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 Set 1.1: A 21 THR OG1 : rot -78:sc= 0.903 USER MOD Set 1.2: A 24 GLN : amide:sc= -0.0748 K(o=0.83,f=0.073) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00987) USER MOD Single : A 31 SER OG : rot -90:sc= -0.573 USER MOD Single : A 34 LYS NZ :NH3+ 140:sc= 1.23 (180deg=0.477) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.179 USER MOD Single : A 40 GLN : amide:sc= -0.0753 X(o=-0.075,f=-0.075) USER MOD Single : A 50 THR OG1 : rot -65:sc= -0.293! 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 -19:sc= 0.642 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.734 0.252 4.861 1.00 0.00 N ATOM 286 CA THR A 21 -10.515 0.517 6.062 1.00 0.00 C ATOM 287 C THR A 21 -9.610 0.776 7.262 1.00 0.00 C ATOM 288 O THR A 21 -8.441 0.395 7.260 1.00 0.00 O ATOM 289 CB THR A 21 -11.459 -0.657 6.390 1.00 0.00 C ATOM 290 OG1 THR A 21 -10.713 -1.876 6.468 1.00 0.00 O ATOM 291 CG2 THR A 21 -12.546 -0.789 5.333 1.00 0.00 C ATOM 0 HA THR A 21 -11.110 1.407 5.860 1.00 0.00 H new ATOM 0 HB THR A 21 -11.932 -0.457 7.352 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.516 -2.197 5.563 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.200 -1.624 5.586 1.00 0.00 H new ATOM 0 HG22 THR A 21 -13.130 0.131 5.295 1.00 0.00 H new ATOM 0 HG23 THR A 21 -12.088 -0.968 4.360 1.00 0.00 H new ATOM 299 N GLN A 22 -10.160 1.424 8.282 1.00 0.00 N ATOM 300 CA GLN A 22 -9.400 1.733 9.488 1.00 0.00 C ATOM 301 C GLN A 22 -8.530 0.551 9.902 1.00 0.00 C ATOM 302 O GLN A 22 -7.356 0.715 10.229 1.00 0.00 O ATOM 303 CB GLN A 22 -10.346 2.111 10.630 1.00 0.00 C ATOM 304 CG GLN A 22 -10.836 3.549 10.565 1.00 0.00 C ATOM 305 CD GLN A 22 -11.564 3.976 11.824 1.00 0.00 C ATOM 306 OE1 GLN A 22 -12.721 3.615 12.038 1.00 0.00 O ATOM 307 NE2 GLN A 22 -10.887 4.748 12.666 1.00 0.00 N ATOM 0 H GLN A 22 -11.128 1.745 8.299 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.749 2.580 9.270 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -11.206 1.442 10.614 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.836 1.952 11.580 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.986 4.211 10.399 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.501 3.664 9.709 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.929 5.023 12.448 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -11.325 5.066 13.531 1.00 0.00 H new ATOM 316 N GLY A 23 -9.117 -0.642 9.886 1.00 0.00 N ATOM 317 CA GLY A 23 -8.382 -1.834 10.262 1.00 0.00 C ATOM 318 C GLY A 23 -7.168 -2.069 9.384 1.00 0.00 C ATOM 319 O GLY A 23 -6.038 -2.096 9.871 1.00 0.00 O ATOM 0 H GLY A 23 -10.088 -0.803 9.619 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.064 -1.748 11.301 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.043 -2.699 10.202 1.00 0.00 H new ATOM 323 N GLN A 24 -7.403 -2.241 8.088 1.00 0.00 N ATOM 324 CA GLN A 24 -6.320 -2.477 7.139 1.00 0.00 C ATOM 325 C GLN A 24 -5.202 -1.455 7.326 1.00 0.00 C ATOM 326 O GLN A 24 -4.047 -1.818 7.551 1.00 0.00 O ATOM 327 CB GLN A 24 -6.847 -2.417 5.705 1.00 0.00 C ATOM 328 CG GLN A 24 -7.782 -3.563 5.352 1.00 0.00 C ATOM 329 CD GLN A 24 -8.622 -3.273 4.124 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.852 -3.276 4.186 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.962 -3.020 3.001 1.00 0.00 N ATOM 0 H GLN A 24 -8.333 -2.222 7.670 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.915 -3.471 7.327 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.372 -1.473 5.559 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.003 -2.423 5.016 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.196 -4.466 5.182 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.439 -3.765 6.198 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.942 -3.028 2.996 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.475 -2.817 2.143 1.00 0.00 H new ATOM 340 N VAL A 25 -5.552 -0.177 7.230 1.00 0.00 N ATOM 341 CA VAL A 25 -4.580 0.897 7.389 1.00 0.00 C ATOM 342 C VAL A 25 -3.760 0.713 8.661 1.00 0.00 C ATOM 343 O VAL A 25 -2.545 0.907 8.664 1.00 0.00 O ATOM 344 CB VAL A 25 -5.265 2.276 7.427 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.241 3.377 7.656 1.00 0.00 C ATOM 346 CG2 VAL A 25 -6.044 2.518 6.143 1.00 0.00 C ATOM 0 H VAL A 25 -6.503 0.140 7.043 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.918 0.854 6.524 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.968 2.290 8.260 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.745 4.343 7.680 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.733 3.209 8.606 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.510 3.368 6.847 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.522 3.497 6.186 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.363 2.484 5.292 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.806 1.747 6.029 1.00 0.00 H new ATOM 356 N LYS A 26 -4.435 0.338 9.743 1.00 0.00 N ATOM 357 CA LYS A 26 -3.771 0.126 11.024 1.00 0.00 C ATOM 358 C LYS A 26 -2.647 -0.896 10.890 1.00 0.00 C ATOM 359 O LYS A 26 -1.561 -0.715 11.444 1.00 0.00 O ATOM 360 CB LYS A 26 -4.780 -0.346 12.073 1.00 0.00 C ATOM 361 CG LYS A 26 -4.374 -0.018 13.499 1.00 0.00 C ATOM 362 CD LYS A 26 -3.340 -1.001 14.023 1.00 0.00 C ATOM 363 CE LYS A 26 -2.432 -0.355 15.059 1.00 0.00 C ATOM 364 NZ LYS A 26 -3.188 0.081 16.266 1.00 0.00 N ATOM 0 H LYS A 26 -5.442 0.175 9.758 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.341 1.075 11.344 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.748 0.111 11.866 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.910 -1.424 11.980 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.970 0.993 13.540 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.254 -0.036 14.142 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.844 -1.860 14.465 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.739 -1.375 13.194 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.656 -1.062 15.353 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.929 0.504 14.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.525 0.454 16.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.866 0.824 16.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.702 -0.730 16.666 1.00 0.00 H new ATOM 378 N ILE A 27 -2.912 -1.970 10.154 1.00 0.00 N ATOM 379 CA ILE A 27 -1.921 -3.018 9.946 1.00 0.00 C ATOM 380 C ILE A 27 -0.713 -2.489 9.179 1.00 0.00 C ATOM 381 O ILE A 27 0.426 -2.870 9.453 1.00 0.00 O ATOM 382 CB ILE A 27 -2.518 -4.213 9.180 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.732 -4.769 9.926 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.467 -5.296 8.986 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.632 -5.625 9.062 1.00 0.00 C ATOM 0 H ILE A 27 -3.806 -2.137 9.691 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.603 -3.352 10.934 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.844 -3.870 8.198 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.388 -5.360 10.775 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.312 -3.939 10.330 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.904 -6.134 8.443 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.629 -4.892 8.417 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.114 -5.639 9.959 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.472 -5.985 9.656 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.006 -5.032 8.227 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.067 -6.475 8.679 1.00 0.00 H new ATOM 397 N LEU A 28 -0.969 -1.609 8.217 1.00 0.00 N ATOM 398 CA LEU A 28 0.096 -1.025 7.410 1.00 0.00 C ATOM 399 C LEU A 28 0.913 -0.027 8.227 1.00 0.00 C ATOM 400 O LEU A 28 2.143 -0.045 8.196 1.00 0.00 O ATOM 401 CB LEU A 28 -0.490 -0.334 6.178 1.00 0.00 C ATOM 402 CG LEU A 28 -1.275 -1.227 5.219 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.819 -0.413 4.055 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.402 -2.365 4.713 1.00 0.00 C ATOM 0 H LEU A 28 -1.906 -1.284 7.977 1.00 0.00 H new ATOM 0 HA LEU A 28 0.756 -1.830 7.087 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.146 0.469 6.514 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.326 0.131 5.624 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.118 -1.656 5.762 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.375 -1.066 3.383 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.481 0.366 4.434 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.992 0.045 3.513 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.978 -2.990 4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.461 -1.956 4.188 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.062 -2.966 5.557 1.00 0.00 H new ATOM 416 N GLU A 29 0.219 0.840 8.958 1.00 0.00 N ATOM 417 CA GLU A 29 0.881 1.844 9.782 1.00 0.00 C ATOM 418 C GLU A 29 1.893 1.195 10.722 1.00 0.00 C ATOM 419 O GLU A 29 3.060 1.582 10.759 1.00 0.00 O ATOM 420 CB GLU A 29 -0.151 2.632 10.591 1.00 0.00 C ATOM 421 CG GLU A 29 -0.670 3.870 9.877 1.00 0.00 C ATOM 422 CD GLU A 29 -1.987 4.360 10.443 1.00 0.00 C ATOM 423 OE1 GLU A 29 -2.818 3.515 10.836 1.00 0.00 O ATOM 424 OE2 GLU A 29 -2.188 5.592 10.494 1.00 0.00 O ATOM 0 H GLU A 29 -0.800 0.867 8.996 1.00 0.00 H new ATOM 0 HA GLU A 29 1.413 2.528 9.120 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.992 1.979 10.825 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.295 2.930 11.540 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.072 4.665 9.951 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.794 3.648 8.817 1.00 0.00 H new ATOM 431 N ASP A 30 1.435 0.205 11.481 1.00 0.00 N ATOM 432 CA ASP A 30 2.298 -0.500 12.422 1.00 0.00 C ATOM 433 C ASP A 30 3.564 -0.996 11.731 1.00 0.00 C ATOM 434 O ASP A 30 4.661 -0.905 12.281 1.00 0.00 O ATOM 435 CB ASP A 30 1.551 -1.676 13.052 1.00 0.00 C ATOM 436 CG ASP A 30 2.246 -2.207 14.289 1.00 0.00 C ATOM 437 OD1 ASP A 30 3.376 -2.724 14.162 1.00 0.00 O ATOM 438 OD2 ASP A 30 1.659 -2.106 15.388 1.00 0.00 O ATOM 0 H ASP A 30 0.471 -0.127 11.463 1.00 0.00 H new ATOM 0 HA ASP A 30 2.584 0.199 13.207 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.540 -1.363 13.313 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.457 -2.478 12.319 1.00 0.00 H new ATOM 443 N SER A 31 3.403 -1.524 10.521 1.00 0.00 N ATOM 444 CA SER A 31 4.531 -2.040 9.754 1.00 0.00 C ATOM 445 C SER A 31 5.507 -0.921 9.404 1.00 0.00 C ATOM 446 O SER A 31 6.712 -1.040 9.623 1.00 0.00 O ATOM 447 CB SER A 31 4.039 -2.723 8.478 1.00 0.00 C ATOM 448 OG SER A 31 4.911 -3.770 8.091 1.00 0.00 O ATOM 0 H SER A 31 2.502 -1.606 10.051 1.00 0.00 H new ATOM 0 HA SER A 31 5.052 -2.773 10.370 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.037 -3.121 8.638 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.967 -1.990 7.674 1.00 0.00 H new ATOM 0 HG SER A 31 5.602 -3.416 7.492 1.00 0.00 H new ATOM 454 N PHE A 32 4.976 0.168 8.856 1.00 0.00 N ATOM 455 CA PHE A 32 5.799 1.309 8.473 1.00 0.00 C ATOM 456 C PHE A 32 6.453 1.944 9.697 1.00 0.00 C ATOM 457 O PHE A 32 7.675 1.907 9.852 1.00 0.00 O ATOM 458 CB PHE A 32 4.954 2.349 7.734 1.00 0.00 C ATOM 459 CG PHE A 32 5.767 3.432 7.086 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.276 4.479 7.839 1.00 0.00 C ATOM 461 CD2 PHE A 32 6.024 3.403 5.725 1.00 0.00 C ATOM 462 CE1 PHE A 32 7.024 5.478 7.245 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.771 4.399 5.126 1.00 0.00 C ATOM 464 CZ PHE A 32 7.274 5.437 5.886 1.00 0.00 C ATOM 0 H PHE A 32 3.980 0.284 8.668 1.00 0.00 H new ATOM 0 HA PHE A 32 6.585 0.951 7.808 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.359 1.846 6.971 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.254 2.802 8.436 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.086 4.514 8.902 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.636 2.593 5.126 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.413 6.290 7.842 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.962 4.366 4.063 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.861 6.214 5.420 1.00 0.00 H new ATOM 474 N LEU A 33 5.630 2.528 10.563 1.00 0.00 N ATOM 475 CA LEU A 33 6.128 3.172 11.773 1.00 0.00 C ATOM 476 C LEU A 33 7.341 2.432 12.326 1.00 0.00 C ATOM 477 O LEU A 33 8.270 3.045 12.851 1.00 0.00 O ATOM 478 CB LEU A 33 5.026 3.230 12.833 1.00 0.00 C ATOM 479 CG LEU A 33 3.830 4.125 12.508 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.694 3.875 13.487 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.238 5.590 12.527 1.00 0.00 C ATOM 0 H LEU A 33 4.617 2.568 10.449 1.00 0.00 H new ATOM 0 HA LEU A 33 6.432 4.187 11.515 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.661 2.217 13.005 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.467 3.573 13.769 1.00 0.00 H new ATOM 0 HG LEU A 33 3.480 3.879 11.506 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.852 4.521 13.240 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.382 2.832 13.424 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.032 4.092 14.500 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.374 6.211 12.293 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.615 5.850 13.516 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.018 5.760 11.785 1.00 0.00 H new ATOM 493 N LYS A 34 7.327 1.108 12.203 1.00 0.00 N ATOM 494 CA LYS A 34 8.428 0.283 12.686 1.00 0.00 C ATOM 495 C LYS A 34 9.585 0.282 11.692 1.00 0.00 C ATOM 496 O LYS A 34 10.722 0.587 12.049 1.00 0.00 O ATOM 497 CB LYS A 34 7.949 -1.151 12.927 1.00 0.00 C ATOM 498 CG LYS A 34 7.329 -1.361 14.299 1.00 0.00 C ATOM 499 CD LYS A 34 6.909 -2.807 14.504 1.00 0.00 C ATOM 500 CE LYS A 34 6.573 -3.089 15.960 1.00 0.00 C ATOM 501 NZ LYS A 34 5.168 -2.716 16.287 1.00 0.00 N ATOM 0 H LYS A 34 6.565 0.584 11.773 1.00 0.00 H new ATOM 0 HA LYS A 34 8.781 0.706 13.627 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.218 -1.415 12.163 1.00 0.00 H new ATOM 0 HB3 LYS A 34 8.792 -1.832 12.810 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.044 -1.076 15.070 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.462 -0.710 14.412 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.043 -3.027 13.880 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.712 -3.469 14.180 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.726 -4.148 16.170 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.255 -2.535 16.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.755 -3.435 16.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.156 -1.791 16.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.610 -2.661 15.411 1.00 0.00 H new ATOM 515 N SER A 35 9.286 -0.060 10.443 1.00 0.00 N ATOM 516 CA SER A 35 10.302 -0.103 9.398 1.00 0.00 C ATOM 517 C SER A 35 9.775 0.505 8.102 1.00 0.00 C ATOM 518 O SER A 35 8.973 -0.108 7.397 1.00 0.00 O ATOM 519 CB SER A 35 10.753 -1.544 9.152 1.00 0.00 C ATOM 520 OG SER A 35 11.323 -2.106 10.321 1.00 0.00 O ATOM 0 H SER A 35 8.348 -0.311 10.130 1.00 0.00 H new ATOM 0 HA SER A 35 11.157 0.484 9.734 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.902 -2.146 8.833 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.481 -1.567 8.341 1.00 0.00 H new ATOM 0 HG SER A 35 11.602 -3.028 10.138 1.00 0.00 H new ATOM 526 N SER A 36 10.230 1.715 7.795 1.00 0.00 N ATOM 527 CA SER A 36 9.801 2.410 6.586 1.00 0.00 C ATOM 528 C SER A 36 9.812 1.467 5.386 1.00 0.00 C ATOM 529 O SER A 36 8.913 1.504 4.545 1.00 0.00 O ATOM 530 CB SER A 36 10.708 3.612 6.313 1.00 0.00 C ATOM 531 OG SER A 36 12.062 3.211 6.196 1.00 0.00 O ATOM 0 H SER A 36 10.896 2.235 8.366 1.00 0.00 H new ATOM 0 HA SER A 36 8.781 2.762 6.741 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.392 4.110 5.396 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.609 4.338 7.120 1.00 0.00 H new ATOM 0 HG SER A 36 12.622 3.996 6.020 1.00 0.00 H new ATOM 537 N PHE A 37 10.836 0.622 5.314 1.00 0.00 N ATOM 538 CA PHE A 37 10.966 -0.329 4.217 1.00 0.00 C ATOM 539 C PHE A 37 10.791 -1.761 4.716 1.00 0.00 C ATOM 540 O PHE A 37 11.697 -2.355 5.304 1.00 0.00 O ATOM 541 CB PHE A 37 12.328 -0.176 3.538 1.00 0.00 C ATOM 542 CG PHE A 37 12.324 0.806 2.402 1.00 0.00 C ATOM 543 CD1 PHE A 37 11.835 2.089 2.579 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.811 0.445 1.155 1.00 0.00 C ATOM 545 CE1 PHE A 37 11.829 2.995 1.533 1.00 0.00 C ATOM 546 CE2 PHE A 37 12.809 1.345 0.107 1.00 0.00 C ATOM 547 CZ PHE A 37 12.319 2.622 0.297 1.00 0.00 C ATOM 0 H PHE A 37 11.587 0.577 6.002 1.00 0.00 H new ATOM 0 HA PHE A 37 10.181 -0.117 3.491 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.061 0.141 4.280 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.651 -1.148 3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 37 11.454 2.386 3.545 1.00 0.00 H new ATOM 0 HD2 PHE A 37 13.197 -0.552 1.001 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.442 3.992 1.683 1.00 0.00 H new ATOM 0 HE2 PHE A 37 13.190 1.050 -0.860 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.319 3.328 -0.520 1.00 0.00 H new ATOM 557 N PRO A 38 9.601 -2.329 4.478 1.00 0.00 N ATOM 558 CA PRO A 38 9.279 -3.698 4.894 1.00 0.00 C ATOM 559 C PRO A 38 10.048 -4.744 4.094 1.00 0.00 C ATOM 560 O PRO A 38 10.528 -4.469 2.994 1.00 0.00 O ATOM 561 CB PRO A 38 7.778 -3.811 4.616 1.00 0.00 C ATOM 562 CG PRO A 38 7.516 -2.814 3.541 1.00 0.00 C ATOM 563 CD PRO A 38 8.475 -1.682 3.782 1.00 0.00 C ATOM 0 HA PRO A 38 9.549 -3.881 5.934 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.509 -4.818 4.296 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.192 -3.593 5.509 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.671 -3.253 2.556 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.484 -2.465 3.576 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.793 -1.219 2.848 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.025 -0.897 4.390 1.00 0.00 H new ATOM 571 N THR A 39 10.164 -5.944 4.654 1.00 0.00 N ATOM 572 CA THR A 39 10.874 -7.031 3.993 1.00 0.00 C ATOM 573 C THR A 39 9.903 -8.056 3.419 1.00 0.00 C ATOM 574 O THR A 39 8.752 -8.140 3.848 1.00 0.00 O ATOM 575 CB THR A 39 11.841 -7.740 4.960 1.00 0.00 C ATOM 576 OG1 THR A 39 12.357 -8.929 4.351 1.00 0.00 O ATOM 577 CG2 THR A 39 11.139 -8.094 6.262 1.00 0.00 C ATOM 0 H THR A 39 9.775 -6.187 5.565 1.00 0.00 H new ATOM 0 HA THR A 39 11.447 -6.585 3.180 1.00 0.00 H new ATOM 0 HB THR A 39 12.663 -7.060 5.182 1.00 0.00 H new ATOM 0 HG1 THR A 39 12.972 -9.373 4.971 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.841 -8.594 6.930 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.772 -7.184 6.737 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.300 -8.758 6.054 1.00 0.00 H new ATOM 585 N GLN A 40 10.374 -8.835 2.452 1.00 0.00 N ATOM 586 CA GLN A 40 9.544 -9.856 1.822 1.00 0.00 C ATOM 587 C GLN A 40 8.580 -10.473 2.830 1.00 0.00 C ATOM 588 O GLN A 40 7.364 -10.354 2.691 1.00 0.00 O ATOM 589 CB GLN A 40 10.422 -10.946 1.205 1.00 0.00 C ATOM 590 CG GLN A 40 11.316 -10.445 0.082 1.00 0.00 C ATOM 591 CD GLN A 40 10.530 -9.960 -1.119 1.00 0.00 C ATOM 592 OE1 GLN A 40 9.894 -10.749 -1.817 1.00 0.00 O ATOM 593 NE2 GLN A 40 10.570 -8.656 -1.367 1.00 0.00 N ATOM 0 H GLN A 40 11.325 -8.780 2.087 1.00 0.00 H new ATOM 0 HA GLN A 40 8.960 -9.379 1.034 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.044 -11.384 1.985 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.783 -11.742 0.822 1.00 0.00 H new ATOM 0 HG2 GLN A 40 11.940 -9.633 0.455 1.00 0.00 H new ATOM 0 HG3 GLN A 40 11.987 -11.246 -0.228 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.110 -8.038 -0.762 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.060 -8.272 -2.163 1.00 0.00 H new ATOM 602 N ALA A 41 9.133 -11.132 3.842 1.00 0.00 N ATOM 603 CA ALA A 41 8.321 -11.766 4.874 1.00 0.00 C ATOM 604 C ALA A 41 7.200 -10.843 5.335 1.00 0.00 C ATOM 605 O ALA A 41 6.029 -11.221 5.326 1.00 0.00 O ATOM 606 CB ALA A 41 9.192 -12.173 6.054 1.00 0.00 C ATOM 0 H ALA A 41 10.139 -11.241 3.970 1.00 0.00 H new ATOM 0 HA ALA A 41 7.866 -12.660 4.446 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.573 -12.645 6.817 1.00 0.00 H new ATOM 0 HB2 ALA A 41 9.954 -12.876 5.718 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.673 -11.289 6.473 1.00 0.00 H new ATOM 612 N GLU A 42 7.567 -9.629 5.740 1.00 0.00 N ATOM 613 CA GLU A 42 6.590 -8.653 6.206 1.00 0.00 C ATOM 614 C GLU A 42 5.487 -8.449 5.171 1.00 0.00 C ATOM 615 O GLU A 42 4.337 -8.831 5.390 1.00 0.00 O ATOM 616 CB GLU A 42 7.274 -7.318 6.508 1.00 0.00 C ATOM 617 CG GLU A 42 6.642 -6.557 7.659 1.00 0.00 C ATOM 618 CD GLU A 42 7.545 -5.465 8.204 1.00 0.00 C ATOM 619 OE1 GLU A 42 7.996 -4.617 7.405 1.00 0.00 O ATOM 620 OE2 GLU A 42 7.800 -5.459 9.425 1.00 0.00 O ATOM 0 H GLU A 42 8.532 -9.300 5.754 1.00 0.00 H new ATOM 0 HA GLU A 42 6.139 -9.038 7.121 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.324 -7.501 6.738 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.247 -6.695 5.614 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.704 -6.114 7.325 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.398 -7.255 8.460 1.00 0.00 H new ATOM 627 N LEU A 43 5.845 -7.845 4.044 1.00 0.00 N ATOM 628 CA LEU A 43 4.887 -7.589 2.974 1.00 0.00 C ATOM 629 C LEU A 43 4.014 -8.813 2.721 1.00 0.00 C ATOM 630 O LEU A 43 2.804 -8.696 2.529 1.00 0.00 O ATOM 631 CB LEU A 43 5.619 -7.196 1.691 1.00 0.00 C ATOM 632 CG LEU A 43 6.124 -5.754 1.620 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.063 -5.575 0.436 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.956 -4.783 1.528 1.00 0.00 C ATOM 0 H LEU A 43 6.793 -7.523 3.847 1.00 0.00 H new ATOM 0 HA LEU A 43 4.244 -6.765 3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.470 -7.864 1.563 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.950 -7.367 0.848 1.00 0.00 H new ATOM 0 HG LEU A 43 6.678 -5.538 2.533 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.412 -4.543 0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.917 -6.244 0.545 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.533 -5.810 -0.487 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.335 -3.762 1.478 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.374 -4.998 0.632 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.322 -4.892 2.408 1.00 0.00 H new ATOM 646 N ASP A 44 4.635 -9.987 2.725 1.00 0.00 N ATOM 647 CA ASP A 44 3.913 -11.235 2.500 1.00 0.00 C ATOM 648 C ASP A 44 2.715 -11.345 3.436 1.00 0.00 C ATOM 649 O ASP A 44 1.665 -11.865 3.055 1.00 0.00 O ATOM 650 CB ASP A 44 4.846 -12.430 2.701 1.00 0.00 C ATOM 651 CG ASP A 44 4.192 -13.745 2.320 1.00 0.00 C ATOM 652 OD1 ASP A 44 3.567 -14.372 3.202 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.307 -14.146 1.144 1.00 0.00 O ATOM 0 H ASP A 44 5.636 -10.101 2.881 1.00 0.00 H new ATOM 0 HA ASP A 44 3.549 -11.237 1.473 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.747 -12.289 2.104 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.159 -12.472 3.744 1.00 0.00 H new ATOM 658 N ARG A 45 2.879 -10.857 4.660 1.00 0.00 N ATOM 659 CA ARG A 45 1.811 -10.904 5.651 1.00 0.00 C ATOM 660 C ARG A 45 0.918 -9.670 5.549 1.00 0.00 C ATOM 661 O ARG A 45 -0.290 -9.744 5.774 1.00 0.00 O ATOM 662 CB ARG A 45 2.398 -11.006 7.060 1.00 0.00 C ATOM 663 CG ARG A 45 1.481 -11.703 8.053 1.00 0.00 C ATOM 664 CD ARG A 45 1.725 -13.204 8.078 1.00 0.00 C ATOM 665 NE ARG A 45 3.065 -13.531 8.559 1.00 0.00 N ATOM 666 CZ ARG A 45 3.502 -14.774 8.728 1.00 0.00 C ATOM 667 NH1 ARG A 45 2.708 -15.803 8.458 1.00 0.00 N ATOM 668 NH2 ARG A 45 4.734 -14.992 9.170 1.00 0.00 N ATOM 0 H ARG A 45 3.742 -10.424 4.990 1.00 0.00 H new ATOM 0 HA ARG A 45 1.204 -11.787 5.452 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.344 -11.545 7.012 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.620 -10.003 7.425 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.641 -11.291 9.049 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.442 -11.507 7.790 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.983 -13.682 8.718 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.590 -13.610 7.076 1.00 0.00 H new ATOM 0 HE ARG A 45 3.700 -12.763 8.777 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.760 -15.640 8.120 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.046 -16.756 8.589 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.347 -14.204 9.381 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.068 -15.947 9.299 1.00 0.00 H new ATOM 682 N LEU A 46 1.523 -8.538 5.205 1.00 0.00 N ATOM 683 CA LEU A 46 0.784 -7.287 5.072 1.00 0.00 C ATOM 684 C LEU A 46 -0.317 -7.413 4.022 1.00 0.00 C ATOM 685 O LEU A 46 -1.470 -7.062 4.271 1.00 0.00 O ATOM 686 CB LEU A 46 1.733 -6.147 4.696 1.00 0.00 C ATOM 687 CG LEU A 46 2.899 -5.903 5.654 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.823 -4.828 5.107 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.385 -5.516 7.033 1.00 0.00 C ATOM 0 H LEU A 46 2.522 -8.461 5.013 1.00 0.00 H new ATOM 0 HA LEU A 46 0.321 -7.064 6.033 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.139 -6.351 3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.153 -5.228 4.620 1.00 0.00 H new ATOM 0 HG LEU A 46 3.467 -6.829 5.747 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.647 -4.668 5.802 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.219 -5.145 4.142 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.267 -3.899 4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.229 -5.346 7.701 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.793 -4.604 6.958 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.765 -6.320 7.429 1.00 0.00 H new ATOM 701 N ARG A 47 0.048 -7.919 2.848 1.00 0.00 N ATOM 702 CA ARG A 47 -0.909 -8.093 1.762 1.00 0.00 C ATOM 703 C ARG A 47 -2.134 -8.870 2.235 1.00 0.00 C ATOM 704 O ARG A 47 -3.235 -8.324 2.316 1.00 0.00 O ATOM 705 CB ARG A 47 -0.252 -8.821 0.587 1.00 0.00 C ATOM 706 CG ARG A 47 0.910 -8.060 -0.027 1.00 0.00 C ATOM 707 CD ARG A 47 1.705 -8.935 -0.986 1.00 0.00 C ATOM 708 NE ARG A 47 1.676 -10.341 -0.595 1.00 0.00 N ATOM 709 CZ ARG A 47 0.704 -11.180 -0.937 1.00 0.00 C ATOM 710 NH1 ARG A 47 -0.314 -10.755 -1.674 1.00 0.00 N ATOM 711 NH2 ARG A 47 0.749 -12.446 -0.543 1.00 0.00 N ATOM 0 H ARG A 47 0.998 -8.215 2.625 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.232 -7.105 1.434 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.101 -9.795 0.926 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.003 -9.004 -0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.534 -7.185 -0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.566 -7.695 0.764 1.00 0.00 H new ATOM 0 HD2 ARG A 47 1.300 -8.830 -1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.738 -8.589 -1.020 1.00 0.00 H new ATOM 0 HE ARG A 47 2.444 -10.699 -0.028 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.352 -9.782 -1.979 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.059 -11.401 -1.935 1.00 0.00 H new ATOM 0 HH21 ARG A 47 1.530 -12.776 0.023 1.00 0.00 H new ATOM 0 HH22 ARG A 47 0.002 -13.089 -0.806 1.00 0.00 H new ATOM 725 N VAL A 48 -1.936 -10.148 2.545 1.00 0.00 N ATOM 726 CA VAL A 48 -3.022 -10.999 3.011 1.00 0.00 C ATOM 727 C VAL A 48 -3.758 -10.361 4.184 1.00 0.00 C ATOM 728 O VAL A 48 -4.987 -10.289 4.194 1.00 0.00 O ATOM 729 CB VAL A 48 -2.507 -12.386 3.437 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.269 -12.251 4.311 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.597 -13.162 4.160 1.00 0.00 C ATOM 0 H VAL A 48 -1.032 -10.616 2.481 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.711 -11.116 2.174 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.232 -12.942 2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.919 -13.242 4.602 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.485 -11.739 3.754 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.515 -11.676 5.204 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -3.214 -14.140 4.453 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.907 -12.612 5.049 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.452 -13.291 3.497 1.00 0.00 H new ATOM 741 N GLU A 49 -2.997 -9.897 5.170 1.00 0.00 N ATOM 742 CA GLU A 49 -3.578 -9.264 6.349 1.00 0.00 C ATOM 743 C GLU A 49 -4.572 -8.176 5.949 1.00 0.00 C ATOM 744 O GLU A 49 -5.766 -8.277 6.228 1.00 0.00 O ATOM 745 CB GLU A 49 -2.477 -8.666 7.228 1.00 0.00 C ATOM 746 CG GLU A 49 -1.721 -9.701 8.044 1.00 0.00 C ATOM 747 CD GLU A 49 -2.432 -10.058 9.335 1.00 0.00 C ATOM 748 OE1 GLU A 49 -3.180 -9.205 9.855 1.00 0.00 O ATOM 749 OE2 GLU A 49 -2.239 -11.190 9.825 1.00 0.00 O ATOM 0 H GLU A 49 -1.978 -9.947 5.176 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.111 -10.028 6.915 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.771 -8.128 6.596 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.920 -7.935 7.904 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.587 -10.602 7.446 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -0.726 -9.320 8.275 1.00 0.00 H new ATOM 756 N THR A 50 -4.068 -7.135 5.292 1.00 0.00 N ATOM 757 CA THR A 50 -4.908 -6.029 4.855 1.00 0.00 C ATOM 758 C THR A 50 -5.749 -6.421 3.644 1.00 0.00 C ATOM 759 O THR A 50 -6.596 -5.653 3.188 1.00 0.00 O ATOM 760 CB THR A 50 -4.066 -4.788 4.500 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.222 -5.074 3.379 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.215 -4.357 5.686 1.00 0.00 C ATOM 0 H THR A 50 -3.082 -7.036 5.052 1.00 0.00 H new ATOM 0 HA THR A 50 -5.567 -5.786 5.689 1.00 0.00 H new ATOM 0 HB THR A 50 -4.745 -3.974 4.244 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.566 -5.757 3.630 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.629 -3.479 5.413 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.862 -4.114 6.529 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.544 -5.169 5.966 1.00 0.00 H new ATOM 770 N LYS A 51 -5.508 -7.621 3.127 1.00 0.00 N ATOM 771 CA LYS A 51 -6.244 -8.116 1.970 1.00 0.00 C ATOM 772 C LYS A 51 -6.008 -7.228 0.753 1.00 0.00 C ATOM 773 O LYS A 51 -6.950 -6.836 0.064 1.00 0.00 O ATOM 774 CB LYS A 51 -7.741 -8.186 2.281 1.00 0.00 C ATOM 775 CG LYS A 51 -8.077 -9.097 3.450 1.00 0.00 C ATOM 776 CD LYS A 51 -7.997 -10.562 3.055 1.00 0.00 C ATOM 777 CE LYS A 51 -8.457 -11.470 4.185 1.00 0.00 C ATOM 778 NZ LYS A 51 -9.942 -11.560 4.255 1.00 0.00 N ATOM 0 H LYS A 51 -4.809 -8.268 3.491 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.880 -9.118 1.743 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.106 -7.182 2.497 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.272 -8.535 1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.389 -8.903 4.273 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.080 -8.871 3.812 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.613 -10.736 2.173 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.972 -10.811 2.782 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.039 -12.467 4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.071 -11.095 5.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.215 -12.188 5.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.340 -10.613 4.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.309 -11.942 3.360 1.00 0.00 H new ATOM 792 N LEU A 52 -4.743 -6.914 0.492 1.00 0.00 N ATOM 793 CA LEU A 52 -4.384 -6.072 -0.643 1.00 0.00 C ATOM 794 C LEU A 52 -3.158 -6.625 -1.364 1.00 0.00 C ATOM 795 O LEU A 52 -2.481 -7.522 -0.861 1.00 0.00 O ATOM 796 CB LEU A 52 -4.110 -4.640 -0.176 1.00 0.00 C ATOM 797 CG LEU A 52 -5.174 -4.016 0.728 1.00 0.00 C ATOM 798 CD1 LEU A 52 -4.566 -2.917 1.586 1.00 0.00 C ATOM 799 CD2 LEU A 52 -6.326 -3.470 -0.104 1.00 0.00 C ATOM 0 H LEU A 52 -3.950 -7.230 1.051 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.223 -6.067 -1.339 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.158 -4.628 0.354 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.993 -4.008 -1.056 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.564 -4.791 1.388 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.337 -2.484 2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.775 -3.336 2.208 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.149 -2.142 0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -7.074 -3.030 0.555 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.952 -2.708 -0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.778 -4.281 -0.676 1.00 0.00 H new ATOM 811 N SER A 53 -2.879 -6.083 -2.545 1.00 0.00 N ATOM 812 CA SER A 53 -1.736 -6.523 -3.337 1.00 0.00 C ATOM 813 C SER A 53 -0.465 -5.793 -2.913 1.00 0.00 C ATOM 814 O SER A 53 -0.509 -4.624 -2.526 1.00 0.00 O ATOM 815 CB SER A 53 -1.999 -6.289 -4.827 1.00 0.00 C ATOM 816 OG SER A 53 -3.182 -6.947 -5.245 1.00 0.00 O ATOM 0 H SER A 53 -3.428 -5.339 -2.975 1.00 0.00 H new ATOM 0 HA SER A 53 -1.596 -7.590 -3.163 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.086 -5.220 -5.021 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.152 -6.651 -5.410 1.00 0.00 H new ATOM 0 HG SER A 53 -3.329 -6.781 -6.200 1.00 0.00 H new ATOM 822 N ARG A 54 0.663 -6.489 -2.986 1.00 0.00 N ATOM 823 CA ARG A 54 1.947 -5.908 -2.608 1.00 0.00 C ATOM 824 C ARG A 54 2.151 -4.556 -3.285 1.00 0.00 C ATOM 825 O ARG A 54 2.799 -3.666 -2.734 1.00 0.00 O ATOM 826 CB ARG A 54 3.089 -6.855 -2.980 1.00 0.00 C ATOM 827 CG ARG A 54 3.689 -6.577 -4.350 1.00 0.00 C ATOM 828 CD ARG A 54 4.671 -5.417 -4.303 1.00 0.00 C ATOM 829 NE ARG A 54 5.751 -5.575 -5.272 1.00 0.00 N ATOM 830 CZ ARG A 54 6.812 -6.349 -5.069 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.934 -7.030 -3.939 1.00 0.00 N ATOM 832 NH2 ARG A 54 7.754 -6.441 -5.999 1.00 0.00 N ATOM 0 H ARG A 54 0.715 -7.457 -3.304 1.00 0.00 H new ATOM 0 HA ARG A 54 1.947 -5.758 -1.528 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.873 -6.778 -2.227 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.722 -7.881 -2.955 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.197 -7.470 -4.714 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.892 -6.352 -5.059 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.141 -4.485 -4.500 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.092 -5.339 -3.301 1.00 0.00 H new ATOM 0 HE ARG A 54 5.688 -5.064 -6.152 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.212 -6.961 -3.222 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.750 -7.623 -3.787 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.664 -5.918 -6.870 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.568 -7.035 -5.843 1.00 0.00 H new ATOM 846 N ARG A 55 1.594 -4.411 -4.484 1.00 0.00 N ATOM 847 CA ARG A 55 1.717 -3.168 -5.236 1.00 0.00 C ATOM 848 C ARG A 55 0.931 -2.046 -4.566 1.00 0.00 C ATOM 849 O ARG A 55 1.431 -0.933 -4.407 1.00 0.00 O ATOM 850 CB ARG A 55 1.224 -3.364 -6.672 1.00 0.00 C ATOM 851 CG ARG A 55 1.109 -2.070 -7.459 1.00 0.00 C ATOM 852 CD ARG A 55 0.042 -2.168 -8.539 1.00 0.00 C ATOM 853 NE ARG A 55 -0.104 -0.917 -9.279 1.00 0.00 N ATOM 854 CZ ARG A 55 0.755 -0.506 -10.205 1.00 0.00 C ATOM 855 NH1 ARG A 55 1.816 -1.243 -10.502 1.00 0.00 N ATOM 856 NH2 ARG A 55 0.553 0.644 -10.834 1.00 0.00 N ATOM 0 H ARG A 55 1.054 -5.138 -4.954 1.00 0.00 H new ATOM 0 HA ARG A 55 2.770 -2.888 -5.256 1.00 0.00 H new ATOM 0 HB2 ARG A 55 1.906 -4.036 -7.193 1.00 0.00 H new ATOM 0 HB3 ARG A 55 0.250 -3.853 -6.649 1.00 0.00 H new ATOM 0 HG2 ARG A 55 0.868 -1.251 -6.781 1.00 0.00 H new ATOM 0 HG3 ARG A 55 2.070 -1.834 -7.916 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.299 -2.970 -9.231 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.912 -2.433 -8.083 1.00 0.00 H new ATOM 0 HE ARG A 55 -0.910 -0.327 -9.073 1.00 0.00 H new ATOM 0 HH11 ARG A 55 1.974 -2.127 -10.019 1.00 0.00 H new ATOM 0 HH12 ARG A 55 2.474 -0.926 -11.213 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -0.262 1.213 -10.607 1.00 0.00 H new ATOM 0 HH22 ARG A 55 1.213 0.959 -11.545 1.00 0.00 H new ATOM 870 N GLU A 56 -0.305 -2.346 -4.178 1.00 0.00 N ATOM 871 CA GLU A 56 -1.161 -1.363 -3.526 1.00 0.00 C ATOM 872 C GLU A 56 -0.495 -0.806 -2.270 1.00 0.00 C ATOM 873 O GLU A 56 -0.567 0.391 -1.996 1.00 0.00 O ATOM 874 CB GLU A 56 -2.511 -1.986 -3.166 1.00 0.00 C ATOM 875 CG GLU A 56 -3.433 -2.173 -4.359 1.00 0.00 C ATOM 876 CD GLU A 56 -3.495 -0.945 -5.247 1.00 0.00 C ATOM 877 OE1 GLU A 56 -4.037 0.086 -4.798 1.00 0.00 O ATOM 878 OE2 GLU A 56 -2.998 -1.015 -6.391 1.00 0.00 O ATOM 0 H GLU A 56 -0.735 -3.262 -4.304 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.322 -0.542 -4.225 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.341 -2.954 -2.694 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.008 -1.355 -2.429 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.092 -3.025 -4.947 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.436 -2.411 -4.005 1.00 0.00 H new ATOM 885 N ILE A 57 0.154 -1.686 -1.515 1.00 0.00 N ATOM 886 CA ILE A 57 0.834 -1.283 -0.290 1.00 0.00 C ATOM 887 C ILE A 57 2.048 -0.411 -0.596 1.00 0.00 C ATOM 888 O ILE A 57 2.291 0.590 0.079 1.00 0.00 O ATOM 889 CB ILE A 57 1.288 -2.506 0.529 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.078 -3.334 0.964 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.095 -2.062 1.740 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.444 -4.687 1.534 1.00 0.00 C ATOM 0 H ILE A 57 0.223 -2.681 -1.729 1.00 0.00 H new ATOM 0 HA ILE A 57 0.116 -0.709 0.296 1.00 0.00 H new ATOM 0 HB ILE A 57 1.924 -3.129 -0.099 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.485 -2.775 1.711 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.582 -3.476 0.108 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.409 -2.937 2.309 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.975 -1.510 1.409 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.481 -1.420 2.371 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.463 -5.218 1.821 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.981 -5.265 0.782 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.079 -4.553 2.410 1.00 0.00 H new ATOM 904 N ASP A 58 2.804 -0.797 -1.617 1.00 0.00 N ATOM 905 CA ASP A 58 3.991 -0.049 -2.015 1.00 0.00 C ATOM 906 C ASP A 58 3.674 1.436 -2.157 1.00 0.00 C ATOM 907 O ASP A 58 4.356 2.284 -1.581 1.00 0.00 O ATOM 908 CB ASP A 58 4.545 -0.593 -3.333 1.00 0.00 C ATOM 909 CG ASP A 58 5.735 0.203 -3.832 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.411 0.844 -3.002 1.00 0.00 O ATOM 911 OD2 ASP A 58 5.990 0.184 -5.054 1.00 0.00 O ATOM 0 H ASP A 58 2.616 -1.624 -2.184 1.00 0.00 H new ATOM 0 HA ASP A 58 4.744 -0.169 -1.236 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.838 -1.634 -3.199 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.759 -0.578 -4.088 1.00 0.00 H new ATOM 916 N SER A 59 2.636 1.745 -2.928 1.00 0.00 N ATOM 917 CA SER A 59 2.233 3.128 -3.149 1.00 0.00 C ATOM 918 C SER A 59 1.964 3.835 -1.824 1.00 0.00 C ATOM 919 O SER A 59 2.380 4.976 -1.621 1.00 0.00 O ATOM 920 CB SER A 59 0.983 3.182 -4.030 1.00 0.00 C ATOM 921 OG SER A 59 -0.059 2.389 -3.487 1.00 0.00 O ATOM 0 H SER A 59 2.059 1.056 -3.410 1.00 0.00 H new ATOM 0 HA SER A 59 3.050 3.641 -3.656 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.646 4.214 -4.126 1.00 0.00 H new ATOM 0 HB3 SER A 59 1.226 2.831 -5.033 1.00 0.00 H new ATOM 0 HG SER A 59 0.318 1.743 -2.854 1.00 0.00 H new ATOM 927 N TRP A 60 1.268 3.150 -0.925 1.00 0.00 N ATOM 928 CA TRP A 60 0.945 3.709 0.381 1.00 0.00 C ATOM 929 C TRP A 60 2.212 4.038 1.164 1.00 0.00 C ATOM 930 O TRP A 60 2.341 5.125 1.727 1.00 0.00 O ATOM 931 CB TRP A 60 0.078 2.734 1.179 1.00 0.00 C ATOM 932 CG TRP A 60 -0.361 3.275 2.506 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.556 3.867 2.794 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.393 3.275 3.722 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.592 4.237 4.117 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.407 3.882 4.709 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.665 2.818 4.076 1.00 0.00 C ATOM 938 CZ2 TRP A 60 0.025 4.045 6.022 1.00 0.00 C ATOM 939 CZ3 TRP A 60 2.095 2.981 5.379 1.00 0.00 C ATOM 940 CH2 TRP A 60 1.276 3.590 6.340 1.00 0.00 C ATOM 0 H TRP A 60 0.916 2.205 -1.077 1.00 0.00 H new ATOM 0 HA TRP A 60 0.388 4.633 0.222 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.803 2.478 0.590 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.635 1.811 1.338 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.357 4.022 2.086 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.373 4.700 4.583 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.302 2.345 3.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.605 4.514 6.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 3.078 2.634 5.662 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.639 3.702 7.351 1.00 0.00 H new ATOM 951 N PHE A 61 3.146 3.091 1.193 1.00 0.00 N ATOM 952 CA PHE A 61 4.402 3.281 1.906 1.00 0.00 C ATOM 953 C PHE A 61 5.184 4.458 1.330 1.00 0.00 C ATOM 954 O PHE A 61 5.479 5.424 2.034 1.00 0.00 O ATOM 955 CB PHE A 61 5.251 2.009 1.832 1.00 0.00 C ATOM 956 CG PHE A 61 4.938 1.017 2.918 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.677 0.456 3.020 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.908 0.648 3.836 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.386 -0.457 4.016 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.623 -0.265 4.835 1.00 0.00 C ATOM 961 CZ PHE A 61 4.361 -0.817 4.926 1.00 0.00 C ATOM 0 H PHE A 61 3.055 2.186 0.731 1.00 0.00 H new ATOM 0 HA PHE A 61 4.169 3.497 2.949 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.098 1.535 0.862 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.305 2.281 1.891 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.910 0.735 2.312 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.897 1.078 3.771 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.398 -0.888 4.083 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.388 -0.546 5.544 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.136 -1.529 5.707 1.00 0.00 H new ATOM 971 N SER A 62 5.514 4.371 0.046 1.00 0.00 N ATOM 972 CA SER A 62 6.264 5.426 -0.624 1.00 0.00 C ATOM 973 C SER A 62 5.759 6.803 -0.203 1.00 0.00 C ATOM 974 O SER A 62 6.528 7.640 0.267 1.00 0.00 O ATOM 975 CB SER A 62 6.155 5.273 -2.143 1.00 0.00 C ATOM 976 OG SER A 62 6.999 4.236 -2.613 1.00 0.00 O ATOM 0 H SER A 62 5.274 3.580 -0.552 1.00 0.00 H new ATOM 0 HA SER A 62 7.310 5.336 -0.331 1.00 0.00 H new ATOM 0 HB2 SER A 62 5.122 5.058 -2.417 1.00 0.00 H new ATOM 0 HB3 SER A 62 6.424 6.212 -2.626 1.00 0.00 H new ATOM 0 HG SER A 62 6.910 4.157 -3.586 1.00 0.00 H new ATOM 982 N GLU A 63 4.460 7.028 -0.376 1.00 0.00 N ATOM 983 CA GLU A 63 3.852 8.303 -0.014 1.00 0.00 C ATOM 984 C GLU A 63 4.085 8.618 1.460 1.00 0.00 C ATOM 985 O GLU A 63 4.354 9.763 1.826 1.00 0.00 O ATOM 986 CB GLU A 63 2.351 8.279 -0.311 1.00 0.00 C ATOM 987 CG GLU A 63 2.000 8.732 -1.718 1.00 0.00 C ATOM 988 CD GLU A 63 2.002 7.590 -2.715 1.00 0.00 C ATOM 989 OE1 GLU A 63 0.964 6.904 -2.832 1.00 0.00 O ATOM 990 OE2 GLU A 63 3.039 7.383 -3.379 1.00 0.00 O ATOM 0 H GLU A 63 3.809 6.345 -0.764 1.00 0.00 H new ATOM 0 HA GLU A 63 4.322 9.084 -0.613 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.976 7.267 -0.160 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.837 8.919 0.406 1.00 0.00 H new ATOM 0 HG2 GLU A 63 1.016 9.201 -1.710 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.712 9.492 -2.040 1.00 0.00 H new ATOM 997 N ARG A 64 3.980 7.596 2.301 1.00 0.00 N ATOM 998 CA ARG A 64 4.177 7.763 3.737 1.00 0.00 C ATOM 999 C ARG A 64 5.462 8.536 4.022 1.00 0.00 C ATOM 1000 O ARG A 64 5.490 9.417 4.881 1.00 0.00 O ATOM 1001 CB ARG A 64 4.224 6.400 4.429 1.00 0.00 C ATOM 1002 CG ARG A 64 3.717 6.428 5.862 1.00 0.00 C ATOM 1003 CD ARG A 64 2.207 6.598 5.915 1.00 0.00 C ATOM 1004 NE ARG A 64 1.703 6.586 7.286 1.00 0.00 N ATOM 1005 CZ ARG A 64 0.518 7.073 7.637 1.00 0.00 C ATOM 1006 NH1 ARG A 64 -0.281 7.608 6.724 1.00 0.00 N ATOM 1007 NH2 ARG A 64 0.130 7.027 8.905 1.00 0.00 N ATOM 0 H ARG A 64 3.760 6.642 2.014 1.00 0.00 H new ATOM 0 HA ARG A 64 3.335 8.333 4.131 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.628 5.690 3.855 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.251 6.034 4.423 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.998 5.504 6.367 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.195 7.245 6.403 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.931 7.537 5.435 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.732 5.798 5.347 1.00 0.00 H new ATOM 0 HE ARG A 64 2.293 6.182 8.013 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.014 7.647 5.748 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.190 7.981 6.997 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.742 6.618 9.611 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.780 7.401 9.174 1.00 0.00 H new ATOM 1021 N ARG A 65 6.523 8.198 3.296 1.00 0.00 N ATOM 1022 CA ARG A 65 7.809 8.859 3.472 1.00 0.00 C ATOM 1023 C ARG A 65 7.691 10.359 3.219 1.00 0.00 C ATOM 1024 O ARG A 65 8.316 11.168 3.906 1.00 0.00 O ATOM 1025 CB ARG A 65 8.852 8.252 2.530 1.00 0.00 C ATOM 1026 CG ARG A 65 9.496 6.985 3.067 1.00 0.00 C ATOM 1027 CD ARG A 65 10.732 6.606 2.268 1.00 0.00 C ATOM 1028 NE ARG A 65 11.736 7.666 2.276 1.00 0.00 N ATOM 1029 CZ ARG A 65 12.902 7.578 1.647 1.00 0.00 C ATOM 1030 NH1 ARG A 65 13.210 6.485 0.963 1.00 0.00 N ATOM 1031 NH2 ARG A 65 13.764 8.586 1.701 1.00 0.00 N ATOM 0 H ARG A 65 6.517 7.471 2.581 1.00 0.00 H new ATOM 0 HA ARG A 65 8.128 8.707 4.503 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.379 8.031 1.573 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.630 8.991 2.339 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.768 7.129 4.113 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.776 6.168 3.034 1.00 0.00 H new ATOM 0 HD2 ARG A 65 11.164 5.694 2.680 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.445 6.386 1.240 1.00 0.00 H new ATOM 0 HE ARG A 65 11.530 8.521 2.793 1.00 0.00 H new ATOM 0 HH11 ARG A 65 12.550 5.708 0.919 1.00 0.00 H new ATOM 0 HH12 ARG A 65 14.107 6.421 0.481 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.531 9.429 2.226 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.660 8.518 1.218 1.00 0.00 H new