.922 1.00 0.00 C ATOM 976 OG SER A 62 5.402 5.881 -3.822 1.00 0.00 O ATOM 0 H SER A 62 4.324 3.393 -1.049 1.00 0.00 H new ATOM 0 HA SER A 62 6.540 4.854 -1.580 1.00 0.00 H new ATOM 0 HB2 SER A 62 5.053 3.921 -3.298 1.00 0.00 H new ATOM 0 HB3 SER A 62 3.782 5.046 -2.863 1.00 0.00 H new ATOM 0 HG SER A 62 4.997 5.762 -4.706 1.00 0.00 H new ATOM 982 N GLU A 63 4.101 6.841 -0.589 1.00 0.00 N ATOM 983 CA GLU A 63 3.809 8.181 -0.096 1.00 0.00 C ATOM 984 C GLU A 63 4.162 8.304 1.384 1.00 0.00 C ATOM 985 O GLU A 63 4.805 9.268 1.802 1.00 0.00 O ATOM 986 CB GLU A 63 2.331 8.517 -0.308 1.00 0.00 C ATOM 987 CG GLU A 63 2.048 9.207 -1.631 1.00 0.00 C ATOM 988 CD GLU A 63 2.106 10.719 -1.525 1.00 0.00 C ATOM 989 OE1 GLU A 63 1.236 11.298 -0.843 1.00 0.00 O ATOM 990 OE2 GLU A 63 3.022 11.321 -2.124 1.00 0.00 O ATOM 0 H GLU A 63 3.310 6.198 -0.556 1.00 0.00 H new ATOM 0 HA GLU A 63 4.419 8.888 -0.659 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.747 7.598 -0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.992 9.158 0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.771 8.871 -2.374 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.062 8.909 -1.988 1.00 0.00 H new ATOM 997 N ARG A 64 3.737 7.322 2.172 1.00 0.00 N ATOM 998 CA ARG A 64 4.007 7.320 3.605 1.00 0.00 C ATOM 999 C ARG A 64 5.439 7.762 3.889 1.00 0.00 C ATOM 1000 O ARG A 64 5.703 8.452 4.874 1.00 0.00 O ATOM 1001 CB ARG A 64 3.767 5.926 4.188 1.00 0.00 C ATOM 1002 CG ARG A 64 3.390 5.940 5.661 1.00 0.00 C ATOM 1003 CD ARG A 64 2.083 6.680 5.895 1.00 0.00 C ATOM 1004 NE ARG A 64 1.588 6.498 7.258 1.00 0.00 N ATOM 1005 CZ ARG A 64 0.669 7.279 7.816 1.00 0.00 C ATOM 1006 NH1 ARG A 64 0.148 8.287 7.132 1.00 0.00 N ATOM 1007 NH2 ARG A 64 0.270 7.050 9.061 1.00 0.00 N ATOM 0 H ARG A 64 3.204 6.517 1.842 1.00 0.00 H new ATOM 0 HA ARG A 64 3.326 8.027 4.079 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.974 5.436 3.623 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.668 5.326 4.058 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.300 4.916 6.024 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.185 6.413 6.237 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.228 7.743 5.701 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.334 6.326 5.187 1.00 0.00 H new ATOM 0 HE ARG A 64 1.969 5.730 7.811 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.452 8.465 6.175 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.557 8.885 7.563 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.669 6.274 9.590 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.435 7.650 9.489 1.00 0.00 H new ATOM 1021 N ARG A 65 6.360 7.359 3.020 1.00 0.00 N ATOM 1022 CA ARG A 65 7.766 7.712 3.179 1.00 0.00 C ATOM 1023 C ARG A 65 7.962 9.223 3.079 1.00 0.00 C ATOM 1024 O ARG A 65 8.771 9.803 3.804 1.00 0.00 O ATOM 1025 CB ARG A 65 8.614 7.006 2.119 1.00 0.00 C ATOM 1026 CG ARG A 65 8.968 5.572 2.478 1.00 0.00 C ATOM 1027 CD ARG A 65 10.282 5.496 3.239 1.00 0.00 C ATOM 1028 NE ARG A 65 11.380 6.109 2.496 1.00 0.00 N ATOM 1029 CZ ARG A 65 12.477 6.588 3.072 1.00 0.00 C ATOM 1030 NH1 ARG A 65 12.623 6.524 4.388 1.00 0.00 N ATOM 1031 NH2 ARG A 65 13.434 7.132 2.330 1.00 0.00 N ATOM 0 H ARG A 65 6.158 6.788 2.199 1.00 0.00 H new ATOM 0 HA ARG A 65 8.087 7.386 4.168 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.075 7.012 1.172 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.534 7.571 1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.171 5.140 3.083 1.00 0.00 H new ATOM 0 HG3 ARG A 65 9.038 4.975 1.569 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.173 5.995 4.202 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.522 4.453 3.446 1.00 0.00 H new ATOM 0 HE ARG A 65 11.300 6.173 1.481 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.891 6.106 4.963 1.00 0.00 H new ATOM 0 HH12 ARG A 65 13.467 6.893 4.826 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.327 7.182 1.317 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.276 7.500 2.773 1.00 0.00 H new