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=-0.00302 USER MOD Single : A 22 GLN : amide:sc= -1.12! C(o=-1.1!,f=-1.9!) USER MOD Single : A 27 GLN : amide:sc= -0.187 K(o=-0.19,f=-2.4!) USER MOD Single : A 29 SER OG : rot -80:sc= 0.0339 USER MOD Single : A 32 ASN : amide:sc= -0.0707 K(o=-0.071,f=-2!) USER MOD Single : A 33 SER OG : rot 36:sc= 0.625 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0433 USER MOD Single : A 42 ASN : amide:sc= -0.141 X(o=-0.14,f=-0.23) USER MOD Single : A 47 GLN : amide:sc= -0.217 X(o=-0.22,f=-0.22) USER MOD Single : A 48 THR OG1 : rot -55:sc= 0.512 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 77:sc= 0.352 USER MOD Single : A 62 LYS NZ :NH3+ -176:sc= 0.00179 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 258 N THR A 19 7.551 -5.886 -7.308 1.00 0.00 N ATOM 259 CA THR A 19 6.957 -5.643 -8.617 1.00 0.00 C ATOM 260 C THR A 19 5.652 -4.865 -8.492 1.00 0.00 C ATOM 261 O THR A 19 4.984 -4.917 -7.460 1.00 0.00 O ATOM 262 CB THR A 19 6.686 -6.962 -9.365 1.00 0.00 C ATOM 263 OG1 THR A 19 6.212 -6.686 -10.688 1.00 0.00 O ATOM 264 CG2 THR A 19 5.663 -7.806 -8.620 1.00 0.00 C ATOM 0 HA THR A 19 7.676 -5.053 -9.186 1.00 0.00 H new ATOM 0 HB THR A 19 7.621 -7.520 -9.423 1.00 0.00 H new ATOM 0 HG1 THR A 19 6.044 -7.529 -11.158 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.488 -8.732 -9.167 1.00 0.00 H new ATOM 0 HG22 THR A 19 6.039 -8.039 -7.624 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.728 -7.253 -8.534 1.00 0.00 H new ATOM 272 N ALA A 20 5.294 -4.145 -9.550 1.00 0.00 N ATOM 273 CA ALA A 20 4.066 -3.359 -9.559 1.00 0.00 C ATOM 274 C ALA A 20 2.912 -4.136 -8.935 1.00 0.00 C ATOM 275 O ALA A 20 2.399 -3.761 -7.881 1.00 0.00 O ATOM 276 CB ALA A 20 3.717 -2.942 -10.980 1.00 0.00 C ATOM 0 H ALA A 20 5.837 -4.090 -10.412 1.00 0.00 H new ATOM 0 HA ALA A 20 4.232 -2.464 -8.960 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.798 -2.356 -10.972 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.527 -2.341 -11.392 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.575 -3.830 -11.595 1.00 0.00 H new ATOM 282 N GLU A 21 2.509 -5.218 -9.592 1.00 0.00 N ATOM 283 CA GLU A 21 1.414 -6.046 -9.101 1.00 0.00 C ATOM 284 C GLU A 21 1.477 -6.186 -7.583 1.00 0.00 C ATOM 285 O GLU A 21 0.504 -5.907 -6.883 1.00 0.00 O ATOM 286 CB GLU A 21 1.457 -7.429 -9.754 1.00 0.00 C ATOM 287 CG GLU A 21 0.087 -8.063 -9.929 1.00 0.00 C ATOM 288 CD GLU A 21 -0.656 -7.522 -11.135 1.00 0.00 C ATOM 289 OE1 GLU A 21 -1.053 -6.339 -11.106 1.00 0.00 O ATOM 290 OE2 GLU A 21 -0.841 -8.283 -12.108 1.00 0.00 O ATOM 0 H GLU A 21 2.924 -5.542 -10.466 1.00 0.00 H new ATOM 0 HA GLU A 21 0.476 -5.557 -9.365 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.937 -7.346 -10.729 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.078 -8.088 -9.148 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.201 -9.142 -10.031 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.507 -7.888 -9.032 1.00 0.00 H new ATOM 297 N GLN A 22 2.628 -6.622 -7.082 1.00 0.00 N ATOM 298 CA GLN A 22 2.818 -6.801 -5.647 1.00 0.00 C ATOM 299 C GLN A 22 2.424 -5.541 -4.885 1.00 0.00 C ATOM 300 O GLN A 22 1.600 -5.587 -3.970 1.00 0.00 O ATOM 301 CB GLN A 22 4.274 -7.161 -5.345 1.00 0.00 C ATOM 302 CG GLN A 22 4.622 -8.606 -5.665 1.00 0.00 C ATOM 303 CD GLN A 22 6.065 -8.942 -5.344 1.00 0.00 C ATOM 304 OE1 GLN A 22 6.943 -8.081 -5.400 1.00 0.00 O ATOM 305 NE2 GLN A 22 6.318 -10.201 -5.005 1.00 0.00 N ATOM 0 H GLN A 22 3.443 -6.858 -7.648 1.00 0.00 H new ATOM 0 HA GLN A 22 2.174 -7.617 -5.319 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.928 -6.503 -5.917 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.475 -6.972 -4.290 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.964 -9.268 -5.101 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.435 -8.796 -6.722 1.00 0.00 H new ATOM 0 HE21 GLN A 22 5.560 -10.882 -4.971 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.271 -10.487 -4.778 1.00 0.00 H new ATOM 314 N LEU A 23 3.018 -4.415 -5.266 1.00 0.00 N ATOM 315 CA LEU A 23 2.730 -3.140 -4.617 1.00 0.00 C ATOM 316 C LEU A 23 1.245 -2.805 -4.712 1.00 0.00 C ATOM 317 O LEU A 23 0.572 -2.629 -3.696 1.00 0.00 O ATOM 318 CB LEU A 23 3.558 -2.023 -5.254 1.00 0.00 C ATOM 319 CG LEU A 23 5.009 -1.913 -4.785 1.00 0.00 C ATOM 320 CD1 LEU A 23 5.754 -0.864 -5.596 1.00 0.00 C ATOM 321 CD2 LEU A 23 5.066 -1.581 -3.301 1.00 0.00 C ATOM 0 H LEU A 23 3.702 -4.359 -6.021 1.00 0.00 H new ATOM 0 HA LEU A 23 2.998 -3.227 -3.564 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.556 -2.168 -6.334 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.061 -1.073 -5.059 1.00 0.00 H new ATOM 0 HG LEU A 23 5.495 -2.876 -4.941 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.785 -0.800 -5.248 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.743 -1.143 -6.650 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.268 0.104 -5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.106 -1.507 -2.985 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.563 -0.631 -3.121 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.569 -2.368 -2.733 1.00 0.00 H new ATOM 333 N ARG A 24 0.740 -2.720 -5.938 1.00 0.00 N ATOM 334 CA ARG A 24 -0.666 -2.407 -6.165 1.00 0.00 C ATOM 335 C ARG A 24 -1.541 -3.006 -5.068 1.00 0.00 C ATOM 336 O ARG A 24 -2.390 -2.324 -4.494 1.00 0.00 O ATOM 337 CB ARG A 24 -1.113 -2.931 -7.531 1.00 0.00 C ATOM 338 CG ARG A 24 -2.596 -2.738 -7.802 1.00 0.00 C ATOM 339 CD ARG A 24 -2.927 -2.952 -9.271 1.00 0.00 C ATOM 340 NE ARG A 24 -4.366 -2.912 -9.519 1.00 0.00 N ATOM 341 CZ ARG A 24 -5.166 -3.962 -9.372 1.00 0.00 C ATOM 342 NH1 ARG A 24 -4.671 -5.127 -8.978 1.00 0.00 N ATOM 343 NH2 ARG A 24 -6.465 -3.847 -9.617 1.00 0.00 N ATOM 0 H ARG A 24 1.283 -2.863 -6.789 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.778 -1.323 -6.144 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.541 -2.426 -8.309 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.875 -3.993 -7.599 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.172 -3.435 -7.193 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.894 -1.733 -7.504 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.435 -2.185 -9.869 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.530 -3.914 -9.596 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.779 -2.030 -9.822 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.673 -5.219 -8.787 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.288 -5.932 -8.866 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.850 -2.952 -9.918 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.079 -4.654 -9.504 1.00 0.00 H new ATOM 357 N VAL A 25 -1.328 -4.287 -4.781 1.00 0.00 N ATOM 358 CA VAL A 25 -2.096 -4.978 -3.753 1.00 0.00 C ATOM 359 C VAL A 25 -1.776 -4.430 -2.367 1.00 0.00 C ATOM 360 O VAL A 25 -2.645 -3.881 -1.689 1.00 0.00 O ATOM 361 CB VAL A 25 -1.820 -6.493 -3.770 1.00 0.00 C ATOM 362 CG1 VAL A 25 -2.625 -7.195 -2.687 1.00 0.00 C ATOM 363 CG2 VAL A 25 -2.131 -7.076 -5.140 1.00 0.00 C ATOM 0 H VAL A 25 -0.630 -4.867 -5.247 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.149 -4.805 -3.975 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.762 -6.654 -3.564 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.417 -8.265 -2.715 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.347 -6.796 -1.711 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.688 -7.028 -2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.930 -8.147 -5.134 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -3.181 -6.905 -5.378 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.505 -6.594 -5.891 1.00 0.00 H new ATOM 373 N LEU A 26 -0.524 -4.582 -1.951 1.00 0.00 N ATOM 374 CA LEU A 26 -0.088 -4.101 -0.644 1.00 0.00 C ATOM 375 C LEU A 26 -0.584 -2.681 -0.393 1.00 0.00 C ATOM 376 O LEU A 26 -1.305 -2.428 0.572 1.00 0.00 O ATOM 377 CB LEU A 26 1.438 -4.145 -0.546 1.00 0.00 C ATOM 378 CG LEU A 26 2.082 -5.524 -0.699 1.00 0.00 C ATOM 379 CD1 LEU A 26 3.470 -5.401 -1.307 1.00 0.00 C ATOM 380 CD2 LEU A 26 2.148 -6.233 0.646 1.00 0.00 C ATOM 0 H LEU A 26 0.208 -5.034 -2.499 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.514 -4.755 0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.850 -3.487 -1.311 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.732 -3.734 0.420 1.00 0.00 H new ATOM 0 HG LEU A 26 1.465 -6.119 -1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.912 -6.392 -1.408 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.397 -4.934 -2.289 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.098 -4.788 -0.660 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.609 -7.213 0.519 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.742 -5.640 1.341 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.140 -6.355 1.043 1.00 0.00 H new ATOM 392 N GLN A 27 -0.195 -1.760 -1.268 1.00 0.00 N ATOM 393 CA GLN A 27 -0.603 -0.366 -1.141 1.00 0.00 C ATOM 394 C GLN A 27 -2.111 -0.256 -0.940 1.00 0.00 C ATOM 395 O GLN A 27 -2.580 0.511 -0.100 1.00 0.00 O ATOM 396 CB GLN A 27 -0.183 0.425 -2.381 1.00 0.00 C ATOM 397 CG GLN A 27 0.118 1.888 -2.097 1.00 0.00 C ATOM 398 CD GLN A 27 -0.179 2.786 -3.282 1.00 0.00 C ATOM 399 OE1 GLN A 27 -0.896 2.399 -4.205 1.00 0.00 O ATOM 400 NE2 GLN A 27 0.372 3.994 -3.262 1.00 0.00 N ATOM 0 H GLN A 27 0.402 -1.954 -2.072 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.107 0.053 -0.266 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.701 -0.041 -2.817 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.976 0.364 -3.126 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.471 2.216 -1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.167 1.992 -1.821 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.960 4.273 -2.477 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.207 4.642 -4.032 1.00 0.00 H new ATOM 409 N ALA A 28 -2.864 -1.027 -1.717 1.00 0.00 N ATOM 410 CA ALA A 28 -4.319 -1.017 -1.623 1.00 0.00 C ATOM 411 C ALA A 28 -4.783 -1.484 -0.248 1.00 0.00 C ATOM 412 O ALA A 28 -5.788 -1.003 0.276 1.00 0.00 O ATOM 413 CB ALA A 28 -4.924 -1.891 -2.711 1.00 0.00 C ATOM 0 H ALA A 28 -2.491 -1.666 -2.419 1.00 0.00 H new ATOM 0 HA ALA A 28 -4.661 0.008 -1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -6.011 -1.874 -2.629 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -4.628 -1.512 -3.689 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -4.567 -2.914 -2.596 1.00 0.00 H new ATOM 419 N SER A 29 -4.045 -2.426 0.333 1.00 0.00 N ATOM 420 CA SER A 29 -4.385 -2.961 1.646 1.00 0.00 C ATOM 421 C SER A 29 -3.927 -2.016 2.753 1.00 0.00 C ATOM 422 O SER A 29 -4.744 -1.462 3.488 1.00 0.00 O ATOM 423 CB SER A 29 -3.746 -4.338 1.839 1.00 0.00 C ATOM 424 OG SER A 29 -3.912 -4.795 3.170 1.00 0.00 O ATOM 0 H SER A 29 -3.209 -2.834 -0.085 1.00 0.00 H new ATOM 0 HA SER A 29 -5.469 -3.060 1.702 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.195 -5.051 1.148 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.684 -4.287 1.599 1.00 0.00 H new ATOM 0 HG SER A 29 -3.242 -4.372 3.747 1.00 0.00 H new ATOM 430 N PHE A 30 -2.615 -1.838 2.865 1.00 0.00 N ATOM 431 CA PHE A 30 -2.047 -0.961 3.882 1.00 0.00 C ATOM 432 C PHE A 30 -2.866 0.320 4.015 1.00 0.00 C ATOM 433 O PHE A 30 -3.286 0.692 5.111 1.00 0.00 O ATOM 434 CB PHE A 30 -0.596 -0.619 3.539 1.00 0.00 C ATOM 435 CG PHE A 30 -0.065 0.568 4.291 1.00 0.00 C ATOM 436 CD1 PHE A 30 0.438 0.422 5.574 1.00 0.00 C ATOM 437 CD2 PHE A 30 -0.069 1.828 3.716 1.00 0.00 C ATOM 438 CE1 PHE A 30 0.926 1.513 6.269 1.00 0.00 C ATOM 439 CE2 PHE A 30 0.418 2.922 4.406 1.00 0.00 C ATOM 440 CZ PHE A 30 0.917 2.764 5.684 1.00 0.00 C ATOM 0 H PHE A 30 -1.925 -2.289 2.264 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.073 -1.488 4.836 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.032 -1.484 3.751 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.520 -0.425 2.469 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.449 -0.554 6.036 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.457 1.957 2.717 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.314 1.387 7.269 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.408 3.899 3.946 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.299 3.617 6.225 1.00 0.00 H new ATOM 450 N LEU A 31 -3.088 0.992 2.890 1.00 0.00 N ATOM 451 CA LEU A 31 -3.856 2.232 2.879 1.00 0.00 C ATOM 452 C LEU A 31 -5.088 2.118 3.771 1.00 0.00 C ATOM 453 O LEU A 31 -5.249 2.879 4.724 1.00 0.00 O ATOM 454 CB LEU A 31 -4.277 2.582 1.450 1.00 0.00 C ATOM 455 CG LEU A 31 -3.212 3.254 0.582 1.00 0.00 C ATOM 456 CD1 LEU A 31 -3.546 3.093 -0.893 1.00 0.00 C ATOM 457 CD2 LEU A 31 -3.081 4.726 0.944 1.00 0.00 C ATOM 0 H LEU A 31 -2.747 0.699 1.974 1.00 0.00 H new ATOM 0 HA LEU A 31 -3.221 3.027 3.269 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.598 1.667 0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.145 3.239 1.499 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.255 2.767 0.772 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.777 3.577 -1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.588 2.033 -1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.512 3.553 -1.100 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.319 5.189 0.317 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -4.036 5.227 0.784 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.794 4.819 1.991 1.00 0.00 H new ATOM 469 N ASN A 32 -5.954 1.161 3.454 1.00 0.00 N ATOM 470 CA ASN A 32 -7.172 0.946 4.228 1.00 0.00 C ATOM 471 C ASN A 32 -6.861 0.867 5.720 1.00 0.00 C ATOM 472 O ASN A 32 -7.404 1.630 6.519 1.00 0.00 O ATOM 473 CB ASN A 32 -7.870 -0.337 3.773 1.00 0.00 C ATOM 474 CG ASN A 32 -9.352 -0.334 4.096 1.00 0.00 C ATOM 475 OD1 ASN A 32 -9.948 0.719 4.321 1.00 0.00 O ATOM 476 ND2 ASN A 32 -9.954 -1.518 4.123 1.00 0.00 N ATOM 0 H ASN A 32 -5.835 0.522 2.667 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.836 1.793 4.057 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.735 -0.459 2.698 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -7.398 -1.194 4.253 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -10.949 -1.579 4.337 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -9.421 -2.366 3.930 1.00 0.00 H new ATOM 483 N SER A 33 -5.984 -0.062 6.088 1.00 0.00 N ATOM 484 CA SER A 33 -5.603 -0.243 7.484 1.00 0.00 C ATOM 485 C SER A 33 -4.085 -0.280 7.632 1.00 0.00 C ATOM 486 O SER A 33 -3.421 -1.178 7.113 1.00 0.00 O ATOM 487 CB SER A 33 -6.213 -1.532 8.037 1.00 0.00 C ATOM 488 OG SER A 33 -5.705 -2.669 7.360 1.00 0.00 O ATOM 0 H SER A 33 -5.524 -0.701 5.439 1.00 0.00 H new ATOM 0 HA SER A 33 -5.985 0.605 8.053 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.996 -1.612 9.102 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.298 -1.498 7.934 1.00 0.00 H new ATOM 0 HG SER A 33 -4.763 -2.521 7.133 1.00 0.00 H new ATOM 494 N SER A 34 -3.542 0.702 8.345 1.00 0.00 N ATOM 495 CA SER A 34 -2.102 0.784 8.559 1.00 0.00 C ATOM 496 C SER A 34 -1.598 -0.427 9.337 1.00 0.00 C ATOM 497 O SER A 34 -0.504 -0.931 9.084 1.00 0.00 O ATOM 498 CB SER A 34 -1.750 2.070 9.311 1.00 0.00 C ATOM 499 OG SER A 34 -2.434 2.139 10.550 1.00 0.00 O ATOM 0 H SER A 34 -4.077 1.451 8.784 1.00 0.00 H new ATOM 0 HA SER A 34 -1.615 0.796 7.584 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.674 2.112 9.483 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.009 2.935 8.700 1.00 0.00 H new ATOM 0 HG SER A 34 -2.191 2.968 11.012 1.00 0.00 H new ATOM 505 N VAL A 35 -2.405 -0.891 10.287 1.00 0.00 N ATOM 506 CA VAL A 35 -2.043 -2.044 11.102 1.00 0.00 C ATOM 507 C VAL A 35 -2.483 -3.345 10.440 1.00 0.00 C ATOM 508 O VAL A 35 -3.678 -3.597 10.276 1.00 0.00 O ATOM 509 CB VAL A 35 -2.670 -1.957 12.506 1.00 0.00 C ATOM 510 CG1 VAL A 35 -2.262 -3.157 13.348 1.00 0.00 C ATOM 511 CG2 VAL A 35 -2.272 -0.657 13.188 1.00 0.00 C ATOM 0 H VAL A 35 -3.314 -0.485 10.511 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.957 -2.037 11.196 1.00 0.00 H new ATOM 0 HB VAL A 35 -3.755 -1.968 12.402 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.714 -3.078 14.337 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -2.602 -4.073 12.865 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.177 -3.180 13.446 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -2.724 -0.613 14.179 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -1.187 -0.613 13.282 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.619 0.187 12.593 1.00 0.00 H new ATOM 521 N LEU A 36 -1.512 -4.168 10.063 1.00 0.00 N ATOM 522 CA LEU A 36 -1.798 -5.445 9.419 1.00 0.00 C ATOM 523 C LEU A 36 -2.296 -6.468 10.435 1.00 0.00 C ATOM 524 O LEU A 36 -1.791 -6.543 11.556 1.00 0.00 O ATOM 525 CB LEU A 36 -0.548 -5.976 8.715 1.00 0.00 C ATOM 526 CG LEU A 36 -0.781 -7.050 7.652 1.00 0.00 C ATOM 527 CD1 LEU A 36 -1.259 -6.421 6.352 1.00 0.00 C ATOM 528 CD2 LEU A 36 0.489 -7.856 7.421 1.00 0.00 C ATOM 0 H LEU A 36 -0.519 -3.974 10.192 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.582 -5.283 8.680 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.034 -5.136 8.247 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.125 -6.381 9.470 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.557 -7.726 8.011 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.419 -7.201 5.608 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.194 -5.889 6.527 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.507 -5.721 5.988 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.305 -8.616 6.661 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.285 -7.192 7.084 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.788 -8.338 8.352 1.00 0.00 H new ATOM 540 N THR A 37 -3.288 -7.257 10.036 1.00 0.00 N ATOM 541 CA THR A 37 -3.854 -8.277 10.910 1.00 0.00 C ATOM 542 C THR A 37 -3.598 -9.676 10.362 1.00 0.00 C ATOM 543 O THR A 37 -3.384 -9.853 9.162 1.00 0.00 O ATOM 544 CB THR A 37 -5.370 -8.080 11.096 1.00 0.00 C ATOM 545 OG1 THR A 37 -6.068 -8.518 9.925 1.00 0.00 O ATOM 546 CG2 THR A 37 -5.697 -6.619 11.370 1.00 0.00 C ATOM 0 H THR A 37 -3.717 -7.209 9.112 1.00 0.00 H new ATOM 0 HA THR A 37 -3.361 -8.173 11.876 1.00 0.00 H new ATOM 0 HB THR A 37 -5.689 -8.674 11.953 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.031 -8.391 10.052 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.773 -6.505 11.498 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.188 -6.296 12.278 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.365 -6.008 10.531 1.00 0.00 H new ATOM 554 N ASP A 38 -3.622 -10.667 11.246 1.00 0.00 N ATOM 555 CA ASP A 38 -3.395 -12.051 10.849 1.00 0.00 C ATOM 556 C ASP A 38 -4.216 -12.404 9.613 1.00 0.00 C ATOM 557 O ASP A 38 -3.738 -13.101 8.718 1.00 0.00 O ATOM 558 CB ASP A 38 -3.747 -12.998 11.998 1.00 0.00 C ATOM 559 CG ASP A 38 -5.233 -13.287 12.074 1.00 0.00 C ATOM 560 OD1 ASP A 38 -6.022 -12.323 12.164 1.00 0.00 O ATOM 561 OD2 ASP A 38 -5.608 -14.478 12.044 1.00 0.00 O ATOM 0 H ASP A 38 -3.796 -10.537 12.243 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.339 -12.164 10.606 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.203 -13.934 11.873 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.416 -12.561 12.940 1.00 0.00 H new ATOM 566 N GLU A 39 -5.452 -11.918 9.571 1.00 0.00 N ATOM 567 CA GLU A 39 -6.340 -12.185 8.445 1.00 0.00 C ATOM 568 C GLU A 39 -5.812 -11.532 7.170 1.00 0.00 C ATOM 569 O GLU A 39 -5.421 -12.217 6.226 1.00 0.00 O ATOM 570 CB GLU A 39 -7.750 -11.674 8.746 1.00 0.00 C ATOM 571 CG GLU A 39 -8.529 -11.269 7.506 1.00 0.00 C ATOM 572 CD GLU A 39 -10.026 -11.443 7.674 1.00 0.00 C ATOM 573 OE1 GLU A 39 -10.437 -12.356 8.420 1.00 0.00 O ATOM 574 OE2 GLU A 39 -10.785 -10.664 7.060 1.00 0.00 O ATOM 0 H GLU A 39 -5.862 -11.338 10.303 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.377 -13.264 8.293 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -8.303 -12.450 9.275 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.681 -10.818 9.417 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.312 -10.227 7.270 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.191 -11.865 6.658 1.00 0.00 H new ATOM 581 N GLU A 40 -5.806 -10.203 7.152 1.00 0.00 N ATOM 582 CA GLU A 40 -5.328 -9.457 5.994 1.00 0.00 C ATOM 583 C GLU A 40 -3.984 -9.999 5.515 1.00 0.00 C ATOM 584 O GLU A 40 -3.810 -10.303 4.334 1.00 0.00 O ATOM 585 CB GLU A 40 -5.199 -7.971 6.333 1.00 0.00 C ATOM 586 CG GLU A 40 -4.957 -7.088 5.120 1.00 0.00 C ATOM 587 CD GLU A 40 -6.182 -6.966 4.235 1.00 0.00 C ATOM 588 OE1 GLU A 40 -7.169 -6.337 4.670 1.00 0.00 O ATOM 589 OE2 GLU A 40 -6.153 -7.499 3.106 1.00 0.00 O ATOM 0 H GLU A 40 -6.127 -9.621 7.926 1.00 0.00 H new ATOM 0 HA GLU A 40 -6.056 -9.577 5.192 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.108 -7.642 6.836 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.379 -7.838 7.038 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -4.653 -6.095 5.452 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.131 -7.496 4.537 1.00 0.00 H new ATOM 596 N LEU A 41 -3.037 -10.117 6.439 1.00 0.00 N ATOM 597 CA LEU A 41 -1.708 -10.621 6.112 1.00 0.00 C ATOM 598 C LEU A 41 -1.797 -11.838 5.197 1.00 0.00 C ATOM 599 O LEU A 41 -1.122 -11.906 4.170 1.00 0.00 O ATOM 600 CB LEU A 41 -0.950 -10.985 7.390 1.00 0.00 C ATOM 601 CG LEU A 41 0.558 -11.186 7.243 1.00 0.00 C ATOM 602 CD1 LEU A 41 1.224 -11.256 8.608 1.00 0.00 C ATOM 603 CD2 LEU A 41 0.852 -12.444 6.439 1.00 0.00 C ATOM 0 H LEU A 41 -3.165 -9.871 7.420 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.167 -9.833 5.588 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.121 -10.200 8.126 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.380 -11.901 7.795 1.00 0.00 H new ATOM 0 HG LEU A 41 0.968 -10.331 6.706 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.297 -11.399 8.482 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.043 -10.327 9.149 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.810 -12.092 9.172 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.930 -12.571 6.344 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.428 -13.309 6.949 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.409 -12.354 5.447 1.00 0.00 H new ATOM 615 N ASN A 42 -2.636 -12.797 5.576 1.00 0.00 N ATOM 616 CA ASN A 42 -2.815 -14.011 4.788 1.00 0.00 C ATOM 617 C ASN A 42 -3.169 -13.674 3.343 1.00 0.00 C ATOM 618 O ASN A 42 -2.372 -13.895 2.430 1.00 0.00 O ATOM 619 CB ASN A 42 -3.909 -14.886 5.402 1.00 0.00 C ATOM 620 CG ASN A 42 -3.388 -15.758 6.529 1.00 0.00 C ATOM 621 OD1 ASN A 42 -2.390 -16.460 6.373 1.00 0.00 O ATOM 622 ND2 ASN A 42 -4.065 -15.716 7.670 1.00 0.00 N ATOM 0 H ASN A 42 -3.202 -12.757 6.423 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.874 -14.560 4.794 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -4.710 -14.250 5.779 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.342 -15.519 4.627 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.763 -16.281 8.463 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.887 -15.118 7.753 1.00 0.00 H new ATOM 629 N ARG A 43 -4.368 -13.138 3.142 1.00 0.00 N ATOM 630 CA ARG A 43 -4.828 -12.772 1.808 1.00 0.00 C ATOM 631 C ARG A 43 -3.681 -12.210 0.973 1.00 0.00 C ATOM 632 O ARG A 43 -3.511 -12.574 -0.191 1.00 0.00 O ATOM 633 CB ARG A 43 -5.958 -11.744 1.900 1.00 0.00 C ATOM 634 CG ARG A 43 -7.322 -12.360 2.164 1.00 0.00 C ATOM 635 CD ARG A 43 -8.427 -11.318 2.088 1.00 0.00 C ATOM 636 NE ARG A 43 -8.611 -10.622 3.359 1.00 0.00 N ATOM 637 CZ ARG A 43 -9.170 -9.421 3.465 1.00 0.00 C ATOM 638 NH1 ARG A 43 -9.597 -8.787 2.381 1.00 0.00 N ATOM 639 NH2 ARG A 43 -9.302 -8.852 4.656 1.00 0.00 N ATOM 0 H ARG A 43 -5.039 -12.947 3.886 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.203 -13.672 1.320 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.729 -11.035 2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.999 -11.177 0.970 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -7.513 -13.149 1.436 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.327 -12.827 3.149 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.189 -10.594 1.309 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.361 -11.800 1.800 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.293 -11.083 4.212 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.497 -9.221 1.463 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.026 -7.865 2.465 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -8.974 -9.336 5.492 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.731 -7.930 4.736 1.00 0.00 H new ATOM 653 N LEU A 44 -2.898 -11.322 1.575 1.00 0.00 N ATOM 654 CA LEU A 44 -1.767 -10.710 0.887 1.00 0.00 C ATOM 655 C LEU A 44 -0.683 -11.742 0.595 1.00 0.00 C ATOM 656 O LEU A 44 -0.119 -11.773 -0.499 1.00 0.00 O ATOM 657 CB LEU A 44 -1.189 -9.570 1.728 1.00 0.00 C ATOM 658 CG LEU A 44 -2.140 -8.411 2.031 1.00 0.00 C ATOM 659 CD1 LEU A 44 -1.644 -7.614 3.228 1.00 0.00 C ATOM 660 CD2 LEU A 44 -2.290 -7.511 0.814 1.00 0.00 C ATOM 0 H LEU A 44 -3.025 -11.010 2.538 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.125 -10.309 -0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.840 -9.984 2.674 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -0.315 -9.172 1.212 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.119 -8.824 2.275 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.333 -6.793 3.429 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.590 -8.264 4.101 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.654 -7.212 3.013 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.970 -6.692 1.049 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.316 -7.106 0.539 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.691 -8.089 -0.019 1.00 0.00 H new ATOM 672 N ARG A 45 -0.397 -12.587 1.581 1.00 0.00 N ATOM 673 CA ARG A 45 0.619 -13.621 1.430 1.00 0.00 C ATOM 674 C ARG A 45 0.383 -14.434 0.160 1.00 0.00 C ATOM 675 O ARG A 45 1.311 -15.024 -0.393 1.00 0.00 O ATOM 676 CB ARG A 45 0.619 -14.547 2.647 1.00 0.00 C ATOM 677 CG ARG A 45 1.978 -15.161 2.946 1.00 0.00 C ATOM 678 CD ARG A 45 1.975 -15.900 4.275 1.00 0.00 C ATOM 679 NE ARG A 45 1.402 -17.238 4.155 1.00 0.00 N ATOM 680 CZ ARG A 45 1.501 -18.167 5.100 1.00 0.00 C ATOM 681 NH1 ARG A 45 2.148 -17.905 6.227 1.00 0.00 N ATOM 682 NH2 ARG A 45 0.953 -19.361 4.917 1.00 0.00 N ATOM 0 H ARG A 45 -0.855 -12.575 2.492 1.00 0.00 H new ATOM 0 HA ARG A 45 1.590 -13.132 1.353 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.283 -13.986 3.519 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.104 -15.347 2.484 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.251 -15.849 2.146 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.736 -14.378 2.966 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.995 -15.975 4.651 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.407 -15.327 5.008 1.00 0.00 H new ATOM 0 HE ARG A 45 0.898 -17.472 3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.572 -16.988 6.371 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.222 -18.620 6.951 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.455 -19.566 4.051 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.029 -20.074 5.643 1.00 0.00 H new ATOM 696 N ALA A 46 -0.865 -14.459 -0.297 1.00 0.00 N ATOM 697 CA ALA A 46 -1.222 -15.197 -1.502 1.00 0.00 C ATOM 698 C ALA A 46 -1.282 -14.274 -2.714 1.00 0.00 C ATOM 699 O ALA A 46 -0.951 -14.677 -3.829 1.00 0.00 O ATOM 700 CB ALA A 46 -2.555 -15.907 -1.310 1.00 0.00 C ATOM 0 H ALA A 46 -1.645 -13.977 0.149 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.448 -15.943 -1.684 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.810 -16.454 -2.218 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.479 -16.604 -0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.332 -15.172 -1.100 1.00 0.00 H new ATOM 706 N GLN A 47 -1.707 -13.035 -2.488 1.00 0.00 N ATOM 707 CA GLN A 47 -1.811 -12.056 -3.563 1.00 0.00 C ATOM 708 C GLN A 47 -0.429 -11.637 -4.054 1.00 0.00 C ATOM 709 O GLN A 47 -0.113 -11.764 -5.238 1.00 0.00 O ATOM 710 CB GLN A 47 -2.590 -10.827 -3.089 1.00 0.00 C ATOM 711 CG GLN A 47 -4.083 -11.073 -2.943 1.00 0.00 C ATOM 712 CD GLN A 47 -4.716 -11.596 -4.217 1.00 0.00 C ATOM 713 OE1 GLN A 47 -5.060 -12.774 -4.315 1.00 0.00 O ATOM 714 NE2 GLN A 47 -4.873 -10.720 -5.203 1.00 0.00 N ATOM 0 H GLN A 47 -1.985 -12.686 -1.571 1.00 0.00 H new ATOM 0 HA GLN A 47 -2.346 -12.520 -4.392 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -2.188 -10.500 -2.130 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -2.432 -10.012 -3.795 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.252 -11.788 -2.138 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.574 -10.144 -2.653 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -4.573 -9.753 -5.079 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -5.293 -11.014 -6.085 1.00 0.00 H new ATOM 723 N THR A 48 0.394 -11.137 -3.137 1.00 0.00 N ATOM 724 CA THR A 48 1.741 -10.699 -3.477 1.00 0.00 C ATOM 725 C THR A 48 2.683 -11.887 -3.632 1.00 0.00 C ATOM 726 O THR A 48 3.809 -11.742 -4.110 1.00 0.00 O ATOM 727 CB THR A 48 2.308 -9.745 -2.408 1.00 0.00 C ATOM 728 OG1 THR A 48 2.440 -10.433 -1.158 1.00 0.00 O ATOM 729 CG2 THR A 48 1.407 -8.532 -2.232 1.00 0.00 C ATOM 0 H THR A 48 0.150 -11.026 -2.153 1.00 0.00 H new ATOM 0 HA THR A 48 1.670 -10.169 -4.427 1.00 0.00 H new ATOM 0 HB THR A 48 3.288 -9.404 -2.740 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.577 -10.822 -0.906 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.828 -7.873 -1.472 1.00 0.00 H new ATOM 0 HG22 THR A 48 1.332 -7.994 -3.177 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.415 -8.858 -1.920 1.00 0.00 H new ATOM 737 N LYS A 49 2.216 -13.063 -3.227 1.00 0.00 N ATOM 738 CA LYS A 49 3.016 -14.279 -3.323 1.00 0.00 C ATOM 739 C LYS A 49 4.308 -14.145 -2.523 1.00 0.00 C ATOM 740 O LYS A 49 5.319 -14.768 -2.849 1.00 0.00 O ATOM 741 CB LYS A 49 3.340 -14.586 -4.787 1.00 0.00 C ATOM 742 CG LYS A 49 2.111 -14.674 -5.676 1.00 0.00 C ATOM 743 CD LYS A 49 1.467 -16.048 -5.603 1.00 0.00 C ATOM 744 CE LYS A 49 0.339 -16.189 -6.613 1.00 0.00 C ATOM 745 NZ LYS A 49 0.846 -16.556 -7.964 1.00 0.00 N ATOM 0 H LYS A 49 1.287 -13.200 -2.829 1.00 0.00 H new ATOM 0 HA LYS A 49 2.434 -15.101 -2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.003 -13.812 -5.174 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.885 -15.529 -4.840 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.388 -13.916 -5.375 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.390 -14.456 -6.707 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.220 -16.814 -5.788 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.080 -16.217 -4.598 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.363 -16.949 -6.270 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.212 -15.251 -6.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 0.046 -16.642 -8.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.496 -15.818 -8.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.350 -17.464 -7.911 1.00 0.00 H new ATOM 759 N LEU A 50 4.267 -13.329 -1.475 1.00 0.00 N ATOM 760 CA LEU A 50 5.435 -13.115 -0.627 1.00 0.00 C ATOM 761 C LEU A 50 5.222 -13.722 0.756 1.00 0.00 C ATOM 762 O LEU A 50 4.119 -14.152 1.095 1.00 0.00 O ATOM 763 CB LEU A 50 5.730 -11.619 -0.501 1.00 0.00 C ATOM 764 CG LEU A 50 6.506 -10.988 -1.657 1.00 0.00 C ATOM 765 CD1 LEU A 50 6.493 -9.471 -1.544 1.00 0.00 C ATOM 766 CD2 LEU A 50 7.935 -11.510 -1.688 1.00 0.00 C ATOM 0 H LEU A 50 3.439 -12.805 -1.192 1.00 0.00 H new ATOM 0 HA LEU A 50 6.288 -13.609 -1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.783 -11.090 -0.394 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.292 -11.456 0.419 1.00 0.00 H new ATOM 0 HG LEU A 50 6.018 -11.266 -2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 50 7.050 -9.039 -2.375 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.464 -9.113 -1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 50 6.956 -9.172 -0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 50 8.472 -11.050 -2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 50 8.433 -11.262 -0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.924 -12.592 -1.818 1.00 0.00 H new ATOM 778 N THR A 51 6.285 -13.752 1.553 1.00 0.00 N ATOM 779 CA THR A 51 6.215 -14.304 2.900 1.00 0.00 C ATOM 780 C THR A 51 5.630 -13.293 3.880 1.00 0.00 C ATOM 781 O THR A 51 5.658 -12.088 3.632 1.00 0.00 O ATOM 782 CB THR A 51 7.605 -14.743 3.400 1.00 0.00 C ATOM 783 OG1 THR A 51 7.472 -15.524 4.593 1.00 0.00 O ATOM 784 CG2 THR A 51 8.486 -13.534 3.676 1.00 0.00 C ATOM 0 H THR A 51 7.205 -13.400 1.289 1.00 0.00 H new ATOM 0 HA THR A 51 5.563 -15.176 2.851 1.00 0.00 H new ATOM 0 HB THR A 51 8.074 -15.345 2.622 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.359 -15.801 4.904 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.462 -13.868 4.028 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.609 -12.956 2.760 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.019 -12.910 4.438 1.00 0.00 H new ATOM 792 N ARG A 52 5.102 -13.792 4.992 1.00 0.00 N ATOM 793 CA ARG A 52 4.510 -12.931 6.009 1.00 0.00 C ATOM 794 C ARG A 52 5.536 -11.937 6.545 1.00 0.00 C ATOM 795 O ARG A 52 5.189 -10.822 6.936 1.00 0.00 O ATOM 796 CB ARG A 52 3.952 -13.773 7.158 1.00 0.00 C ATOM 797 CG ARG A 52 4.962 -14.743 7.749 1.00 0.00 C ATOM 798 CD ARG A 52 4.691 -15.000 9.223 1.00 0.00 C ATOM 799 NE ARG A 52 3.672 -16.027 9.421 1.00 0.00 N ATOM 800 CZ ARG A 52 3.912 -17.330 9.324 1.00 0.00 C ATOM 801 NH1 ARG A 52 5.132 -17.762 9.034 1.00 0.00 N ATOM 802 NH2 ARG A 52 2.932 -18.203 9.518 1.00 0.00 N ATOM 0 H ARG A 52 5.072 -14.788 5.212 1.00 0.00 H new ATOM 0 HA ARG A 52 3.696 -12.373 5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.596 -13.108 7.945 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.089 -14.334 6.800 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.927 -15.685 7.202 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.968 -14.341 7.628 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.615 -15.307 9.713 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.370 -14.074 9.699 1.00 0.00 H new ATOM 0 HE ARG A 52 2.723 -15.727 9.646 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.888 -17.093 8.885 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.314 -18.763 8.960 1.00 0.00 H new ATOM 0 HH21 ARG A 52 1.993 -17.874 9.742 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.118 -19.203 9.443 1.00 0.00 H new ATOM 816 N ARG A 53 6.800 -12.348 6.558 1.00 0.00 N ATOM 817 CA ARG A 53 7.876 -11.495 7.047 1.00 0.00 C ATOM 818 C ARG A 53 8.033 -10.260 6.165 1.00 0.00 C ATOM 819 O ARG A 53 8.157 -9.141 6.663 1.00 0.00 O ATOM 820 CB ARG A 53 9.192 -12.273 7.093 1.00 0.00 C ATOM 821 CG ARG A 53 10.150 -11.785 8.167 1.00 0.00 C ATOM 822 CD ARG A 53 9.756 -12.302 9.542 1.00 0.00 C ATOM 823 NE ARG A 53 8.802 -11.418 10.206 1.00 0.00 N ATOM 824 CZ ARG A 53 8.062 -11.784 11.247 1.00 0.00 C ATOM 825 NH1 ARG A 53 8.166 -13.010 11.740 1.00 0.00 N ATOM 826 NH2 ARG A 53 7.216 -10.922 11.797 1.00 0.00 N ATOM 0 H ARG A 53 7.104 -13.267 6.235 1.00 0.00 H new ATOM 0 HA ARG A 53 7.619 -11.170 8.055 1.00 0.00 H new ATOM 0 HB2 ARG A 53 8.975 -13.328 7.263 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.681 -12.201 6.122 1.00 0.00 H new ATOM 0 HG2 ARG A 53 11.162 -12.113 7.930 1.00 0.00 H new ATOM 0 HG3 ARG A 53 10.163 -10.695 8.177 1.00 0.00 H new ATOM 0 HD2 ARG A 53 9.321 -13.297 9.444 1.00 0.00 H new ATOM 0 HD3 ARG A 53 10.648 -12.403 10.161 1.00 0.00 H new ATOM 0 HE ARG A 53 8.698 -10.467 9.851 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.815 -13.675 11.320 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.597 -13.288 12.539 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.133 -9.978 11.421 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.648 -11.204 12.596 1.00 0.00 H new ATOM 840 N GLU A 54 8.029 -10.472 4.852 1.00 0.00 N ATOM 841 CA GLU A 54 8.173 -9.376 3.902 1.00 0.00 C ATOM 842 C GLU A 54 7.028 -8.377 4.045 1.00 0.00 C ATOM 843 O GLU A 54 7.245 -7.212 4.380 1.00 0.00 O ATOM 844 CB GLU A 54 8.217 -9.915 2.470 1.00 0.00 C ATOM 845 CG GLU A 54 9.569 -10.488 2.078 1.00 0.00 C ATOM 846 CD GLU A 54 10.709 -9.523 2.336 1.00 0.00 C ATOM 847 OE1 GLU A 54 11.269 -9.552 3.453 1.00 0.00 O ATOM 848 OE2 GLU A 54 11.042 -8.739 1.424 1.00 0.00 O ATOM 0 H GLU A 54 7.928 -11.392 4.423 1.00 0.00 H new ATOM 0 HA GLU A 54 9.110 -8.863 4.119 1.00 0.00 H new ATOM 0 HB2 GLU A 54 7.457 -10.689 2.358 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.958 -9.112 1.780 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.744 -11.409 2.635 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.554 -10.753 1.021 1.00 0.00 H new ATOM 855 N ILE A 55 5.810 -8.842 3.789 1.00 0.00 N ATOM 856 CA ILE A 55 4.631 -7.991 3.889 1.00 0.00 C ATOM 857 C ILE A 55 4.612 -7.233 5.212 1.00 0.00 C ATOM 858 O ILE A 55 4.736 -6.008 5.240 1.00 0.00 O ATOM 859 CB ILE A 55 3.333 -8.809 3.761 1.00 0.00 C ATOM 860 CG1 ILE A 55 3.298 -9.543 2.419 1.00 0.00 C ATOM 861 CG2 ILE A 55 2.119 -7.903 3.907 1.00 0.00 C ATOM 862 CD1 ILE A 55 2.340 -10.713 2.395 1.00 0.00 C ATOM 0 H ILE A 55 5.614 -9.804 3.511 1.00 0.00 H new ATOM 0 HA ILE A 55 4.685 -7.280 3.065 1.00 0.00 H new ATOM 0 HB ILE A 55 3.307 -9.550 4.560 1.00 0.00 H new ATOM 0 HG12 ILE A 55 3.018 -8.838 1.636 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.301 -9.900 2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.209 -8.496 3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 55 2.140 -7.421 4.885 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.137 -7.142 3.127 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.368 -11.186 1.413 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.632 -11.438 3.155 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.329 -10.360 2.599 1.00 0.00 H new ATOM 874 N ASP A 56 4.457 -7.969 6.307 1.00 0.00 N ATOM 875 CA ASP A 56 4.425 -7.367 7.635 1.00 0.00 C ATOM 876 C ASP A 56 5.388 -6.187 7.721 1.00 0.00 C ATOM 877 O ASP A 56 4.999 -5.081 8.093 1.00 0.00 O ATOM 878 CB ASP A 56 4.778 -8.407 8.699 1.00 0.00 C ATOM 879 CG ASP A 56 5.311 -7.777 9.971 1.00 0.00 C ATOM 880 OD1 ASP A 56 4.495 -7.455 10.860 1.00 0.00 O ATOM 881 OD2 ASP A 56 6.543 -7.607 10.078 1.00 0.00 O ATOM 0 H ASP A 56 4.352 -8.984 6.301 1.00 0.00 H new ATOM 0 HA ASP A 56 3.414 -7.002 7.816 1.00 0.00 H new ATOM 0 HB2 ASP A 56 3.892 -8.998 8.933 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.523 -9.094 8.298 1.00 0.00 H new ATOM 886 N ALA A 57 6.648 -6.431 7.373 1.00 0.00 N ATOM 887 CA ALA A 57 7.666 -5.389 7.410 1.00 0.00 C ATOM 888 C ALA A 57 7.276 -4.209 6.526 1.00 0.00 C ATOM 889 O ALA A 57 7.320 -3.057 6.957 1.00 0.00 O ATOM 890 CB ALA A 57 9.013 -5.952 6.979 1.00 0.00 C ATOM 0 H ALA A 57 6.987 -7.341 7.062 1.00 0.00 H new ATOM 0 HA ALA A 57 7.746 -5.030 8.436 1.00 0.00 H new ATOM 0 HB1 ALA A 57 9.764 -5.163 7.011 1.00 0.00 H new ATOM 0 HB2 ALA A 57 9.303 -6.757 7.654 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.937 -6.339 5.963 1.00 0.00 H new ATOM 896 N TRP A 58 6.897 -4.504 5.288 1.00 0.00 N ATOM 897 CA TRP A 58 6.500 -3.467 4.343 1.00 0.00 C ATOM 898 C TRP A 58 5.509 -2.499 4.981 1.00 0.00 C ATOM 899 O TRP A 58 5.791 -1.309 5.120 1.00 0.00 O ATOM 900 CB TRP A 58 5.884 -4.096 3.092 1.00 0.00 C ATOM 901 CG TRP A 58 5.677 -3.117 1.976 1.00 0.00 C ATOM 902 CD1 TRP A 58 6.579 -2.772 1.010 1.00 0.00 C ATOM 903 CD2 TRP A 58 4.493 -2.357 1.711 1.00 0.00 C ATOM 904 NE1 TRP A 58 6.027 -1.843 0.161 1.00 0.00 N ATOM 905 CE2 TRP A 58 4.747 -1.573 0.569 1.00 0.00 C ATOM 906 CE3 TRP A 58 3.241 -2.264 2.326 1.00 0.00 C ATOM 907 CZ2 TRP A 58 3.797 -0.707 0.034 1.00 0.00 C ATOM 908 CZ3 TRP A 58 2.299 -1.405 1.794 1.00 0.00 C ATOM 909 CH2 TRP A 58 2.581 -0.636 0.656 1.00 0.00 C ATOM 0 H TRP A 58 6.856 -5.453 4.915 1.00 0.00 H new ATOM 0 HA TRP A 58 7.392 -2.909 4.059 1.00 0.00 H new ATOM 0 HB2 TRP A 58 6.530 -4.902 2.744 1.00 0.00 H new ATOM 0 HB3 TRP A 58 4.926 -4.545 3.354 1.00 0.00 H new ATOM 0 HD1 TRP A 58 7.579 -3.171 0.926 1.00 0.00 H new ATOM 0 HE1 TRP A 58 6.494 -1.423 -0.642 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.014 -2.854 3.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 4.013 -0.112 -0.841 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.329 -1.324 2.262 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.823 0.025 0.263 1.00 0.00 H new ATOM 920 N PHE A 59 4.348 -3.017 5.368 1.00 0.00 N ATOM 921 CA PHE A 59 3.315 -2.198 5.991 1.00 0.00 C ATOM 922 C PHE A 59 3.919 -1.259 7.030 1.00 0.00 C ATOM 923 O PHE A 59 3.593 -0.072 7.077 1.00 0.00 O ATOM 924 CB PHE A 59 2.255 -3.087 6.645 1.00 0.00 C ATOM 925 CG PHE A 59 1.173 -3.524 5.700 1.00 0.00 C ATOM 926 CD1 PHE A 59 1.485 -4.213 4.539 1.00 0.00 C ATOM 927 CD2 PHE A 59 -0.157 -3.245 5.972 1.00 0.00 C ATOM 928 CE1 PHE A 59 0.491 -4.615 3.667 1.00 0.00 C ATOM 929 CE2 PHE A 59 -1.156 -3.646 5.104 1.00 0.00 C ATOM 930 CZ PHE A 59 -0.831 -4.332 3.951 1.00 0.00 C ATOM 0 H PHE A 59 4.099 -4.000 5.261 1.00 0.00 H new ATOM 0 HA PHE A 59 2.845 -1.596 5.213 1.00 0.00 H new ATOM 0 HB2 PHE A 59 2.740 -3.969 7.063 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.803 -2.548 7.477 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.517 -4.438 4.313 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.416 -2.708 6.872 1.00 0.00 H new ATOM 0 HE1 PHE A 59 0.747 -5.150 2.764 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -2.189 -3.423 5.328 1.00 0.00 H new ATOM 0 HZ PHE A 59 -1.609 -4.647 3.272 1.00 0.00 H new ATOM 940 N THR A 60 4.803 -1.798 7.864 1.00 0.00 N ATOM 941 CA THR A 60 5.452 -1.010 8.904 1.00 0.00 C ATOM 942 C THR A 60 6.178 0.192 8.311 1.00 0.00 C ATOM 943 O THR A 60 5.748 1.332 8.480 1.00 0.00 O ATOM 944 CB THR A 60 6.457 -1.858 9.707 1.00 0.00 C ATOM 945 OG1 THR A 60 5.827 -3.058 10.170 1.00 0.00 O ATOM 946 CG2 THR A 60 7.002 -1.075 10.892 1.00 0.00 C ATOM 0 H THR A 60 5.086 -2.778 7.839 1.00 0.00 H new ATOM 0 HA THR A 60 4.665 -0.662 9.573 1.00 0.00 H new ATOM 0 HB THR A 60 7.287 -2.115 9.050 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.751 -3.695 9.429 1.00 0.00 H new ATOM 0 HG21 THR A 60 7.709 -1.695 11.443 1.00 0.00 H new ATOM 0 HG22 THR A 60 7.508 -0.178 10.534 1.00 0.00 H new ATOM 0 HG23 THR A 60 6.180 -0.790 11.549 1.00 0.00 H new ATOM 954 N GLU A 61 7.280 -0.072 7.616 1.00 0.00 N ATOM 955 CA GLU A 61 8.065 0.990 6.999 1.00 0.00 C ATOM 956 C GLU A 61 7.157 2.047 6.377 1.00 0.00 C ATOM 957 O GLU A 61 7.337 3.245 6.596 1.00 0.00 O ATOM 958 CB GLU A 61 8.997 0.411 5.932 1.00 0.00 C ATOM 959 CG GLU A 61 8.427 0.476 4.525 1.00 0.00 C ATOM 960 CD GLU A 61 9.397 -0.037 3.478 1.00 0.00 C ATOM 961 OE1 GLU A 61 10.386 0.668 3.190 1.00 0.00 O ATOM 962 OE2 GLU A 61 9.166 -1.144 2.948 1.00 0.00 O ATOM 0 H GLU A 61 7.649 -1.011 7.466 1.00 0.00 H new ATOM 0 HA GLU A 61 8.664 1.463 7.777 1.00 0.00 H new ATOM 0 HB2 GLU A 61 9.943 0.951 5.957 1.00 0.00 H new ATOM 0 HB3 GLU A 61 9.216 -0.628 6.178 1.00 0.00 H new ATOM 0 HG2 GLU A 61 7.509 -0.109 4.482 1.00 0.00 H new ATOM 0 HG3 GLU A 61 8.159 1.507 4.293 1.00 0.00 H new ATOM 969 N LYS A 62 6.180 1.594 5.598 1.00 0.00 N ATOM 970 CA LYS A 62 5.242 2.498 4.944 1.00 0.00 C ATOM 971 C LYS A 62 4.780 3.591 5.903 1.00 0.00 C ATOM 972 O LYS A 62 4.737 4.768 5.545 1.00 0.00 O ATOM 973 CB LYS A 62 4.033 1.720 4.420 1.00 0.00 C ATOM 974 CG LYS A 62 3.404 2.334 3.181 1.00 0.00 C ATOM 975 CD LYS A 62 4.241 2.069 1.941 1.00 0.00 C ATOM 976 CE LYS A 62 3.518 2.507 0.676 1.00 0.00 C ATOM 977 NZ LYS A 62 4.449 2.632 -0.479 1.00 0.00 N ATOM 0 H LYS A 62 6.018 0.606 5.404 1.00 0.00 H new ATOM 0 HA LYS A 62 5.755 2.969 4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.339 0.699 4.193 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.281 1.660 5.207 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.403 1.926 3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.293 3.409 3.323 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.190 2.599 2.021 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.474 1.006 1.879 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.736 1.786 0.436 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.026 3.464 0.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.932 2.997 -1.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.219 3.288 -0.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.848 1.699 -0.706 1.00 0.00 H new ATOM 991 N LYS A 63 4.435 3.193 7.123 1.00 0.00 N ATOM 992 CA LYS A 63 3.979 4.138 8.135 1.00 0.00 C ATOM 993 C LYS A 63 4.905 5.348 8.207 1.00 0.00 C ATOM 994 O LYS A 63 4.455 6.476 8.411 1.00 0.00 O ATOM 995 CB LYS A 63 3.907 3.456 9.503 1.00 0.00 C ATOM 996 CG LYS A 63 2.872 2.347 9.576 1.00 0.00 C ATOM 997 CD LYS A 63 2.950 1.597 10.895 1.00 0.00 C ATOM 998 CE LYS A 63 1.899 0.500 10.976 1.00 0.00 C ATOM 999 NZ LYS A 63 2.305 -0.589 11.907 1.00 0.00 N ATOM 0 H LYS A 63 4.463 2.222 7.435 1.00 0.00 H new ATOM 0 HA LYS A 63 2.983 4.481 7.853 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.886 3.044 9.746 1.00 0.00 H new ATOM 0 HB3 LYS A 63 3.679 4.205 10.261 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.875 2.770 9.456 1.00 0.00 H new ATOM 0 HG3 LYS A 63 3.024 1.651 8.751 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.942 1.161 11.008 1.00 0.00 H new ATOM 0 HD3 LYS A 63 2.813 2.295 11.721 1.00 0.00 H new ATOM 0 HE2 LYS A 63 0.953 0.927 11.308 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.730 0.084 9.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.563 -1.317 11.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 3.195 -1.014 11.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.441 -0.197 12.861 1.00 0.00 H new