USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 382 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 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -1.24! C(o=-1.2!,f=-2.4!) USER MOD Single : A 27 GLN : amide:sc=-0.00905 X(o=-0.0091,f=-0.39) USER MOD Single : A 29 SER OG : rot 25:sc= -2.05! USER MOD Single : A 32 ASN : amide:sc=-0.00467 K(o=-0.0047,f=-1.4) USER MOD Single : A 33 SER OG : rot 3:sc= 0.445 USER MOD Single : A 34 SER OG : rot -49:sc= 1.74 USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.239 USER MOD Single : A 42 ASN : amide:sc= -0.0435 X(o=-0.043,f=-0.31) USER MOD Single : A 47 GLN : amide:sc= -0.0367 X(o=-0.037,f=-0.037) USER MOD Single : A 48 THR OG1 : rot -53:sc= -0.492 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.013 USER MOD Single : A 60 THR OG1 : rot 77:sc= 1.06 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.000215) USER MOD ----------------------------------------------------------------- ATOM 258 N THR A 19 7.441 -6.190 -7.263 1.00 0.00 N ATOM 259 CA THR A 19 6.954 -5.875 -8.599 1.00 0.00 C ATOM 260 C THR A 19 5.657 -5.076 -8.537 1.00 0.00 C ATOM 261 O THR A 19 4.830 -5.284 -7.650 1.00 0.00 O ATOM 262 CB THR A 19 6.718 -7.152 -9.427 1.00 0.00 C ATOM 263 OG1 THR A 19 6.352 -6.806 -10.768 1.00 0.00 O ATOM 264 CG2 THR A 19 5.625 -8.007 -8.803 1.00 0.00 C ATOM 0 HA THR A 19 7.725 -5.275 -9.083 1.00 0.00 H new ATOM 0 HB THR A 19 7.644 -7.726 -9.440 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.205 -7.623 -11.288 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.476 -8.903 -9.405 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.919 -8.293 -7.793 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.696 -7.438 -8.763 1.00 0.00 H new ATOM 272 N ALA A 20 5.486 -4.161 -9.486 1.00 0.00 N ATOM 273 CA ALA A 20 4.287 -3.332 -9.540 1.00 0.00 C ATOM 274 C ALA A 20 3.062 -4.108 -9.069 1.00 0.00 C ATOM 275 O ALA A 20 2.426 -3.741 -8.082 1.00 0.00 O ATOM 276 CB ALA A 20 4.072 -2.807 -10.952 1.00 0.00 C ATOM 0 H ALA A 20 6.162 -3.975 -10.227 1.00 0.00 H new ATOM 0 HA ALA A 20 4.429 -2.486 -8.868 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.174 -2.190 -10.978 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.932 -2.209 -11.253 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.956 -3.646 -11.638 1.00 0.00 H new ATOM 282 N GLU A 21 2.736 -5.181 -9.783 1.00 0.00 N ATOM 283 CA GLU A 21 1.585 -6.007 -9.438 1.00 0.00 C ATOM 284 C GLU A 21 1.498 -6.215 -7.929 1.00 0.00 C ATOM 285 O GLU A 21 0.435 -6.052 -7.330 1.00 0.00 O ATOM 286 CB GLU A 21 1.670 -7.361 -10.146 1.00 0.00 C ATOM 287 CG GLU A 21 0.350 -8.114 -10.179 1.00 0.00 C ATOM 288 CD GLU A 21 0.481 -9.493 -10.797 1.00 0.00 C ATOM 289 OE1 GLU A 21 0.887 -10.429 -10.076 1.00 0.00 O ATOM 290 OE2 GLU A 21 0.177 -9.636 -11.999 1.00 0.00 O ATOM 0 H GLU A 21 3.252 -5.498 -10.603 1.00 0.00 H new ATOM 0 HA GLU A 21 0.685 -5.488 -9.769 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.016 -7.206 -11.168 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.418 -7.977 -9.646 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -0.035 -8.210 -9.164 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.381 -7.535 -10.744 1.00 0.00 H new ATOM 297 N GLN A 22 2.624 -6.578 -7.321 1.00 0.00 N ATOM 298 CA GLN A 22 2.674 -6.810 -5.883 1.00 0.00 C ATOM 299 C GLN A 22 2.345 -5.534 -5.114 1.00 0.00 C ATOM 300 O GLN A 22 1.543 -5.550 -4.179 1.00 0.00 O ATOM 301 CB GLN A 22 4.057 -7.322 -5.476 1.00 0.00 C ATOM 302 CG GLN A 22 4.291 -8.783 -5.825 1.00 0.00 C ATOM 303 CD GLN A 22 5.700 -9.241 -5.503 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.673 -8.548 -5.799 1.00 0.00 O ATOM 305 NE2 GLN A 22 5.816 -10.415 -4.894 1.00 0.00 N ATOM 0 H GLN A 22 3.512 -6.717 -7.802 1.00 0.00 H new ATOM 0 HA GLN A 22 1.927 -7.565 -5.636 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.819 -6.714 -5.964 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.183 -7.189 -4.402 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.578 -9.402 -5.280 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.097 -8.935 -6.887 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.982 -10.956 -4.667 1.00 0.00 H new ATOM 0 HE22 GLN A 22 6.739 -10.775 -4.653 1.00 0.00 H new ATOM 314 N LEU A 23 2.969 -4.431 -5.512 1.00 0.00 N ATOM 315 CA LEU A 23 2.743 -3.146 -4.860 1.00 0.00 C ATOM 316 C LEU A 23 1.276 -2.739 -4.955 1.00 0.00 C ATOM 317 O LEU A 23 0.603 -2.566 -3.938 1.00 0.00 O ATOM 318 CB LEU A 23 3.625 -2.069 -5.493 1.00 0.00 C ATOM 319 CG LEU A 23 5.028 -1.918 -4.903 1.00 0.00 C ATOM 320 CD1 LEU A 23 5.710 -0.677 -5.458 1.00 0.00 C ATOM 321 CD2 LEU A 23 4.963 -1.858 -3.384 1.00 0.00 C ATOM 0 H LEU A 23 3.636 -4.401 -6.283 1.00 0.00 H new ATOM 0 HA LEU A 23 3.005 -3.249 -3.807 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.721 -2.286 -6.557 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.112 -1.111 -5.408 1.00 0.00 H new ATOM 0 HG LEU A 23 5.617 -2.789 -5.188 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.707 -0.586 -5.027 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.790 -0.760 -6.542 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.123 0.205 -5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.970 -1.751 -2.981 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.357 -1.005 -3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.515 -2.776 -3.002 1.00 0.00 H new ATOM 333 N ARG A 24 0.787 -2.588 -6.181 1.00 0.00 N ATOM 334 CA ARG A 24 -0.601 -2.202 -6.408 1.00 0.00 C ATOM 335 C ARG A 24 -1.513 -2.803 -5.343 1.00 0.00 C ATOM 336 O ARG A 24 -2.402 -2.130 -4.820 1.00 0.00 O ATOM 337 CB ARG A 24 -1.057 -2.651 -7.798 1.00 0.00 C ATOM 338 CG ARG A 24 -2.555 -2.519 -8.019 1.00 0.00 C ATOM 339 CD ARG A 24 -2.941 -2.885 -9.444 1.00 0.00 C ATOM 340 NE ARG A 24 -4.233 -2.320 -9.823 1.00 0.00 N ATOM 341 CZ ARG A 24 -4.927 -2.718 -10.883 1.00 0.00 C ATOM 342 NH1 ARG A 24 -4.456 -3.679 -11.665 1.00 0.00 N ATOM 343 NH2 ARG A 24 -6.096 -2.155 -11.162 1.00 0.00 N ATOM 0 H ARG A 24 1.331 -2.727 -7.033 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.665 -1.116 -6.346 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.534 -2.062 -8.551 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.766 -3.691 -7.948 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.086 -3.165 -7.320 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.867 -1.496 -7.807 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.174 -2.528 -10.131 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.977 -3.970 -9.543 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.624 -1.579 -9.242 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.558 -4.115 -11.453 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.991 -3.983 -12.478 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.462 -1.416 -10.562 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.628 -2.461 -11.976 1.00 0.00 H new ATOM 357 N VAL A 25 -1.289 -4.074 -5.027 1.00 0.00 N ATOM 358 CA VAL A 25 -2.090 -4.766 -4.024 1.00 0.00 C ATOM 359 C VAL A 25 -1.744 -4.287 -2.619 1.00 0.00 C ATOM 360 O VAL A 25 -2.557 -3.645 -1.952 1.00 0.00 O ATOM 361 CB VAL A 25 -1.889 -6.291 -4.099 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.690 -6.990 -3.012 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.275 -6.812 -5.476 1.00 0.00 C ATOM 0 H VAL A 25 -0.559 -4.646 -5.451 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.134 -4.534 -4.237 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.834 -6.509 -3.936 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.535 -8.067 -3.081 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.361 -6.638 -2.034 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.749 -6.767 -3.140 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.127 -7.891 -5.511 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.323 -6.583 -5.671 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.652 -6.335 -6.233 1.00 0.00 H new ATOM 373 N LEU A 26 -0.533 -4.604 -2.173 1.00 0.00 N ATOM 374 CA LEU A 26 -0.078 -4.205 -0.846 1.00 0.00 C ATOM 375 C LEU A 26 -0.526 -2.784 -0.520 1.00 0.00 C ATOM 376 O LEU A 26 -1.135 -2.539 0.521 1.00 0.00 O ATOM 377 CB LEU A 26 1.446 -4.305 -0.756 1.00 0.00 C ATOM 378 CG LEU A 26 2.024 -5.720 -0.707 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.461 -5.727 -1.207 1.00 0.00 C ATOM 380 CD2 LEU A 26 1.946 -6.279 0.706 1.00 0.00 C ATOM 0 H LEU A 26 0.151 -5.136 -2.711 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.524 -4.882 -0.118 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.875 -3.788 -1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.773 -3.769 0.135 1.00 0.00 H new ATOM 0 HG LEU A 26 1.430 -6.358 -1.362 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.856 -6.742 -1.165 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.490 -5.369 -2.236 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.068 -5.075 -0.579 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.362 -7.287 0.722 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.515 -5.641 1.382 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.905 -6.311 1.028 1.00 0.00 H new ATOM 392 N GLN A 27 -0.221 -1.853 -1.418 1.00 0.00 N ATOM 393 CA GLN A 27 -0.594 -0.456 -1.226 1.00 0.00 C ATOM 394 C GLN A 27 -2.096 -0.321 -0.993 1.00 0.00 C ATOM 395 O GLN A 27 -2.530 0.342 -0.052 1.00 0.00 O ATOM 396 CB GLN A 27 -0.177 0.376 -2.440 1.00 0.00 C ATOM 397 CG GLN A 27 0.156 1.820 -2.101 1.00 0.00 C ATOM 398 CD GLN A 27 -0.121 2.768 -3.252 1.00 0.00 C ATOM 399 OE1 GLN A 27 -0.093 2.373 -4.418 1.00 0.00 O ATOM 400 NE2 GLN A 27 -0.391 4.028 -2.930 1.00 0.00 N ATOM 0 H GLN A 27 0.283 -2.040 -2.285 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.073 -0.084 -0.344 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.691 -0.088 -2.908 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.982 0.360 -3.175 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.426 2.129 -1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.207 1.891 -1.822 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.404 4.313 -1.951 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.586 4.711 -3.662 1.00 0.00 H new ATOM 409 N ALA A 28 -2.883 -0.953 -1.858 1.00 0.00 N ATOM 410 CA ALA A 28 -4.335 -0.904 -1.745 1.00 0.00 C ATOM 411 C ALA A 28 -4.803 -1.494 -0.419 1.00 0.00 C ATOM 412 O ALA A 28 -5.951 -1.309 -0.017 1.00 0.00 O ATOM 413 CB ALA A 28 -4.980 -1.641 -2.909 1.00 0.00 C ATOM 0 H ALA A 28 -2.539 -1.505 -2.644 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.642 0.141 -1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.065 -1.596 -2.812 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.680 -1.173 -3.847 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.658 -2.682 -2.904 1.00 0.00 H new ATOM 419 N SER A 29 -3.906 -2.206 0.256 1.00 0.00 N ATOM 420 CA SER A 29 -4.229 -2.828 1.535 1.00 0.00 C ATOM 421 C SER A 29 -3.794 -1.939 2.696 1.00 0.00 C ATOM 422 O SER A 29 -4.625 -1.446 3.460 1.00 0.00 O ATOM 423 CB SER A 29 -3.554 -4.197 1.646 1.00 0.00 C ATOM 424 OG SER A 29 -4.016 -4.902 2.785 1.00 0.00 O ATOM 0 H SER A 29 -2.950 -2.366 -0.061 1.00 0.00 H new ATOM 0 HA SER A 29 -5.310 -2.959 1.585 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.756 -4.780 0.747 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.473 -4.069 1.707 1.00 0.00 H new ATOM 0 HG SER A 29 -4.907 -4.577 3.032 1.00 0.00 H new ATOM 430 N PHE A 30 -2.487 -1.738 2.822 1.00 0.00 N ATOM 431 CA PHE A 30 -1.940 -0.909 3.890 1.00 0.00 C ATOM 432 C PHE A 30 -2.741 0.381 4.042 1.00 0.00 C ATOM 433 O PHE A 30 -2.954 0.866 5.154 1.00 0.00 O ATOM 434 CB PHE A 30 -0.472 -0.581 3.609 1.00 0.00 C ATOM 435 CG PHE A 30 0.046 0.581 4.408 1.00 0.00 C ATOM 436 CD1 PHE A 30 0.532 0.394 5.692 1.00 0.00 C ATOM 437 CD2 PHE A 30 0.047 1.860 3.875 1.00 0.00 C ATOM 438 CE1 PHE A 30 1.008 1.461 6.429 1.00 0.00 C ATOM 439 CE2 PHE A 30 0.523 2.931 4.607 1.00 0.00 C ATOM 440 CZ PHE A 30 1.005 2.731 5.886 1.00 0.00 C ATOM 0 H PHE A 30 -1.786 -2.138 2.198 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.008 -1.470 4.822 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.136 -1.460 3.824 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.353 -0.364 2.548 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.539 -0.597 6.121 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.329 2.022 2.875 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.382 1.302 7.430 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.518 3.923 4.180 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.379 3.566 6.460 1.00 0.00 H new ATOM 450 N LEU A 31 -3.183 0.932 2.916 1.00 0.00 N ATOM 451 CA LEU A 31 -3.961 2.166 2.922 1.00 0.00 C ATOM 452 C LEU A 31 -5.140 2.062 3.884 1.00 0.00 C ATOM 453 O LEU A 31 -5.221 2.800 4.865 1.00 0.00 O ATOM 454 CB LEU A 31 -4.463 2.482 1.513 1.00 0.00 C ATOM 455 CG LEU A 31 -3.504 3.268 0.618 1.00 0.00 C ATOM 456 CD1 LEU A 31 -3.953 3.202 -0.833 1.00 0.00 C ATOM 457 CD2 LEU A 31 -3.406 4.714 1.083 1.00 0.00 C ATOM 0 H LEU A 31 -3.016 0.544 1.988 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.312 2.974 3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.704 1.542 1.016 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.392 3.045 1.598 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.515 2.816 0.691 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.259 3.767 -1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.971 2.163 -1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.952 3.629 -0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.719 5.259 0.435 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.391 5.178 1.039 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.037 4.742 2.108 1.00 0.00 H new ATOM 469 N ASN A 32 -6.052 1.138 3.596 1.00 0.00 N ATOM 470 CA ASN A 32 -7.227 0.936 4.436 1.00 0.00 C ATOM 471 C ASN A 32 -6.860 1.025 5.914 1.00 0.00 C ATOM 472 O ASN A 32 -7.493 1.752 6.680 1.00 0.00 O ATOM 473 CB ASN A 32 -7.865 -0.422 4.138 1.00 0.00 C ATOM 474 CG ASN A 32 -9.217 -0.584 4.806 1.00 0.00 C ATOM 475 OD1 ASN A 32 -9.778 0.374 5.338 1.00 0.00 O ATOM 476 ND2 ASN A 32 -9.747 -1.802 4.780 1.00 0.00 N ATOM 0 H ASN A 32 -6.000 0.518 2.788 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.945 1.724 4.210 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.979 -0.538 3.060 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.198 -1.216 4.476 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.655 -1.972 5.212 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.246 -2.567 4.328 1.00 0.00 H new ATOM 483 N SER A 33 -5.832 0.280 6.309 1.00 0.00 N ATOM 484 CA SER A 33 -5.382 0.271 7.696 1.00 0.00 C ATOM 485 C SER A 33 -3.909 -0.114 7.787 1.00 0.00 C ATOM 486 O SER A 33 -3.543 -1.268 7.564 1.00 0.00 O ATOM 487 CB SER A 33 -6.227 -0.701 8.522 1.00 0.00 C ATOM 488 OG SER A 33 -7.567 -0.252 8.624 1.00 0.00 O ATOM 0 H SER A 33 -5.295 -0.325 5.688 1.00 0.00 H new ATOM 0 HA SER A 33 -5.502 1.277 8.097 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.205 -1.689 8.061 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.798 -0.804 9.519 1.00 0.00 H new ATOM 0 HG SER A 33 -7.679 0.566 8.097 1.00 0.00 H new ATOM 494 N SER A 34 -3.068 0.861 8.116 1.00 0.00 N ATOM 495 CA SER A 34 -1.633 0.626 8.233 1.00 0.00 C ATOM 496 C SER A 34 -1.351 -0.590 9.110 1.00 0.00 C ATOM 497 O SER A 34 -0.438 -1.369 8.836 1.00 0.00 O ATOM 498 CB SER A 34 -0.939 1.859 8.814 1.00 0.00 C ATOM 499 OG SER A 34 -0.995 2.949 7.910 1.00 0.00 O ATOM 0 H SER A 34 -3.355 1.821 8.306 1.00 0.00 H new ATOM 0 HA SER A 34 -1.239 0.432 7.235 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.414 2.138 9.755 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.101 1.622 9.039 1.00 0.00 H new ATOM 0 HG SER A 34 -0.703 2.653 7.023 1.00 0.00 H new ATOM 505 N VAL A 35 -2.143 -0.747 10.166 1.00 0.00 N ATOM 506 CA VAL A 35 -1.981 -1.868 11.084 1.00 0.00 C ATOM 507 C VAL A 35 -2.385 -3.181 10.423 1.00 0.00 C ATOM 508 O VAL A 35 -3.572 -3.464 10.252 1.00 0.00 O ATOM 509 CB VAL A 35 -2.815 -1.671 12.363 1.00 0.00 C ATOM 510 CG1 VAL A 35 -2.640 -2.855 13.302 1.00 0.00 C ATOM 511 CG2 VAL A 35 -2.432 -0.371 13.054 1.00 0.00 C ATOM 0 H VAL A 35 -2.904 -0.112 10.407 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.925 -1.909 11.351 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.867 -1.611 12.084 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -3.237 -2.698 14.201 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.968 -3.767 12.803 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.589 -2.950 13.576 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.031 -0.248 13.956 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.376 -0.399 13.321 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.614 0.466 12.380 1.00 0.00 H new ATOM 521 N LEU A 36 -1.391 -3.982 10.054 1.00 0.00 N ATOM 522 CA LEU A 36 -1.643 -5.268 9.412 1.00 0.00 C ATOM 523 C LEU A 36 -2.236 -6.264 10.403 1.00 0.00 C ATOM 524 O LEU A 36 -1.763 -6.390 11.533 1.00 0.00 O ATOM 525 CB LEU A 36 -0.347 -5.827 8.823 1.00 0.00 C ATOM 526 CG LEU A 36 -0.508 -6.933 7.779 1.00 0.00 C ATOM 527 CD1 LEU A 36 -0.967 -6.351 6.451 1.00 0.00 C ATOM 528 CD2 LEU A 36 0.798 -7.696 7.605 1.00 0.00 C ATOM 0 H LEU A 36 -0.404 -3.764 10.188 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.363 -5.111 8.609 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.207 -5.005 8.370 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.264 -6.212 9.640 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.270 -7.629 8.130 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.076 -7.153 5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.925 -5.850 6.585 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.229 -5.633 6.094 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.665 -8.479 6.859 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.579 -7.010 7.277 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.086 -8.146 8.555 1.00 0.00 H new ATOM 540 N THR A 37 -3.275 -6.972 9.971 1.00 0.00 N ATOM 541 CA THR A 37 -3.933 -7.958 10.819 1.00 0.00 C ATOM 542 C THR A 37 -3.758 -9.367 10.263 1.00 0.00 C ATOM 543 O THR A 37 -3.784 -9.572 9.049 1.00 0.00 O ATOM 544 CB THR A 37 -5.437 -7.660 10.965 1.00 0.00 C ATOM 545 OG1 THR A 37 -6.025 -7.462 9.674 1.00 0.00 O ATOM 546 CG2 THR A 37 -5.664 -6.426 11.825 1.00 0.00 C ATOM 0 H THR A 37 -3.679 -6.881 9.039 1.00 0.00 H new ATOM 0 HA THR A 37 -3.461 -7.896 11.799 1.00 0.00 H new ATOM 0 HB THR A 37 -5.908 -8.514 11.452 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.982 -7.275 9.775 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.734 -6.236 11.913 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.242 -6.591 12.816 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.180 -5.566 11.362 1.00 0.00 H new ATOM 554 N ASP A 38 -3.580 -10.333 11.157 1.00 0.00 N ATOM 555 CA ASP A 38 -3.401 -11.723 10.754 1.00 0.00 C ATOM 556 C ASP A 38 -4.229 -12.040 9.512 1.00 0.00 C ATOM 557 O ASP A 38 -3.722 -12.612 8.548 1.00 0.00 O ATOM 558 CB ASP A 38 -3.794 -12.661 11.897 1.00 0.00 C ATOM 559 CG ASP A 38 -3.350 -14.090 11.652 1.00 0.00 C ATOM 560 OD1 ASP A 38 -2.320 -14.282 10.972 1.00 0.00 O ATOM 561 OD2 ASP A 38 -4.032 -15.016 12.139 1.00 0.00 O ATOM 0 H ASP A 38 -3.556 -10.179 12.165 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.348 -11.874 10.515 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.353 -12.301 12.827 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -4.876 -12.637 12.027 1.00 0.00 H new ATOM 566 N GLU A 39 -5.504 -11.665 9.545 1.00 0.00 N ATOM 567 CA GLU A 39 -6.401 -11.911 8.423 1.00 0.00 C ATOM 568 C GLU A 39 -5.861 -11.275 7.145 1.00 0.00 C ATOM 569 O GLU A 39 -5.614 -11.962 6.154 1.00 0.00 O ATOM 570 CB GLU A 39 -7.797 -11.365 8.727 1.00 0.00 C ATOM 571 CG GLU A 39 -7.795 -9.923 9.206 1.00 0.00 C ATOM 572 CD GLU A 39 -8.964 -9.610 10.120 1.00 0.00 C ATOM 573 OE1 GLU A 39 -9.415 -10.525 10.840 1.00 0.00 O ATOM 574 OE2 GLU A 39 -9.428 -8.450 10.115 1.00 0.00 O ATOM 0 H GLU A 39 -5.938 -11.190 10.336 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.466 -12.989 8.273 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.411 -11.440 7.829 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.265 -11.991 9.487 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -6.862 -9.720 9.733 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -7.825 -9.257 8.343 1.00 0.00 H new ATOM 581 N GLU A 40 -5.682 -9.958 7.177 1.00 0.00 N ATOM 582 CA GLU A 40 -5.173 -9.229 6.021 1.00 0.00 C ATOM 583 C GLU A 40 -3.862 -9.835 5.530 1.00 0.00 C ATOM 584 O GLU A 40 -3.697 -10.106 4.340 1.00 0.00 O ATOM 585 CB GLU A 40 -4.966 -7.754 6.372 1.00 0.00 C ATOM 586 CG GLU A 40 -4.160 -6.989 5.335 1.00 0.00 C ATOM 587 CD GLU A 40 -4.544 -5.524 5.262 1.00 0.00 C ATOM 588 OE1 GLU A 40 -5.646 -5.225 4.754 1.00 0.00 O ATOM 589 OE2 GLU A 40 -3.744 -4.677 5.710 1.00 0.00 O ATOM 0 H GLU A 40 -5.882 -9.375 7.990 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.910 -9.305 5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.939 -7.277 6.488 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.461 -7.686 7.335 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -3.099 -7.071 5.572 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.305 -7.448 4.357 1.00 0.00 H new ATOM 596 N LEU A 41 -2.931 -10.044 6.454 1.00 0.00 N ATOM 597 CA LEU A 41 -1.633 -10.618 6.116 1.00 0.00 C ATOM 598 C LEU A 41 -1.797 -11.879 5.274 1.00 0.00 C ATOM 599 O LEU A 41 -1.122 -12.053 4.261 1.00 0.00 O ATOM 600 CB LEU A 41 -0.848 -10.940 7.390 1.00 0.00 C ATOM 601 CG LEU A 41 0.666 -11.077 7.228 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.351 -11.059 8.586 1.00 0.00 C ATOM 603 CD2 LEU A 41 1.008 -12.353 6.474 1.00 0.00 C ATOM 0 H LEU A 41 -3.050 -9.825 7.443 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.080 -9.883 5.531 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.046 -10.157 8.122 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.235 -11.870 7.806 1.00 0.00 H new ATOM 0 HG LEU A 41 1.029 -10.228 6.649 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.428 -11.158 8.452 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.133 -10.118 9.091 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.983 -11.889 9.190 1.00 0.00 H new ATOM 0 HD21 LEU A 41 2.090 -12.434 6.368 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.632 -13.214 7.027 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.548 -12.327 5.486 1.00 0.00 H new ATOM 615 N ASN A 42 -2.700 -12.756 5.701 1.00 0.00 N ATOM 616 CA ASN A 42 -2.955 -14.001 4.986 1.00 0.00 C ATOM 617 C ASN A 42 -3.387 -13.724 3.549 1.00 0.00 C ATOM 618 O ASN A 42 -2.753 -14.184 2.599 1.00 0.00 O ATOM 619 CB ASN A 42 -4.031 -14.816 5.706 1.00 0.00 C ATOM 620 CG ASN A 42 -3.450 -15.727 6.770 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.490 -16.456 6.523 1.00 0.00 O ATOM 622 ND2 ASN A 42 -4.033 -15.689 7.963 1.00 0.00 N ATOM 0 H ASN A 42 -3.267 -12.627 6.539 1.00 0.00 H new ATOM 0 HA ASN A 42 -2.028 -14.575 4.964 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.750 -14.138 6.165 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.578 -15.415 4.978 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.687 -16.280 8.719 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.827 -15.069 8.123 1.00 0.00 H new ATOM 629 N ARG A 43 -4.470 -12.969 3.398 1.00 0.00 N ATOM 630 CA ARG A 43 -4.988 -12.631 2.078 1.00 0.00 C ATOM 631 C ARG A 43 -3.860 -12.193 1.147 1.00 0.00 C ATOM 632 O ARG A 43 -3.763 -12.657 0.011 1.00 0.00 O ATOM 633 CB ARG A 43 -6.034 -11.520 2.186 1.00 0.00 C ATOM 634 CG ARG A 43 -7.452 -12.035 2.376 1.00 0.00 C ATOM 635 CD ARG A 43 -7.699 -12.466 3.814 1.00 0.00 C ATOM 636 NE ARG A 43 -7.997 -11.329 4.682 1.00 0.00 N ATOM 637 CZ ARG A 43 -9.188 -10.744 4.743 1.00 0.00 C ATOM 638 NH1 ARG A 43 -10.187 -11.186 3.992 1.00 0.00 N ATOM 639 NH2 ARG A 43 -9.381 -9.715 5.558 1.00 0.00 N ATOM 0 H ARG A 43 -5.006 -12.580 4.174 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.456 -13.522 1.660 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.777 -10.871 3.023 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.996 -10.908 1.285 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.163 -11.256 2.101 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.627 -12.878 1.707 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.529 -13.172 3.844 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -6.821 -12.990 4.191 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.250 -10.965 5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.042 -11.977 3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.100 -10.735 4.041 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.615 -9.373 6.138 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.296 -9.266 5.605 1.00 0.00 H new ATOM 653 N LEU A 44 -3.011 -11.296 1.637 1.00 0.00 N ATOM 654 CA LEU A 44 -1.890 -10.795 0.850 1.00 0.00 C ATOM 655 C LEU A 44 -0.872 -11.900 0.586 1.00 0.00 C ATOM 656 O LEU A 44 -0.429 -12.092 -0.547 1.00 0.00 O ATOM 657 CB LEU A 44 -1.215 -9.627 1.573 1.00 0.00 C ATOM 658 CG LEU A 44 -2.105 -8.421 1.874 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.384 -7.440 2.786 1.00 0.00 C ATOM 660 CD2 LEU A 44 -2.532 -7.737 0.584 1.00 0.00 C ATOM 0 H LEU A 44 -3.078 -10.901 2.575 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.278 -10.447 -0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.806 -9.995 2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.372 -9.290 0.969 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.999 -8.774 2.388 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.033 -6.588 2.989 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.130 -7.934 3.724 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.472 -7.094 2.299 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.165 -6.881 0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.649 -7.398 0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.089 -8.441 -0.034 1.00 0.00 H new ATOM 672 N ARG A 45 -0.508 -12.626 1.638 1.00 0.00 N ATOM 673 CA ARG A 45 0.456 -13.713 1.519 1.00 0.00 C ATOM 674 C ARG A 45 0.178 -14.553 0.276 1.00 0.00 C ATOM 675 O ARG A 45 1.077 -15.198 -0.264 1.00 0.00 O ATOM 676 CB ARG A 45 0.415 -14.598 2.766 1.00 0.00 C ATOM 677 CG ARG A 45 1.747 -15.252 3.094 1.00 0.00 C ATOM 678 CD ARG A 45 1.779 -15.766 4.524 1.00 0.00 C ATOM 679 NE ARG A 45 1.083 -17.043 4.662 1.00 0.00 N ATOM 680 CZ ARG A 45 0.890 -17.653 5.826 1.00 0.00 C ATOM 681 NH1 ARG A 45 1.340 -17.106 6.947 1.00 0.00 N ATOM 682 NH2 ARG A 45 0.247 -18.812 5.871 1.00 0.00 N ATOM 0 H ARG A 45 -0.866 -12.481 2.582 1.00 0.00 H new ATOM 0 HA ARG A 45 1.450 -13.275 1.425 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.096 -13.997 3.617 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.336 -15.375 2.625 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.927 -16.078 2.406 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.553 -14.533 2.947 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.814 -15.881 4.845 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.320 -15.030 5.184 1.00 0.00 H new ATOM 0 HE ARG A 45 0.726 -17.491 3.818 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.836 -16.215 6.917 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.191 -17.576 7.840 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.100 -19.236 5.011 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.100 -19.279 6.766 1.00 0.00 H new ATOM 696 N ALA A 46 -1.074 -14.542 -0.171 1.00 0.00 N ATOM 697 CA ALA A 46 -1.470 -15.301 -1.351 1.00 0.00 C ATOM 698 C ALA A 46 -1.500 -14.414 -2.591 1.00 0.00 C ATOM 699 O ALA A 46 -1.085 -14.830 -3.672 1.00 0.00 O ATOM 700 CB ALA A 46 -2.829 -15.948 -1.130 1.00 0.00 C ATOM 0 H ALA A 46 -1.831 -14.016 0.266 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.729 -16.083 -1.515 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.113 -16.512 -2.019 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.777 -16.622 -0.275 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.573 -15.175 -0.938 1.00 0.00 H new ATOM 706 N GLN A 47 -1.993 -13.191 -2.426 1.00 0.00 N ATOM 707 CA GLN A 47 -2.077 -12.246 -3.533 1.00 0.00 C ATOM 708 C GLN A 47 -0.687 -11.814 -3.988 1.00 0.00 C ATOM 709 O GLN A 47 -0.325 -11.973 -5.154 1.00 0.00 O ATOM 710 CB GLN A 47 -2.897 -11.021 -3.124 1.00 0.00 C ATOM 711 CG GLN A 47 -4.395 -11.203 -3.307 1.00 0.00 C ATOM 712 CD GLN A 47 -4.816 -11.151 -4.762 1.00 0.00 C ATOM 713 OE1 GLN A 47 -4.820 -10.087 -5.382 1.00 0.00 O ATOM 714 NE2 GLN A 47 -5.174 -12.303 -5.316 1.00 0.00 N ATOM 0 H GLN A 47 -2.340 -12.831 -1.537 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.572 -12.745 -4.366 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.693 -10.790 -2.079 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.569 -10.163 -3.710 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.696 -12.160 -2.880 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.922 -10.427 -2.752 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.156 -13.161 -4.765 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.467 -12.330 -6.293 1.00 0.00 H new ATOM 723 N THR A 48 0.090 -11.266 -3.059 1.00 0.00 N ATOM 724 CA THR A 48 1.440 -10.809 -3.364 1.00 0.00 C ATOM 725 C THR A 48 2.423 -11.974 -3.385 1.00 0.00 C ATOM 726 O THR A 48 3.599 -11.803 -3.707 1.00 0.00 O ATOM 727 CB THR A 48 1.924 -9.763 -2.342 1.00 0.00 C ATOM 728 OG1 THR A 48 2.257 -10.403 -1.106 1.00 0.00 O ATOM 729 CG2 THR A 48 0.855 -8.708 -2.101 1.00 0.00 C ATOM 0 H THR A 48 -0.193 -11.128 -2.089 1.00 0.00 H new ATOM 0 HA THR A 48 1.402 -10.350 -4.352 1.00 0.00 H new ATOM 0 HB THR A 48 2.810 -9.274 -2.747 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.500 -10.949 -0.806 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.219 -7.980 -1.376 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.625 -8.202 -3.039 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.046 -9.185 -1.715 1.00 0.00 H new ATOM 737 N LYS A 49 1.934 -13.161 -3.040 1.00 0.00 N ATOM 738 CA LYS A 49 2.769 -14.356 -3.021 1.00 0.00 C ATOM 739 C LYS A 49 4.051 -14.113 -2.231 1.00 0.00 C ATOM 740 O LYS A 49 5.106 -14.658 -2.556 1.00 0.00 O ATOM 741 CB LYS A 49 3.111 -14.787 -4.449 1.00 0.00 C ATOM 742 CG LYS A 49 1.891 -15.032 -5.319 1.00 0.00 C ATOM 743 CD LYS A 49 1.389 -16.460 -5.188 1.00 0.00 C ATOM 744 CE LYS A 49 0.389 -16.802 -6.282 1.00 0.00 C ATOM 745 NZ LYS A 49 0.307 -18.270 -6.519 1.00 0.00 N ATOM 0 H LYS A 49 0.963 -13.321 -2.770 1.00 0.00 H new ATOM 0 HA LYS A 49 2.208 -15.152 -2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.729 -14.019 -4.913 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.709 -15.698 -4.411 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.098 -14.339 -5.038 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.139 -14.827 -6.360 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.232 -17.149 -5.236 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.922 -16.595 -4.212 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.595 -16.423 -6.006 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.676 -16.300 -7.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -0.385 -18.462 -7.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.240 -18.628 -6.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 0.008 -18.747 -5.644 1.00 0.00 H new ATOM 759 N LEU A 50 3.953 -13.291 -1.191 1.00 0.00 N ATOM 760 CA LEU A 50 5.104 -12.977 -0.353 1.00 0.00 C ATOM 761 C LEU A 50 4.996 -13.666 1.003 1.00 0.00 C ATOM 762 O LEU A 50 3.979 -14.286 1.317 1.00 0.00 O ATOM 763 CB LEU A 50 5.222 -11.463 -0.161 1.00 0.00 C ATOM 764 CG LEU A 50 5.937 -10.699 -1.276 1.00 0.00 C ATOM 765 CD1 LEU A 50 5.842 -9.199 -1.040 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.392 -11.134 -1.373 1.00 0.00 C ATOM 0 H LEU A 50 3.088 -12.830 -0.909 1.00 0.00 H new ATOM 0 HA LEU A 50 5.999 -13.345 -0.856 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.219 -11.051 -0.051 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.747 -11.275 0.775 1.00 0.00 H new ATOM 0 HG LEU A 50 5.446 -10.930 -2.221 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.356 -8.671 -1.843 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.794 -8.899 -1.021 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.307 -8.951 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.885 -10.580 -2.172 1.00 0.00 H new ATOM 0 HD22 LEU A 50 7.896 -10.933 -0.427 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.439 -12.201 -1.589 1.00 0.00 H new ATOM 778 N THR A 51 6.050 -13.552 1.805 1.00 0.00 N ATOM 779 CA THR A 51 6.073 -14.163 3.128 1.00 0.00 C ATOM 780 C THR A 51 5.645 -13.168 4.201 1.00 0.00 C ATOM 781 O THR A 51 5.493 -11.976 3.931 1.00 0.00 O ATOM 782 CB THR A 51 7.474 -14.701 3.474 1.00 0.00 C ATOM 783 OG1 THR A 51 7.384 -15.648 4.544 1.00 0.00 O ATOM 784 CG2 THR A 51 8.407 -13.567 3.870 1.00 0.00 C ATOM 0 H THR A 51 6.899 -13.042 1.561 1.00 0.00 H new ATOM 0 HA THR A 51 5.368 -14.994 3.104 1.00 0.00 H new ATOM 0 HB THR A 51 7.880 -15.191 2.589 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.279 -15.987 4.757 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.390 -13.972 4.110 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.496 -12.863 3.042 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.004 -13.052 4.742 1.00 0.00 H new ATOM 792 N ARG A 52 5.452 -13.664 5.419 1.00 0.00 N ATOM 793 CA ARG A 52 5.041 -12.817 6.532 1.00 0.00 C ATOM 794 C ARG A 52 6.017 -11.661 6.726 1.00 0.00 C ATOM 795 O ARG A 52 5.618 -10.497 6.756 1.00 0.00 O ATOM 796 CB ARG A 52 4.946 -13.640 7.818 1.00 0.00 C ATOM 797 CG ARG A 52 3.987 -13.059 8.844 1.00 0.00 C ATOM 798 CD ARG A 52 4.373 -13.462 10.259 1.00 0.00 C ATOM 799 NE ARG A 52 3.962 -12.465 11.243 1.00 0.00 N ATOM 800 CZ ARG A 52 4.514 -11.261 11.344 1.00 0.00 C ATOM 801 NH1 ARG A 52 5.494 -10.906 10.524 1.00 0.00 N ATOM 802 NH2 ARG A 52 4.085 -10.408 12.266 1.00 0.00 N ATOM 0 H ARG A 52 5.574 -14.648 5.660 1.00 0.00 H new ATOM 0 HA ARG A 52 4.059 -12.405 6.299 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.628 -14.652 7.569 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.938 -13.718 8.263 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.981 -11.972 8.763 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.974 -13.400 8.631 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.914 -14.421 10.501 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.453 -13.602 10.314 1.00 0.00 H new ATOM 0 HE ARG A 52 3.210 -12.706 11.888 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.826 -11.558 9.813 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.916 -9.981 10.604 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.331 -10.677 12.898 1.00 0.00 H new ATOM 0 HH22 ARG A 52 4.510 -9.484 12.343 1.00 0.00 H new ATOM 816 N ARG A 53 7.298 -11.991 6.857 1.00 0.00 N ATOM 817 CA ARG A 53 8.331 -10.980 7.049 1.00 0.00 C ATOM 818 C ARG A 53 8.245 -9.903 5.973 1.00 0.00 C ATOM 819 O ARG A 53 8.162 -8.713 6.277 1.00 0.00 O ATOM 820 CB ARG A 53 9.717 -11.627 7.029 1.00 0.00 C ATOM 821 CG ARG A 53 10.822 -10.717 7.541 1.00 0.00 C ATOM 822 CD ARG A 53 12.095 -11.496 7.831 1.00 0.00 C ATOM 823 NE ARG A 53 13.218 -10.614 8.141 1.00 0.00 N ATOM 824 CZ ARG A 53 14.338 -11.027 8.723 1.00 0.00 C ATOM 825 NH1 ARG A 53 14.485 -12.302 9.056 1.00 0.00 N ATOM 826 NH2 ARG A 53 15.315 -10.164 8.972 1.00 0.00 N ATOM 0 H ARG A 53 7.645 -12.950 6.834 1.00 0.00 H new ATOM 0 HA ARG A 53 8.170 -10.512 8.020 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.694 -12.533 7.635 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.952 -11.931 6.009 1.00 0.00 H new ATOM 0 HG2 ARG A 53 11.028 -9.942 6.802 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.488 -10.212 8.448 1.00 0.00 H new ATOM 0 HD2 ARG A 53 11.923 -12.172 8.668 1.00 0.00 H new ATOM 0 HD3 ARG A 53 12.346 -12.114 6.969 1.00 0.00 H new ATOM 0 HE ARG A 53 13.137 -9.627 7.897 1.00 0.00 H new ATOM 0 HH11 ARG A 53 13.737 -12.968 8.865 1.00 0.00 H new ATOM 0 HH12 ARG A 53 15.346 -12.616 9.503 1.00 0.00 H new ATOM 0 HH21 ARG A 53 15.206 -9.183 8.716 1.00 0.00 H new ATOM 0 HH22 ARG A 53 16.175 -10.482 9.419 1.00 0.00 H new ATOM 840 N GLU A 54 8.266 -10.328 4.713 1.00 0.00 N ATOM 841 CA GLU A 54 8.191 -9.399 3.592 1.00 0.00 C ATOM 842 C GLU A 54 7.047 -8.407 3.783 1.00 0.00 C ATOM 843 O GLU A 54 7.267 -7.198 3.858 1.00 0.00 O ATOM 844 CB GLU A 54 8.005 -10.163 2.279 1.00 0.00 C ATOM 845 CG GLU A 54 9.313 -10.579 1.627 1.00 0.00 C ATOM 846 CD GLU A 54 10.249 -11.281 2.592 1.00 0.00 C ATOM 847 OE1 GLU A 54 10.622 -10.664 3.612 1.00 0.00 O ATOM 848 OE2 GLU A 54 10.607 -12.448 2.328 1.00 0.00 O ATOM 0 H GLU A 54 8.334 -11.309 4.444 1.00 0.00 H new ATOM 0 HA GLU A 54 9.128 -8.843 3.551 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.404 -11.052 2.468 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.443 -9.541 1.582 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.101 -11.240 0.786 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.809 -9.697 1.222 1.00 0.00 H new ATOM 855 N ILE A 55 5.827 -8.928 3.860 1.00 0.00 N ATOM 856 CA ILE A 55 4.649 -8.089 4.042 1.00 0.00 C ATOM 857 C ILE A 55 4.730 -7.304 5.347 1.00 0.00 C ATOM 858 O ILE A 55 4.924 -6.088 5.341 1.00 0.00 O ATOM 859 CB ILE A 55 3.356 -8.926 4.038 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.289 -9.794 2.780 1.00 0.00 C ATOM 861 CG2 ILE A 55 2.138 -8.018 4.127 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.173 -10.815 2.810 1.00 0.00 C ATOM 0 H ILE A 55 5.629 -9.927 3.799 1.00 0.00 H new ATOM 0 HA ILE A 55 4.624 -7.393 3.203 1.00 0.00 H new ATOM 0 HB ILE A 55 3.361 -9.581 4.909 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.158 -9.150 1.910 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.240 -10.311 2.654 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.232 -8.624 4.123 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.183 -7.438 5.049 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.126 -7.341 3.273 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.185 -11.395 1.887 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.314 -11.483 3.660 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.215 -10.304 2.905 1.00 0.00 H new ATOM 874 N ASP A 56 4.581 -8.008 6.464 1.00 0.00 N ATOM 875 CA ASP A 56 4.639 -7.378 7.778 1.00 0.00 C ATOM 876 C ASP A 56 5.682 -6.264 7.800 1.00 0.00 C ATOM 877 O ASP A 56 5.429 -5.175 8.314 1.00 0.00 O ATOM 878 CB ASP A 56 4.963 -8.418 8.851 1.00 0.00 C ATOM 879 CG ASP A 56 5.384 -7.784 10.163 1.00 0.00 C ATOM 880 OD1 ASP A 56 4.636 -6.925 10.674 1.00 0.00 O ATOM 881 OD2 ASP A 56 6.462 -8.149 10.678 1.00 0.00 O ATOM 0 H ASP A 56 4.419 -9.015 6.486 1.00 0.00 H new ATOM 0 HA ASP A 56 3.663 -6.942 7.989 1.00 0.00 H new ATOM 0 HB2 ASP A 56 4.089 -9.047 9.019 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.760 -9.069 8.493 1.00 0.00 H new ATOM 886 N ALA A 57 6.854 -6.546 7.241 1.00 0.00 N ATOM 887 CA ALA A 57 7.934 -5.568 7.196 1.00 0.00 C ATOM 888 C ALA A 57 7.553 -4.369 6.334 1.00 0.00 C ATOM 889 O ALA A 57 7.742 -3.220 6.734 1.00 0.00 O ATOM 890 CB ALA A 57 9.209 -6.213 6.674 1.00 0.00 C ATOM 0 H ALA A 57 7.080 -7.444 6.813 1.00 0.00 H new ATOM 0 HA ALA A 57 8.110 -5.211 8.211 1.00 0.00 H new ATOM 0 HB1 ALA A 57 10.007 -5.471 6.646 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.498 -7.032 7.332 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.037 -6.599 5.669 1.00 0.00 H new ATOM 896 N TRP A 58 7.019 -4.644 5.150 1.00 0.00 N ATOM 897 CA TRP A 58 6.613 -3.587 4.231 1.00 0.00 C ATOM 898 C TRP A 58 5.675 -2.600 4.917 1.00 0.00 C ATOM 899 O TRP A 58 5.976 -1.410 5.017 1.00 0.00 O ATOM 900 CB TRP A 58 5.930 -4.187 3.000 1.00 0.00 C ATOM 901 CG TRP A 58 5.705 -3.192 1.902 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.593 -2.829 0.930 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.515 -2.432 1.665 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.027 -1.889 0.103 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.752 -1.629 0.532 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.272 -2.353 2.298 1.00 0.00 C ATOM 907 CZ2 TRP A 58 3.792 -0.760 0.022 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.320 -1.489 1.791 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.584 -0.703 0.662 1.00 0.00 C ATOM 0 H TRP A 58 6.857 -5.590 4.804 1.00 0.00 H new ATOM 0 HA TRP A 58 7.508 -3.050 3.916 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.539 -5.007 2.619 1.00 0.00 H new ATOM 0 HB3 TRP A 58 4.972 -4.613 3.297 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.593 -3.223 0.827 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.482 -1.455 -0.700 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.059 -2.956 3.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 3.993 -0.152 -0.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.356 -1.419 2.273 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.819 -0.039 0.289 1.00 0.00 H new ATOM 920 N PHE A 59 4.538 -3.100 5.388 1.00 0.00 N ATOM 921 CA PHE A 59 3.555 -2.261 6.064 1.00 0.00 C ATOM 922 C PHE A 59 4.223 -1.388 7.123 1.00 0.00 C ATOM 923 O PHE A 59 4.098 -0.163 7.103 1.00 0.00 O ATOM 924 CB PHE A 59 2.472 -3.127 6.710 1.00 0.00 C ATOM 925 CG PHE A 59 1.392 -3.547 5.754 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.704 -4.243 4.597 1.00 0.00 C ATOM 927 CD2 PHE A 59 0.064 -3.247 6.013 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.713 -4.630 3.716 1.00 0.00 C ATOM 929 CE2 PHE A 59 -0.932 -3.632 5.135 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.607 -4.325 3.986 1.00 0.00 C ATOM 0 H PHE A 59 4.274 -4.082 5.314 1.00 0.00 H new ATOM 0 HA PHE A 59 3.095 -1.611 5.320 1.00 0.00 H new ATOM 0 HB2 PHE A 59 2.935 -4.017 7.136 1.00 0.00 H new ATOM 0 HB3 PHE A 59 2.022 -2.576 7.536 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.734 -4.486 4.382 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.196 -2.706 6.911 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.970 -5.171 2.817 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.963 -3.391 5.348 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.384 -4.628 3.299 1.00 0.00 H new ATOM 940 N THR A 60 4.932 -2.028 8.048 1.00 0.00 N ATOM 941 CA THR A 60 5.618 -1.312 9.116 1.00 0.00 C ATOM 942 C THR A 60 6.371 -0.103 8.572 1.00 0.00 C ATOM 943 O THR A 60 6.391 0.958 9.194 1.00 0.00 O ATOM 944 CB THR A 60 6.607 -2.227 9.861 1.00 0.00 C ATOM 945 OG1 THR A 60 5.917 -3.360 10.398 1.00 0.00 O ATOM 946 CG2 THR A 60 7.304 -1.472 10.983 1.00 0.00 C ATOM 0 H THR A 60 5.046 -3.041 8.079 1.00 0.00 H new ATOM 0 HA THR A 60 4.851 -0.975 9.814 1.00 0.00 H new ATOM 0 HB THR A 60 7.361 -2.565 9.150 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.737 -4.004 9.681 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.998 -2.139 11.495 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.853 -0.627 10.567 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.561 -1.108 11.693 1.00 0.00 H new ATOM 954 N GLU A 61 6.989 -0.272 7.407 1.00 0.00 N ATOM 955 CA GLU A 61 7.745 0.806 6.781 1.00 0.00 C ATOM 956 C GLU A 61 6.809 1.891 6.253 1.00 0.00 C ATOM 957 O GLU A 61 7.002 3.077 6.520 1.00 0.00 O ATOM 958 CB GLU A 61 8.605 0.260 5.639 1.00 0.00 C ATOM 959 CG GLU A 61 8.749 1.222 4.472 1.00 0.00 C ATOM 960 CD GLU A 61 10.093 1.101 3.779 1.00 0.00 C ATOM 961 OE1 GLU A 61 10.315 0.081 3.092 1.00 0.00 O ATOM 962 OE2 GLU A 61 10.921 2.024 3.923 1.00 0.00 O ATOM 0 H GLU A 61 6.981 -1.144 6.878 1.00 0.00 H new ATOM 0 HA GLU A 61 8.395 1.246 7.537 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.596 0.019 6.025 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.168 -0.671 5.279 1.00 0.00 H new ATOM 0 HG2 GLU A 61 7.954 1.034 3.750 1.00 0.00 H new ATOM 0 HG3 GLU A 61 8.619 2.243 4.830 1.00 0.00 H new ATOM 969 N LYS A 62 5.795 1.474 5.502 1.00 0.00 N ATOM 970 CA LYS A 62 4.828 2.408 4.936 1.00 0.00 C ATOM 971 C LYS A 62 4.317 3.373 6.001 1.00 0.00 C ATOM 972 O LYS A 62 4.042 4.539 5.716 1.00 0.00 O ATOM 973 CB LYS A 62 3.654 1.645 4.318 1.00 0.00 C ATOM 974 CG LYS A 62 3.852 1.311 2.849 1.00 0.00 C ATOM 975 CD LYS A 62 3.715 2.546 1.974 1.00 0.00 C ATOM 976 CE LYS A 62 4.114 2.256 0.535 1.00 0.00 C ATOM 977 NZ LYS A 62 4.427 3.503 -0.216 1.00 0.00 N ATOM 0 H LYS A 62 5.621 0.496 5.271 1.00 0.00 H new ATOM 0 HA LYS A 62 5.328 2.985 4.158 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.499 0.721 4.875 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.747 2.239 4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.838 0.869 2.705 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.120 0.564 2.543 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.685 2.901 2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.339 3.346 2.372 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.983 1.598 0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.305 1.724 0.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.694 3.263 -1.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.590 4.120 -0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.216 3.998 0.247 1.00 0.00 H new ATOM 991 N LYS A 63 4.192 2.881 7.228 1.00 0.00 N ATOM 992 CA LYS A 63 3.717 3.700 8.337 1.00 0.00 C ATOM 993 C LYS A 63 4.525 4.989 8.447 1.00 0.00 C ATOM 994 O LYS A 63 3.964 6.084 8.488 1.00 0.00 O ATOM 995 CB LYS A 63 3.803 2.918 9.649 1.00 0.00 C ATOM 996 CG LYS A 63 2.719 1.864 9.802 1.00 0.00 C ATOM 997 CD LYS A 63 2.933 1.021 11.048 1.00 0.00 C ATOM 998 CE LYS A 63 1.613 0.521 11.615 1.00 0.00 C ATOM 999 NZ LYS A 63 0.993 1.515 12.535 1.00 0.00 N ATOM 0 H LYS A 63 4.413 1.918 7.480 1.00 0.00 H new ATOM 0 HA LYS A 63 2.676 3.960 8.144 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.778 2.435 9.711 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.739 3.617 10.483 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.744 2.348 9.852 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.710 1.220 8.923 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.573 0.172 10.809 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.455 1.610 11.802 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.925 0.304 10.798 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.778 -0.415 12.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 0.159 1.093 12.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.683 1.792 13.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.703 2.355 11.994 1.00 0.00 H new