USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 440 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 62 ASN : amide:sc= -0.378 K(o=-0.38,f=-2) USER MOD Set 1.2: A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 52 THR OG1 : rot -61:sc= -1.39 USER MOD Set 2.2: A 55 GLN : amide:sc= -0.148 K(o=-1.5,f=-4.1) USER MOD Set 3.1: A 20 THR OG1 : rot 0:sc= -5.36! USER MOD Set 3.2: A 23 GLN : amide:sc= -8.87! C(o=-14!,f=-25!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.254 USER MOD Single : A 25 TYR OH : rot 180:sc=-0.00897 USER MOD Single : A 33 GLN : amide:sc= -0.023 X(o=-0.023,f=-0.24) USER MOD Single : A 34 GLN : amide:sc= -7.35! C(o=-7.3!,f=-8.3!) USER MOD Single : A 36 TYR OH : rot 165:sc= -2.49! USER MOD Single : A 38 SER OG : rot 180:sc= -0.555 USER MOD Single : A 44 HIS : no HD1:sc= -0.107 X(o=-0.11,f=-0.31) USER MOD Single : A 46 THR OG1 : rot 46:sc= -7.22! USER MOD Single : A 47 SER OG : rot 180:sc= -2.09! USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 HIS : no HD1:sc= -2.25 X(o=-2.2,f=-2) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot -11:sc= -3.1! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 7.713 -2.767 -4.075 1.00 0.00 N ATOM 306 CA PHE A 19 6.375 -3.254 -3.626 1.00 0.00 C ATOM 307 C PHE A 19 5.847 -4.250 -4.652 1.00 0.00 C ATOM 308 O PHE A 19 6.197 -4.208 -5.815 1.00 0.00 O ATOM 309 CB PHE A 19 5.406 -2.065 -3.521 1.00 0.00 C ATOM 310 CG PHE A 19 4.960 -1.827 -2.087 1.00 0.00 C ATOM 311 CD1 PHE A 19 5.814 -2.097 -1.003 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.682 -1.306 -1.849 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.382 -1.850 0.307 1.00 0.00 C ATOM 314 CE2 PHE A 19 3.253 -1.056 -0.537 1.00 0.00 C ATOM 315 CZ PHE A 19 4.103 -1.330 0.539 1.00 0.00 C ATOM 0 HA PHE A 19 6.462 -3.734 -2.651 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.889 -1.167 -3.905 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.533 -2.250 -4.147 1.00 0.00 H new ATOM 0 HD1 PHE A 19 6.802 -2.495 -1.180 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.024 -1.096 -2.679 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.037 -2.061 1.139 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.267 -0.652 -0.358 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.773 -1.140 1.550 1.00 0.00 H new ATOM 325 N THR A 20 5.006 -5.146 -4.229 1.00 0.00 N ATOM 326 CA THR A 20 4.452 -6.147 -5.185 1.00 0.00 C ATOM 327 C THR A 20 3.105 -5.631 -5.725 1.00 0.00 C ATOM 328 O THR A 20 2.143 -5.608 -4.985 1.00 0.00 O ATOM 329 CB THR A 20 4.216 -7.466 -4.452 1.00 0.00 C ATOM 330 OG1 THR A 20 3.104 -7.329 -3.585 1.00 0.00 O ATOM 331 CG2 THR A 20 5.462 -7.827 -3.649 1.00 0.00 C ATOM 0 H THR A 20 4.677 -5.232 -3.267 1.00 0.00 H new ATOM 0 HA THR A 20 5.153 -6.299 -6.006 1.00 0.00 H new ATOM 0 HB THR A 20 4.012 -8.258 -5.173 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.744 -6.420 -3.656 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.297 -8.768 -3.124 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.312 -7.932 -4.323 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.669 -7.039 -2.924 1.00 0.00 H new ATOM 339 N LYS A 21 2.996 -5.212 -6.984 1.00 0.00 N ATOM 340 CA LYS A 21 1.673 -4.728 -7.473 1.00 0.00 C ATOM 341 C LYS A 21 0.590 -5.546 -6.778 1.00 0.00 C ATOM 342 O LYS A 21 -0.495 -5.071 -6.520 1.00 0.00 O ATOM 343 CB LYS A 21 1.579 -4.922 -8.988 1.00 0.00 C ATOM 344 CG LYS A 21 2.518 -3.937 -9.691 1.00 0.00 C ATOM 345 CD LYS A 21 2.482 -4.183 -11.203 1.00 0.00 C ATOM 346 CE LYS A 21 2.019 -2.913 -11.921 1.00 0.00 C ATOM 347 NZ LYS A 21 3.149 -1.943 -11.997 1.00 0.00 N ATOM 0 H LYS A 21 3.754 -5.190 -7.666 1.00 0.00 H new ATOM 0 HA LYS A 21 1.549 -3.668 -7.252 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.846 -5.946 -9.251 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.554 -4.764 -9.322 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.217 -2.913 -9.472 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.535 -4.058 -9.317 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.471 -4.473 -11.558 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.807 -5.008 -11.431 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.668 -3.157 -12.924 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.179 -2.467 -11.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.834 -1.080 -12.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.464 -1.702 -11.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 3.938 -2.370 -12.523 1.00 0.00 H new ATOM 361 N ALA A 22 0.905 -6.771 -6.442 1.00 0.00 N ATOM 362 CA ALA A 22 -0.069 -7.636 -5.724 1.00 0.00 C ATOM 363 C ALA A 22 -0.465 -6.932 -4.427 1.00 0.00 C ATOM 364 O ALA A 22 -1.572 -6.456 -4.284 1.00 0.00 O ATOM 365 CB ALA A 22 0.597 -8.972 -5.397 1.00 0.00 C ATOM 0 H ALA A 22 1.805 -7.210 -6.638 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.951 -7.814 -6.339 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.111 -9.612 -4.870 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.909 -9.459 -6.321 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.469 -8.799 -4.766 1.00 0.00 H new ATOM 371 N GLN A 23 0.447 -6.830 -3.491 1.00 0.00 N ATOM 372 CA GLN A 23 0.130 -6.109 -2.227 1.00 0.00 C ATOM 373 C GLN A 23 -0.773 -4.948 -2.593 1.00 0.00 C ATOM 374 O GLN A 23 -1.983 -5.052 -2.595 1.00 0.00 O ATOM 375 CB GLN A 23 1.418 -5.533 -1.637 1.00 0.00 C ATOM 376 CG GLN A 23 2.339 -6.665 -1.173 1.00 0.00 C ATOM 377 CD GLN A 23 3.797 -6.301 -1.463 1.00 0.00 C ATOM 378 OE1 GLN A 23 4.071 -5.354 -2.173 1.00 0.00 O ATOM 379 NE2 GLN A 23 4.751 -7.021 -0.939 1.00 0.00 N ATOM 0 H GLN A 23 1.390 -7.213 -3.550 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.339 -6.781 -1.508 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.927 -4.923 -2.383 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.182 -4.879 -0.797 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.204 -6.841 -0.106 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.077 -7.591 -1.684 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.521 -7.816 -0.343 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.726 -6.789 -1.126 1.00 0.00 H new ATOM 388 N THR A 24 -0.164 -3.854 -2.938 1.00 0.00 N ATOM 389 CA THR A 24 -0.920 -2.653 -3.348 1.00 0.00 C ATOM 390 C THR A 24 -2.258 -3.062 -3.979 1.00 0.00 C ATOM 391 O THR A 24 -3.287 -2.493 -3.671 1.00 0.00 O ATOM 392 CB THR A 24 -0.076 -1.888 -4.356 1.00 0.00 C ATOM 393 OG1 THR A 24 1.063 -1.349 -3.701 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.907 -0.759 -4.953 1.00 0.00 C ATOM 0 H THR A 24 0.850 -3.743 -2.952 1.00 0.00 H new ATOM 0 HA THR A 24 -1.132 -2.026 -2.482 1.00 0.00 H new ATOM 0 HB THR A 24 0.248 -2.559 -5.151 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.610 -0.857 -4.348 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.306 -0.208 -5.676 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.782 -1.176 -5.451 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.228 -0.085 -4.159 1.00 0.00 H new ATOM 402 N TYR A 25 -2.275 -4.053 -4.841 1.00 0.00 N ATOM 403 CA TYR A 25 -3.571 -4.469 -5.433 1.00 0.00 C ATOM 404 C TYR A 25 -4.477 -4.876 -4.276 1.00 0.00 C ATOM 405 O TYR A 25 -5.342 -4.130 -3.861 1.00 0.00 O ATOM 406 CB TYR A 25 -3.351 -5.642 -6.398 1.00 0.00 C ATOM 407 CG TYR A 25 -4.329 -6.678 -6.196 1.00 0.00 C ATOM 408 CD1 TYR A 25 -5.620 -6.461 -6.592 1.00 0.00 C ATOM 409 CD2 TYR A 25 -3.922 -7.873 -5.671 1.00 0.00 C ATOM 410 CE1 TYR A 25 -6.540 -7.458 -6.454 1.00 0.00 C ATOM 411 CE2 TYR A 25 -4.825 -8.887 -5.533 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.157 -8.696 -5.921 1.00 0.00 C ATOM 413 OH TYR A 25 -7.079 -9.713 -5.783 1.00 0.00 O ATOM 0 H TYR A 25 -1.458 -4.579 -5.151 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.026 -3.659 -6.003 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.405 -5.284 -7.426 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.351 -6.051 -6.254 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.908 -5.508 -7.010 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.895 -8.013 -5.368 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -7.564 -7.293 -6.756 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.512 -9.837 -5.125 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.642 -10.501 -5.398 1.00 0.00 H new ATOM 423 N GLU A 26 -4.251 -6.030 -3.711 1.00 0.00 N ATOM 424 CA GLU A 26 -5.063 -6.439 -2.537 1.00 0.00 C ATOM 425 C GLU A 26 -5.199 -5.205 -1.658 1.00 0.00 C ATOM 426 O GLU A 26 -6.277 -4.725 -1.373 1.00 0.00 O ATOM 427 CB GLU A 26 -4.300 -7.505 -1.757 1.00 0.00 C ATOM 428 CG GLU A 26 -4.867 -8.893 -2.054 1.00 0.00 C ATOM 429 CD GLU A 26 -6.352 -8.935 -1.687 1.00 0.00 C ATOM 430 OE1 GLU A 26 -6.725 -8.271 -0.735 1.00 0.00 O ATOM 431 OE2 GLU A 26 -7.089 -9.632 -2.364 1.00 0.00 O ATOM 0 H GLU A 26 -3.544 -6.701 -4.011 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.034 -6.832 -2.840 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.243 -7.473 -2.023 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.366 -7.300 -0.689 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.737 -9.131 -3.110 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.321 -9.648 -1.488 1.00 0.00 H new ATOM 438 N LEU A 27 -4.080 -4.674 -1.261 1.00 0.00 N ATOM 439 CA LEU A 27 -4.073 -3.449 -0.435 1.00 0.00 C ATOM 440 C LEU A 27 -5.173 -2.520 -0.943 1.00 0.00 C ATOM 441 O LEU A 27 -5.987 -2.023 -0.191 1.00 0.00 O ATOM 442 CB LEU A 27 -2.715 -2.786 -0.618 1.00 0.00 C ATOM 443 CG LEU A 27 -2.079 -2.500 0.728 1.00 0.00 C ATOM 444 CD1 LEU A 27 -0.810 -1.684 0.505 1.00 0.00 C ATOM 445 CD2 LEU A 27 -3.058 -1.717 1.592 1.00 0.00 C ATOM 0 H LEU A 27 -3.156 -5.047 -1.480 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.247 -3.673 0.618 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.063 -3.434 -1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.829 -1.858 -1.178 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.829 -3.433 1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.341 -1.470 1.466 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.118 -2.250 -0.119 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.062 -0.747 0.008 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.603 -1.510 2.561 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -3.307 -0.777 1.099 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.966 -2.303 1.735 1.00 0.00 H new ATOM 457 N GLU A 28 -5.201 -2.294 -2.229 1.00 0.00 N ATOM 458 CA GLU A 28 -6.244 -1.414 -2.817 1.00 0.00 C ATOM 459 C GLU A 28 -7.613 -2.054 -2.597 1.00 0.00 C ATOM 460 O GLU A 28 -8.577 -1.389 -2.275 1.00 0.00 O ATOM 461 CB GLU A 28 -5.990 -1.263 -4.319 1.00 0.00 C ATOM 462 CG GLU A 28 -5.531 0.164 -4.620 1.00 0.00 C ATOM 463 CD GLU A 28 -6.749 1.082 -4.724 1.00 0.00 C ATOM 464 OE1 GLU A 28 -7.453 1.215 -3.736 1.00 0.00 O ATOM 465 OE2 GLU A 28 -6.959 1.638 -5.791 1.00 0.00 O ATOM 0 H GLU A 28 -4.540 -2.686 -2.900 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.213 -0.433 -2.343 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.232 -1.976 -4.643 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.899 -1.489 -4.876 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.864 0.516 -3.833 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.965 0.186 -5.551 1.00 0.00 H new ATOM 472 N ARG A 29 -7.702 -3.344 -2.770 1.00 0.00 N ATOM 473 CA ARG A 29 -9.006 -4.032 -2.572 1.00 0.00 C ATOM 474 C ARG A 29 -9.530 -3.726 -1.166 1.00 0.00 C ATOM 475 O ARG A 29 -10.720 -3.592 -0.959 1.00 0.00 O ATOM 476 CB ARG A 29 -8.820 -5.545 -2.748 1.00 0.00 C ATOM 477 CG ARG A 29 -8.866 -5.911 -4.243 1.00 0.00 C ATOM 478 CD ARG A 29 -9.431 -7.326 -4.429 1.00 0.00 C ATOM 479 NE ARG A 29 -10.715 -7.273 -5.200 1.00 0.00 N ATOM 480 CZ ARG A 29 -11.635 -6.381 -4.929 1.00 0.00 C ATOM 481 NH1 ARG A 29 -11.479 -5.543 -3.942 1.00 0.00 N ATOM 482 NH2 ARG A 29 -12.728 -6.341 -5.643 1.00 0.00 N ATOM 0 H ARG A 29 -6.927 -3.950 -3.040 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.726 -3.676 -3.309 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.867 -5.855 -2.318 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.602 -6.081 -2.210 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.484 -5.192 -4.781 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.864 -5.853 -4.669 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.707 -7.948 -4.956 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.601 -7.788 -3.457 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.876 -7.945 -5.951 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.634 -5.578 -3.372 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.202 -4.853 -3.740 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.862 -7.003 -6.408 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.447 -5.648 -5.436 1.00 0.00 H new ATOM 496 N ARG A 30 -8.660 -3.597 -0.197 1.00 0.00 N ATOM 497 CA ARG A 30 -9.143 -3.280 1.180 1.00 0.00 C ATOM 498 C ARG A 30 -9.898 -1.952 1.112 1.00 0.00 C ATOM 499 O ARG A 30 -11.062 -1.866 1.449 1.00 0.00 O ATOM 500 CB ARG A 30 -7.945 -3.135 2.146 1.00 0.00 C ATOM 501 CG ARG A 30 -8.106 -3.945 3.463 1.00 0.00 C ATOM 502 CD ARG A 30 -9.574 -4.039 3.923 1.00 0.00 C ATOM 503 NE ARG A 30 -10.075 -5.456 3.863 1.00 0.00 N ATOM 504 CZ ARG A 30 -9.739 -6.292 2.898 1.00 0.00 C ATOM 505 NH1 ARG A 30 -8.929 -5.942 1.937 1.00 0.00 N ATOM 506 NH2 ARG A 30 -10.224 -7.502 2.906 1.00 0.00 N ATOM 0 H ARG A 30 -7.650 -3.696 -0.297 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.788 -4.080 1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.038 -3.461 1.638 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.812 -2.081 2.391 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.709 -4.950 3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.512 -3.477 4.248 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.663 -3.662 4.942 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.196 -3.404 3.293 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.700 -5.785 4.599 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.537 -5.000 1.918 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.688 -6.610 1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.855 -7.793 3.652 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.972 -8.157 2.166 1.00 0.00 H new ATOM 520 N PHE A 31 -9.240 -0.918 0.660 1.00 0.00 N ATOM 521 CA PHE A 31 -9.912 0.405 0.548 1.00 0.00 C ATOM 522 C PHE A 31 -11.359 0.182 0.106 1.00 0.00 C ATOM 523 O PHE A 31 -12.285 0.735 0.667 1.00 0.00 O ATOM 524 CB PHE A 31 -9.172 1.257 -0.489 1.00 0.00 C ATOM 525 CG PHE A 31 -9.185 2.706 -0.063 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.347 3.271 0.474 1.00 0.00 C ATOM 527 CD2 PHE A 31 -8.030 3.485 -0.209 1.00 0.00 C ATOM 528 CE1 PHE A 31 -10.355 4.615 0.868 1.00 0.00 C ATOM 529 CE2 PHE A 31 -8.038 4.829 0.185 1.00 0.00 C ATOM 530 CZ PHE A 31 -9.200 5.394 0.724 1.00 0.00 C ATOM 0 H PHE A 31 -8.264 -0.935 0.363 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.899 0.921 1.508 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -8.145 0.908 -0.593 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.645 1.151 -1.465 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -11.238 2.671 0.585 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -7.134 3.049 -0.625 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -11.252 5.051 1.283 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -7.147 5.430 0.073 1.00 0.00 H new ATOM 0 HZ PHE A 31 -9.206 6.430 1.029 1.00 0.00 H new ATOM 540 N ARG A 32 -11.561 -0.639 -0.889 1.00 0.00 N ATOM 541 CA ARG A 32 -12.948 -0.914 -1.360 1.00 0.00 C ATOM 542 C ARG A 32 -13.709 -1.648 -0.256 1.00 0.00 C ATOM 543 O ARG A 32 -14.795 -1.262 0.127 1.00 0.00 O ATOM 544 CB ARG A 32 -12.900 -1.793 -2.610 1.00 0.00 C ATOM 545 CG ARG A 32 -12.333 -0.993 -3.783 1.00 0.00 C ATOM 546 CD ARG A 32 -12.890 -1.550 -5.094 1.00 0.00 C ATOM 547 NE ARG A 32 -11.977 -1.190 -6.213 1.00 0.00 N ATOM 548 CZ ARG A 32 -12.087 -1.795 -7.364 1.00 0.00 C ATOM 549 NH1 ARG A 32 -12.986 -2.726 -7.527 1.00 0.00 N ATOM 550 NH2 ARG A 32 -11.297 -1.471 -8.350 1.00 0.00 N ATOM 0 H ARG A 32 -10.825 -1.131 -1.396 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.448 0.025 -1.598 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.282 -2.672 -2.425 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.900 -2.152 -2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.597 0.060 -3.681 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -11.244 -1.050 -3.784 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.992 -2.633 -5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.886 -1.147 -5.279 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.266 -0.471 -6.080 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -13.602 -2.981 -6.755 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -13.073 -3.199 -8.426 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.593 -0.744 -8.222 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.383 -1.944 -9.249 1.00 0.00 H new ATOM 564 N GLN A 33 -13.143 -2.706 0.258 1.00 0.00 N ATOM 565 CA GLN A 33 -13.827 -3.468 1.338 1.00 0.00 C ATOM 566 C GLN A 33 -13.962 -2.580 2.575 1.00 0.00 C ATOM 567 O GLN A 33 -15.012 -2.500 3.180 1.00 0.00 O ATOM 568 CB GLN A 33 -13.005 -4.712 1.684 1.00 0.00 C ATOM 569 CG GLN A 33 -12.751 -5.523 0.411 1.00 0.00 C ATOM 570 CD GLN A 33 -12.999 -7.007 0.691 1.00 0.00 C ATOM 571 OE1 GLN A 33 -12.087 -7.807 0.636 1.00 0.00 O ATOM 572 NE2 GLN A 33 -14.205 -7.409 0.990 1.00 0.00 N ATOM 0 H GLN A 33 -12.235 -3.075 -0.025 1.00 0.00 H new ATOM 0 HA GLN A 33 -14.817 -3.773 1.000 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.058 -4.421 2.138 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.536 -5.320 2.416 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.407 -5.179 -0.389 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.727 -5.373 0.070 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.970 -6.736 1.036 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.382 -8.396 1.178 1.00 0.00 H new ATOM 581 N GLN A 34 -12.912 -1.900 2.954 1.00 0.00 N ATOM 582 CA GLN A 34 -12.992 -1.012 4.142 1.00 0.00 C ATOM 583 C GLN A 34 -13.257 0.418 3.681 1.00 0.00 C ATOM 584 O GLN A 34 -13.869 0.655 2.658 1.00 0.00 O ATOM 585 CB GLN A 34 -11.672 -1.059 4.922 1.00 0.00 C ATOM 586 CG GLN A 34 -11.967 -0.981 6.417 1.00 0.00 C ATOM 587 CD GLN A 34 -12.650 -2.275 6.866 1.00 0.00 C ATOM 588 OE1 GLN A 34 -13.282 -2.314 7.902 1.00 0.00 O ATOM 589 NE2 GLN A 34 -12.553 -3.342 6.121 1.00 0.00 N ATOM 0 H GLN A 34 -12.004 -1.924 2.490 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.801 -1.349 4.790 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.134 -1.979 4.693 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.030 -0.231 4.623 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.042 -0.832 6.975 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.608 -0.125 6.629 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -12.022 -3.310 5.251 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.008 -4.208 6.409 1.00 0.00 H new ATOM 598 N ARG A 35 -12.796 1.369 4.433 1.00 0.00 N ATOM 599 CA ARG A 35 -13.004 2.798 4.060 1.00 0.00 C ATOM 600 C ARG A 35 -11.789 3.605 4.520 1.00 0.00 C ATOM 601 O ARG A 35 -11.212 4.365 3.768 1.00 0.00 O ATOM 602 CB ARG A 35 -14.271 3.341 4.735 1.00 0.00 C ATOM 603 CG ARG A 35 -14.704 2.414 5.877 1.00 0.00 C ATOM 604 CD ARG A 35 -16.110 2.799 6.339 1.00 0.00 C ATOM 605 NE ARG A 35 -16.148 2.914 7.829 1.00 0.00 N ATOM 606 CZ ARG A 35 -15.547 2.034 8.586 1.00 0.00 C ATOM 607 NH1 ARG A 35 -14.956 0.998 8.057 1.00 0.00 N ATOM 608 NH2 ARG A 35 -15.560 2.181 9.883 1.00 0.00 N ATOM 0 H ARG A 35 -12.278 1.222 5.299 1.00 0.00 H new ATOM 0 HA ARG A 35 -13.122 2.882 2.980 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -14.084 4.343 5.122 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -15.074 3.426 4.002 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -14.691 1.377 5.543 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -14.003 2.490 6.708 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -16.403 3.746 5.886 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -16.828 2.050 6.006 1.00 0.00 H new ATOM 0 HE ARG A 35 -16.650 3.690 8.261 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -14.961 0.870 7.045 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.489 0.316 8.655 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -16.038 2.980 10.301 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.093 1.497 10.478 1.00 0.00 H new ATOM 622 N TYR A 36 -11.387 3.424 5.747 1.00 0.00 N ATOM 623 CA TYR A 36 -10.199 4.154 6.266 1.00 0.00 C ATOM 624 C TYR A 36 -9.441 3.229 7.219 1.00 0.00 C ATOM 625 O TYR A 36 -9.259 3.534 8.380 1.00 0.00 O ATOM 626 CB TYR A 36 -10.644 5.417 7.010 1.00 0.00 C ATOM 627 CG TYR A 36 -12.018 5.208 7.598 1.00 0.00 C ATOM 628 CD1 TYR A 36 -12.209 4.262 8.611 1.00 0.00 C ATOM 629 CD2 TYR A 36 -13.100 5.968 7.136 1.00 0.00 C ATOM 630 CE1 TYR A 36 -13.482 4.074 9.162 1.00 0.00 C ATOM 631 CE2 TYR A 36 -14.372 5.781 7.687 1.00 0.00 C ATOM 632 CZ TYR A 36 -14.564 4.834 8.700 1.00 0.00 C ATOM 633 OH TYR A 36 -15.819 4.652 9.245 1.00 0.00 O ATOM 0 H TYR A 36 -11.834 2.797 6.416 1.00 0.00 H new ATOM 0 HA TYR A 36 -9.553 4.449 5.439 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -9.932 5.654 7.801 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -10.656 6.267 6.327 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -11.374 3.677 8.968 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -12.952 6.698 6.354 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -13.630 3.343 9.943 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -15.206 6.367 7.331 1.00 0.00 H new ATOM 0 HH TYR A 36 -16.396 5.404 8.996 1.00 0.00 H new ATOM 643 N LEU A 37 -9.019 2.094 6.722 1.00 0.00 N ATOM 644 CA LEU A 37 -8.279 1.099 7.558 1.00 0.00 C ATOM 645 C LEU A 37 -7.718 1.768 8.821 1.00 0.00 C ATOM 646 O LEU A 37 -7.120 2.824 8.759 1.00 0.00 O ATOM 647 CB LEU A 37 -7.144 0.492 6.721 1.00 0.00 C ATOM 648 CG LEU A 37 -7.442 -0.986 6.439 1.00 0.00 C ATOM 649 CD1 LEU A 37 -8.642 -1.083 5.506 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.227 -1.630 5.769 1.00 0.00 C ATOM 0 H LEU A 37 -9.159 1.809 5.753 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.961 0.309 7.873 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.040 1.037 5.783 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.197 0.587 7.252 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.659 -1.503 7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.860 -2.131 5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.508 -0.618 5.977 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.418 -0.569 4.571 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.437 -2.681 5.568 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.014 -1.116 4.832 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.364 -1.553 6.430 1.00 0.00 H new ATOM 662 N SER A 38 -7.926 1.170 9.972 1.00 0.00 N ATOM 663 CA SER A 38 -7.428 1.772 11.236 1.00 0.00 C ATOM 664 C SER A 38 -6.476 0.804 11.931 1.00 0.00 C ATOM 665 O SER A 38 -5.677 0.133 11.316 1.00 0.00 O ATOM 666 CB SER A 38 -8.614 2.055 12.157 1.00 0.00 C ATOM 667 OG SER A 38 -9.249 0.829 12.493 1.00 0.00 O ATOM 0 H SER A 38 -8.423 0.286 10.083 1.00 0.00 H new ATOM 0 HA SER A 38 -6.900 2.699 11.011 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.275 2.562 13.060 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.322 2.721 11.664 1.00 0.00 H new ATOM 0 HG SER A 38 -10.010 1.006 13.085 1.00 0.00 H new ATOM 673 N ALA A 39 -6.564 0.730 13.216 1.00 0.00 N ATOM 674 CA ALA A 39 -5.678 -0.193 13.977 1.00 0.00 C ATOM 675 C ALA A 39 -6.333 -1.576 14.041 1.00 0.00 C ATOM 676 O ALA A 39 -5.656 -2.585 14.052 1.00 0.00 O ATOM 677 CB ALA A 39 -5.463 0.358 15.386 1.00 0.00 C ATOM 0 H ALA A 39 -7.215 1.271 13.785 1.00 0.00 H new ATOM 0 HA ALA A 39 -4.711 -0.278 13.481 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -4.814 -0.316 15.945 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.997 1.342 15.325 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.424 0.442 15.894 1.00 0.00 H new ATOM 683 N PRO A 40 -7.641 -1.573 14.069 1.00 0.00 N ATOM 684 CA PRO A 40 -8.360 -2.856 14.113 1.00 0.00 C ATOM 685 C PRO A 40 -8.710 -3.354 12.714 1.00 0.00 C ATOM 686 O PRO A 40 -8.858 -4.537 12.480 1.00 0.00 O ATOM 687 CB PRO A 40 -9.609 -2.635 14.922 1.00 0.00 C ATOM 688 CG PRO A 40 -9.584 -1.183 15.302 1.00 0.00 C ATOM 689 CD PRO A 40 -8.211 -0.614 15.007 1.00 0.00 C ATOM 0 HA PRO A 40 -7.729 -3.621 14.565 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.500 -2.874 14.342 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.623 -3.273 15.806 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.345 -0.636 14.745 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.819 -1.068 16.360 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.275 0.384 14.572 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.608 -0.530 15.911 1.00 0.00 H new ATOM 697 N GLU A 41 -8.848 -2.455 11.781 1.00 0.00 N ATOM 698 CA GLU A 41 -9.191 -2.857 10.397 1.00 0.00 C ATOM 699 C GLU A 41 -7.919 -3.229 9.661 1.00 0.00 C ATOM 700 O GLU A 41 -7.802 -4.290 9.083 1.00 0.00 O ATOM 701 CB GLU A 41 -9.835 -1.679 9.686 1.00 0.00 C ATOM 702 CG GLU A 41 -11.321 -1.928 9.535 1.00 0.00 C ATOM 703 CD GLU A 41 -11.981 -1.970 10.915 1.00 0.00 C ATOM 704 OE1 GLU A 41 -11.433 -1.377 11.829 1.00 0.00 O ATOM 705 OE2 GLU A 41 -13.022 -2.595 11.033 1.00 0.00 O ATOM 0 H GLU A 41 -8.736 -1.451 11.923 1.00 0.00 H new ATOM 0 HA GLU A 41 -9.875 -3.705 10.417 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.665 -0.763 10.251 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.378 -1.538 8.706 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -11.771 -1.141 8.930 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -11.490 -2.869 9.012 1.00 0.00 H new ATOM 712 N ARG A 42 -6.957 -2.357 9.695 1.00 0.00 N ATOM 713 CA ARG A 42 -5.683 -2.656 9.015 1.00 0.00 C ATOM 714 C ARG A 42 -5.359 -4.118 9.290 1.00 0.00 C ATOM 715 O ARG A 42 -4.977 -4.869 8.414 1.00 0.00 O ATOM 716 CB ARG A 42 -4.582 -1.792 9.590 1.00 0.00 C ATOM 717 CG ARG A 42 -4.595 -0.352 9.050 1.00 0.00 C ATOM 718 CD ARG A 42 -3.527 0.453 9.799 1.00 0.00 C ATOM 719 NE ARG A 42 -4.085 1.761 10.268 1.00 0.00 N ATOM 720 CZ ARG A 42 -4.800 2.510 9.476 1.00 0.00 C ATOM 721 NH1 ARG A 42 -5.020 2.141 8.247 1.00 0.00 N ATOM 722 NH2 ARG A 42 -5.272 3.647 9.906 1.00 0.00 N ATOM 0 H ARG A 42 -7.002 -1.453 10.165 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.763 -2.461 7.946 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.679 -1.767 10.675 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.617 -2.248 9.367 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.393 -0.346 7.979 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.578 0.098 9.191 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.164 -0.120 10.652 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.672 0.629 9.146 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.903 2.071 11.223 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.632 1.263 7.901 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -5.580 2.730 7.630 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -5.082 3.950 10.861 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.832 4.234 9.287 1.00 0.00 H new ATOM 736 N GLU A 43 -5.542 -4.521 10.512 1.00 0.00 N ATOM 737 CA GLU A 43 -5.287 -5.931 10.895 1.00 0.00 C ATOM 738 C GLU A 43 -5.911 -6.851 9.839 1.00 0.00 C ATOM 739 O GLU A 43 -5.460 -7.959 9.619 1.00 0.00 O ATOM 740 CB GLU A 43 -5.950 -6.172 12.244 1.00 0.00 C ATOM 741 CG GLU A 43 -4.877 -6.289 13.326 1.00 0.00 C ATOM 742 CD GLU A 43 -4.160 -7.632 13.190 1.00 0.00 C ATOM 743 OE1 GLU A 43 -4.837 -8.619 12.948 1.00 0.00 O ATOM 744 OE2 GLU A 43 -2.949 -7.652 13.331 1.00 0.00 O ATOM 0 H GLU A 43 -5.863 -3.923 11.273 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.218 -6.134 10.959 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.630 -5.353 12.478 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.548 -7.083 12.210 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.162 -5.472 13.234 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.331 -6.205 14.314 1.00 0.00 H new ATOM 751 N HIS A 44 -6.940 -6.395 9.171 1.00 0.00 N ATOM 752 CA HIS A 44 -7.572 -7.238 8.116 1.00 0.00 C ATOM 753 C HIS A 44 -6.579 -7.354 6.962 1.00 0.00 C ATOM 754 O HIS A 44 -6.142 -8.430 6.608 1.00 0.00 O ATOM 755 CB HIS A 44 -8.863 -6.579 7.624 1.00 0.00 C ATOM 756 CG HIS A 44 -9.890 -7.642 7.343 1.00 0.00 C ATOM 757 ND1 HIS A 44 -9.539 -8.911 6.909 1.00 0.00 N ATOM 758 CD2 HIS A 44 -11.260 -7.640 7.429 1.00 0.00 C ATOM 759 CE1 HIS A 44 -10.675 -9.613 6.752 1.00 0.00 C ATOM 760 NE2 HIS A 44 -11.754 -8.886 7.055 1.00 0.00 N ATOM 0 H HIS A 44 -7.367 -5.479 9.311 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.819 -8.223 8.512 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.239 -5.884 8.375 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.668 -5.999 6.722 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -11.863 -6.799 7.740 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -10.711 -10.640 6.421 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -12.730 -9.181 7.020 1.00 0.00 H new ATOM 768 N LEU A 45 -6.186 -6.242 6.404 1.00 0.00 N ATOM 769 CA LEU A 45 -5.181 -6.274 5.310 1.00 0.00 C ATOM 770 C LEU A 45 -4.051 -7.164 5.774 1.00 0.00 C ATOM 771 O LEU A 45 -3.697 -8.146 5.154 1.00 0.00 O ATOM 772 CB LEU A 45 -4.635 -4.843 5.094 1.00 0.00 C ATOM 773 CG LEU A 45 -3.493 -4.825 4.135 1.00 0.00 C ATOM 774 CD1 LEU A 45 -2.273 -5.491 4.789 1.00 0.00 C ATOM 775 CD2 LEU A 45 -4.021 -5.500 2.867 1.00 0.00 C ATOM 0 H LEU A 45 -6.519 -5.313 6.660 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.617 -6.642 4.381 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.433 -4.202 4.721 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.314 -4.428 6.050 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.138 -3.830 3.865 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.435 -5.480 4.092 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.001 -4.945 5.692 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.516 -6.521 5.048 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.234 -5.524 2.113 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.332 -6.519 3.100 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.873 -4.939 2.484 1.00 0.00 H new ATOM 787 N THR A 46 -3.470 -6.782 6.860 1.00 0.00 N ATOM 788 CA THR A 46 -2.330 -7.517 7.426 1.00 0.00 C ATOM 789 C THR A 46 -2.584 -9.018 7.333 1.00 0.00 C ATOM 790 O THR A 46 -1.681 -9.824 7.431 1.00 0.00 O ATOM 791 CB THR A 46 -2.216 -7.032 8.849 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.503 -7.035 9.412 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.657 -5.612 8.820 1.00 0.00 C ATOM 0 H THR A 46 -3.750 -5.961 7.397 1.00 0.00 H new ATOM 0 HA THR A 46 -1.397 -7.342 6.890 1.00 0.00 H new ATOM 0 HB THR A 46 -1.558 -7.670 9.440 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.951 -7.880 9.199 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.564 -5.237 9.839 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.676 -5.617 8.344 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.331 -4.967 8.256 1.00 0.00 H new ATOM 801 N SER A 47 -3.804 -9.395 7.105 1.00 0.00 N ATOM 802 CA SER A 47 -4.118 -10.840 6.954 1.00 0.00 C ATOM 803 C SER A 47 -3.909 -11.222 5.485 1.00 0.00 C ATOM 804 O SER A 47 -3.505 -12.323 5.167 1.00 0.00 O ATOM 805 CB SER A 47 -5.570 -11.101 7.359 1.00 0.00 C ATOM 806 OG SER A 47 -6.341 -11.380 6.197 1.00 0.00 O ATOM 0 H SER A 47 -4.601 -8.765 7.016 1.00 0.00 H new ATOM 0 HA SER A 47 -3.468 -11.437 7.594 1.00 0.00 H new ATOM 0 HB2 SER A 47 -5.621 -11.940 8.053 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.976 -10.233 7.879 1.00 0.00 H new ATOM 0 HG SER A 47 -7.271 -11.549 6.455 1.00 0.00 H new ATOM 812 N LEU A 48 -4.190 -10.311 4.586 1.00 0.00 N ATOM 813 CA LEU A 48 -4.025 -10.597 3.135 1.00 0.00 C ATOM 814 C LEU A 48 -2.574 -10.504 2.698 1.00 0.00 C ATOM 815 O LEU A 48 -1.867 -11.484 2.573 1.00 0.00 O ATOM 816 CB LEU A 48 -4.732 -9.543 2.336 1.00 0.00 C ATOM 817 CG LEU A 48 -6.203 -9.812 2.293 1.00 0.00 C ATOM 818 CD1 LEU A 48 -6.480 -11.186 1.678 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.793 -9.733 3.701 1.00 0.00 C ATOM 0 H LEU A 48 -4.530 -9.374 4.802 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.417 -11.601 2.973 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.549 -8.562 2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.332 -9.518 1.322 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.677 -9.054 1.669 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.555 -11.364 1.655 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.085 -11.216 0.662 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.997 -11.957 2.278 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.864 -9.930 3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.313 -10.475 4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.624 -8.737 4.111 1.00 0.00 H new ATOM 831 N ILE A 49 -2.163 -9.299 2.393 1.00 0.00 N ATOM 832 CA ILE A 49 -0.790 -9.079 1.873 1.00 0.00 C ATOM 833 C ILE A 49 0.172 -8.732 3.018 1.00 0.00 C ATOM 834 O ILE A 49 1.222 -8.150 2.831 1.00 0.00 O ATOM 835 CB ILE A 49 -0.837 -8.030 0.732 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.485 -6.613 1.161 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.249 -7.941 0.158 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.234 -6.268 2.423 1.00 0.00 C ATOM 0 H ILE A 49 -2.728 -8.455 2.485 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.391 -9.994 1.436 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.095 -8.380 0.014 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.589 -6.529 1.328 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.741 -5.908 0.370 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.270 -7.201 -0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.543 -8.913 -0.238 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.943 -7.645 0.944 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -0.982 -5.253 2.730 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.306 -6.336 2.240 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -0.956 -6.966 3.213 1.00 0.00 H new ATOM 850 N ARG A 50 -0.178 -9.187 4.192 1.00 0.00 N ATOM 851 CA ARG A 50 0.677 -9.031 5.411 1.00 0.00 C ATOM 852 C ARG A 50 1.276 -7.634 5.600 1.00 0.00 C ATOM 853 O ARG A 50 1.791 -7.345 6.662 1.00 0.00 O ATOM 854 CB ARG A 50 1.809 -10.050 5.331 1.00 0.00 C ATOM 855 CG ARG A 50 1.270 -11.342 4.704 1.00 0.00 C ATOM 856 CD ARG A 50 1.772 -12.557 5.486 1.00 0.00 C ATOM 857 NE ARG A 50 2.146 -13.653 4.538 1.00 0.00 N ATOM 858 CZ ARG A 50 1.380 -13.954 3.519 1.00 0.00 C ATOM 859 NH1 ARG A 50 0.219 -13.380 3.370 1.00 0.00 N ATOM 860 NH2 ARG A 50 1.768 -14.859 2.663 1.00 0.00 N ATOM 0 H ARG A 50 -1.055 -9.679 4.364 1.00 0.00 H new ATOM 0 HA ARG A 50 0.027 -9.193 6.271 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.630 -9.655 4.733 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.207 -10.251 6.326 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.180 -11.327 4.702 1.00 0.00 H new ATOM 0 HG3 ARG A 50 1.590 -11.412 3.664 1.00 0.00 H new ATOM 0 HD2 ARG A 50 2.634 -12.279 6.093 1.00 0.00 H new ATOM 0 HD3 ARG A 50 0.999 -12.905 6.171 1.00 0.00 H new ATOM 0 HE ARG A 50 3.010 -14.173 4.688 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.100 -12.690 4.050 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.371 -13.621 2.573 1.00 0.00 H new ATOM 0 HH21 ARG A 50 2.665 -15.329 2.789 1.00 0.00 H new ATOM 0 HH22 ARG A 50 1.175 -15.097 1.868 1.00 0.00 H new ATOM 874 N LEU A 51 1.252 -6.765 4.631 1.00 0.00 N ATOM 875 CA LEU A 51 1.869 -5.427 4.880 1.00 0.00 C ATOM 876 C LEU A 51 1.508 -4.982 6.303 1.00 0.00 C ATOM 877 O LEU A 51 0.428 -4.502 6.565 1.00 0.00 O ATOM 878 CB LEU A 51 1.404 -4.392 3.848 1.00 0.00 C ATOM 879 CG LEU A 51 2.382 -4.381 2.675 1.00 0.00 C ATOM 880 CD1 LEU A 51 1.830 -3.492 1.562 1.00 0.00 C ATOM 881 CD2 LEU A 51 3.733 -3.838 3.142 1.00 0.00 C ATOM 0 H LEU A 51 0.848 -6.910 3.706 1.00 0.00 H new ATOM 0 HA LEU A 51 2.951 -5.506 4.780 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.400 -4.634 3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.353 -3.403 4.304 1.00 0.00 H new ATOM 0 HG LEU A 51 2.511 -5.396 2.299 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.527 -3.483 0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.868 -3.881 1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.701 -2.477 1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 51 4.431 -3.830 2.305 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.607 -2.823 3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.126 -4.473 3.936 1.00 0.00 H new ATOM 893 N THR A 52 2.409 -5.185 7.230 1.00 0.00 N ATOM 894 CA THR A 52 2.146 -4.825 8.657 1.00 0.00 C ATOM 895 C THR A 52 1.120 -3.694 8.765 1.00 0.00 C ATOM 896 O THR A 52 1.170 -2.740 8.016 1.00 0.00 O ATOM 897 CB THR A 52 3.445 -4.375 9.313 1.00 0.00 C ATOM 898 OG1 THR A 52 4.162 -3.538 8.417 1.00 0.00 O ATOM 899 CG2 THR A 52 4.293 -5.596 9.666 1.00 0.00 C ATOM 0 H THR A 52 3.329 -5.591 7.056 1.00 0.00 H new ATOM 0 HA THR A 52 1.748 -5.706 9.160 1.00 0.00 H new ATOM 0 HB THR A 52 3.218 -3.821 10.224 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.374 -4.038 7.601 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.222 -5.271 10.135 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.742 -6.234 10.356 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.521 -6.155 8.759 1.00 0.00 H new ATOM 907 N PRO A 53 0.224 -3.843 9.709 1.00 0.00 N ATOM 908 CA PRO A 53 -0.815 -2.808 9.897 1.00 0.00 C ATOM 909 C PRO A 53 -0.282 -1.415 9.567 1.00 0.00 C ATOM 910 O PRO A 53 -0.538 -0.882 8.505 1.00 0.00 O ATOM 911 CB PRO A 53 -1.229 -2.885 11.368 1.00 0.00 C ATOM 912 CG PRO A 53 -0.463 -4.059 12.001 1.00 0.00 C ATOM 913 CD PRO A 53 0.439 -4.667 10.920 1.00 0.00 C ATOM 0 HA PRO A 53 -1.659 -2.983 9.229 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -0.995 -1.953 11.882 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.305 -3.036 11.456 1.00 0.00 H new ATOM 0 HG2 PRO A 53 0.133 -3.715 12.847 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.158 -4.807 12.384 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.485 -4.647 11.226 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.180 -5.710 10.735 1.00 0.00 H new ATOM 921 N THR A 54 0.440 -0.808 10.467 1.00 0.00 N ATOM 922 CA THR A 54 0.957 0.550 10.191 1.00 0.00 C ATOM 923 C THR A 54 1.372 0.651 8.722 1.00 0.00 C ATOM 924 O THR A 54 0.866 1.477 7.989 1.00 0.00 O ATOM 925 CB THR A 54 2.148 0.847 11.098 1.00 0.00 C ATOM 926 OG1 THR A 54 1.698 0.973 12.440 1.00 0.00 O ATOM 927 CG2 THR A 54 2.793 2.151 10.653 1.00 0.00 C ATOM 0 H THR A 54 0.691 -1.196 11.376 1.00 0.00 H new ATOM 0 HA THR A 54 0.175 1.282 10.391 1.00 0.00 H new ATOM 0 HB THR A 54 2.874 0.037 11.036 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.461 1.162 13.025 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.646 2.373 11.295 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.131 2.056 9.621 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.065 2.960 10.724 1.00 0.00 H new ATOM 935 N GLN A 55 2.276 -0.183 8.275 1.00 0.00 N ATOM 936 CA GLN A 55 2.688 -0.111 6.848 1.00 0.00 C ATOM 937 C GLN A 55 1.437 0.061 5.991 1.00 0.00 C ATOM 938 O GLN A 55 1.389 0.894 5.107 1.00 0.00 O ATOM 939 CB GLN A 55 3.422 -1.391 6.446 1.00 0.00 C ATOM 940 CG GLN A 55 4.916 -1.240 6.743 1.00 0.00 C ATOM 941 CD GLN A 55 5.688 -2.374 6.067 1.00 0.00 C ATOM 942 OE1 GLN A 55 5.134 -3.418 5.788 1.00 0.00 O ATOM 943 NE2 GLN A 55 6.953 -2.211 5.790 1.00 0.00 N ATOM 0 H GLN A 55 2.740 -0.901 8.831 1.00 0.00 H new ATOM 0 HA GLN A 55 3.362 0.733 6.700 1.00 0.00 H new ATOM 0 HB2 GLN A 55 3.016 -2.242 6.993 1.00 0.00 H new ATOM 0 HB3 GLN A 55 3.270 -1.592 5.385 1.00 0.00 H new ATOM 0 HG2 GLN A 55 5.274 -0.276 6.381 1.00 0.00 H new ATOM 0 HG3 GLN A 55 5.087 -1.260 7.819 1.00 0.00 H new ATOM 0 HE21 GLN A 55 7.418 -1.334 6.025 1.00 0.00 H new ATOM 0 HE22 GLN A 55 7.477 -2.961 5.339 1.00 0.00 H new ATOM 952 N VAL A 56 0.411 -0.703 6.258 1.00 0.00 N ATOM 953 CA VAL A 56 -0.838 -0.554 5.467 1.00 0.00 C ATOM 954 C VAL A 56 -1.244 0.913 5.494 1.00 0.00 C ATOM 955 O VAL A 56 -1.529 1.518 4.483 1.00 0.00 O ATOM 956 CB VAL A 56 -1.969 -1.379 6.093 1.00 0.00 C ATOM 957 CG1 VAL A 56 -3.104 -1.501 5.096 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.483 -2.780 6.448 1.00 0.00 C ATOM 0 H VAL A 56 0.386 -1.418 6.985 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.664 -0.900 4.448 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.304 -0.877 7.000 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.912 -2.087 5.534 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.473 -0.507 4.841 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.745 -1.997 4.194 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.301 -3.348 6.891 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -1.137 -3.285 5.546 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.662 -2.710 7.162 1.00 0.00 H new ATOM 968 N LYS A 57 -1.269 1.478 6.663 1.00 0.00 N ATOM 969 CA LYS A 57 -1.655 2.900 6.815 1.00 0.00 C ATOM 970 C LYS A 57 -0.640 3.785 6.097 1.00 0.00 C ATOM 971 O LYS A 57 -0.998 4.663 5.337 1.00 0.00 O ATOM 972 CB LYS A 57 -1.681 3.206 8.306 1.00 0.00 C ATOM 973 CG LYS A 57 -1.740 4.709 8.562 1.00 0.00 C ATOM 974 CD LYS A 57 -2.093 4.947 10.035 1.00 0.00 C ATOM 975 CE LYS A 57 -1.458 3.854 10.908 1.00 0.00 C ATOM 976 NZ LYS A 57 -1.615 4.214 12.346 1.00 0.00 N ATOM 0 H LYS A 57 -1.034 1.004 7.535 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.634 3.093 6.377 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.544 2.723 8.764 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.793 2.789 8.781 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.781 5.170 8.325 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.485 5.173 7.916 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.737 5.928 10.349 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.175 4.944 10.164 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.932 2.893 10.709 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.402 3.745 10.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.185 3.475 12.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.143 5.122 12.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.626 4.297 12.575 1.00 0.00 H new ATOM 990 N ILE A 58 0.624 3.558 6.320 1.00 0.00 N ATOM 991 CA ILE A 58 1.647 4.388 5.632 1.00 0.00 C ATOM 992 C ILE A 58 1.433 4.286 4.116 1.00 0.00 C ATOM 993 O ILE A 58 1.784 5.179 3.370 1.00 0.00 O ATOM 994 CB ILE A 58 3.051 3.897 6.000 1.00 0.00 C ATOM 995 CG1 ILE A 58 3.124 3.590 7.502 1.00 0.00 C ATOM 996 CG2 ILE A 58 4.076 4.980 5.655 1.00 0.00 C ATOM 997 CD1 ILE A 58 2.351 4.646 8.301 1.00 0.00 C ATOM 0 H ILE A 58 0.990 2.839 6.944 1.00 0.00 H new ATOM 0 HA ILE A 58 1.550 5.427 5.945 1.00 0.00 H new ATOM 0 HB ILE A 58 3.269 2.989 5.438 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.710 2.601 7.698 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.165 3.570 7.825 1.00 0.00 H new ATOM 0 HG21 ILE A 58 5.075 4.632 5.916 1.00 0.00 H new ATOM 0 HG22 ILE A 58 4.034 5.194 4.587 1.00 0.00 H new ATOM 0 HG23 ILE A 58 3.850 5.887 6.216 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.412 4.414 9.364 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.784 5.629 8.118 1.00 0.00 H new ATOM 0 HD13 ILE A 58 1.307 4.646 7.989 1.00 0.00 H new ATOM 1009 N TRP A 59 0.841 3.211 3.654 1.00 0.00 N ATOM 1010 CA TRP A 59 0.590 3.069 2.189 1.00 0.00 C ATOM 1011 C TRP A 59 -0.585 3.971 1.795 1.00 0.00 C ATOM 1012 O TRP A 59 -0.511 4.728 0.847 1.00 0.00 O ATOM 1013 CB TRP A 59 0.239 1.615 1.862 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.338 1.551 0.485 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.384 1.488 -0.658 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.740 1.548 0.084 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.485 1.447 -1.733 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.804 1.482 -1.327 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -2.948 1.595 0.801 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -3.024 1.464 -2.003 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -4.179 1.577 0.124 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -4.218 1.512 -1.275 1.00 0.00 C ATOM 0 H TRP A 59 0.523 2.430 4.227 1.00 0.00 H new ATOM 0 HA TRP A 59 1.485 3.357 1.637 1.00 0.00 H new ATOM 0 HB2 TRP A 59 1.129 0.989 1.927 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.476 1.228 2.588 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.462 1.472 -0.720 1.00 0.00 H new ATOM 0 HE1 TRP A 59 -0.188 1.397 -2.707 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -2.930 1.645 1.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -3.047 1.413 -3.082 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -5.101 1.613 0.685 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -5.167 1.499 -1.790 1.00 0.00 H new ATOM 1033 N PHE A 60 -1.671 3.894 2.521 1.00 0.00 N ATOM 1034 CA PHE A 60 -2.854 4.744 2.198 1.00 0.00 C ATOM 1035 C PHE A 60 -2.391 6.173 1.911 1.00 0.00 C ATOM 1036 O PHE A 60 -2.674 6.730 0.870 1.00 0.00 O ATOM 1037 CB PHE A 60 -3.818 4.756 3.390 1.00 0.00 C ATOM 1038 CG PHE A 60 -4.849 3.661 3.230 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.530 2.346 3.585 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.124 3.960 2.732 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.481 1.329 3.443 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.076 2.942 2.590 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.754 1.627 2.945 1.00 0.00 C ATOM 0 H PHE A 60 -1.789 3.277 3.325 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.361 4.339 1.322 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.264 4.613 4.318 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -4.312 5.725 3.459 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.548 2.115 3.970 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.373 4.975 2.458 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -5.232 0.315 3.718 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.059 3.172 2.206 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.488 0.843 2.835 1.00 0.00 H new ATOM 1053 N GLN A 61 -1.680 6.772 2.828 1.00 0.00 N ATOM 1054 CA GLN A 61 -1.199 8.165 2.607 1.00 0.00 C ATOM 1055 C GLN A 61 -0.848 8.352 1.131 1.00 0.00 C ATOM 1056 O GLN A 61 -1.262 9.303 0.500 1.00 0.00 O ATOM 1057 CB GLN A 61 0.043 8.419 3.465 1.00 0.00 C ATOM 1058 CG GLN A 61 0.352 9.918 3.485 1.00 0.00 C ATOM 1059 CD GLN A 61 0.035 10.485 4.870 1.00 0.00 C ATOM 1060 OE1 GLN A 61 0.707 10.177 5.833 1.00 0.00 O ATOM 1061 NE2 GLN A 61 -0.967 11.309 5.012 1.00 0.00 N ATOM 0 H GLN A 61 -1.412 6.357 3.720 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.982 8.870 2.887 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.123 8.058 4.480 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.893 7.867 3.065 1.00 0.00 H new ATOM 0 HG2 GLN A 61 1.401 10.087 3.242 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -0.238 10.432 2.726 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -1.532 11.569 4.204 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -1.185 11.693 5.931 1.00 0.00 H new ATOM 1070 N ASN A 62 -0.090 7.447 0.574 1.00 0.00 N ATOM 1071 CA ASN A 62 0.282 7.572 -0.862 1.00 0.00 C ATOM 1072 C ASN A 62 -0.987 7.614 -1.713 1.00 0.00 C ATOM 1073 O ASN A 62 -1.070 8.335 -2.686 1.00 0.00 O ATOM 1074 CB ASN A 62 1.131 6.368 -1.274 1.00 0.00 C ATOM 1075 CG ASN A 62 1.668 6.579 -2.689 1.00 0.00 C ATOM 1076 OD1 ASN A 62 2.090 7.664 -3.037 1.00 0.00 O ATOM 1077 ND2 ASN A 62 1.671 5.578 -3.528 1.00 0.00 N ATOM 0 H ASN A 62 0.287 6.628 1.051 1.00 0.00 H new ATOM 0 HA ASN A 62 0.853 8.488 -1.013 1.00 0.00 H new ATOM 0 HB2 ASN A 62 1.958 6.238 -0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 62 0.533 5.458 -1.233 1.00 0.00 H new ATOM 0 HD21 ASN A 62 2.028 5.707 -4.475 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.317 4.667 -3.236 1.00 0.00 H new ATOM 1084 N HIS A 63 -1.979 6.845 -1.353 1.00 0.00 N ATOM 1085 CA HIS A 63 -3.242 6.842 -2.142 1.00 0.00 C ATOM 1086 C HIS A 63 -4.152 7.970 -1.654 1.00 0.00 C ATOM 1087 O HIS A 63 -4.653 8.754 -2.435 1.00 0.00 O ATOM 1088 CB HIS A 63 -3.952 5.499 -1.965 1.00 0.00 C ATOM 1089 CG HIS A 63 -3.513 4.556 -3.050 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -4.418 3.898 -3.869 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -2.269 4.149 -3.462 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -3.710 3.137 -4.725 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -2.396 3.253 -4.520 1.00 0.00 N ATOM 0 H HIS A 63 -1.968 6.220 -0.547 1.00 0.00 H new ATOM 0 HA HIS A 63 -3.011 6.993 -3.196 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.720 5.079 -0.987 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -5.032 5.638 -2.004 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -1.334 4.474 -3.031 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -4.151 2.509 -5.485 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -1.646 2.786 -5.029 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.368 8.059 -0.367 1.00 0.00 N ATOM 1102 CA ARG A 64 -5.244 9.137 0.176 1.00 0.00 C ATOM 1103 C ARG A 64 -5.092 10.394 -0.683 1.00 0.00 C ATOM 1104 O ARG A 64 -6.059 11.025 -1.052 1.00 0.00 O ATOM 1105 CB ARG A 64 -4.832 9.450 1.617 1.00 0.00 C ATOM 1106 CG ARG A 64 -6.070 9.805 2.445 1.00 0.00 C ATOM 1107 CD ARG A 64 -6.608 11.168 2.005 1.00 0.00 C ATOM 1108 NE ARG A 64 -6.801 12.045 3.200 1.00 0.00 N ATOM 1109 CZ ARG A 64 -7.343 11.576 4.294 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -7.797 10.353 4.331 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -7.450 12.339 5.346 1.00 0.00 N ATOM 0 H ARG A 64 -3.974 7.429 0.332 1.00 0.00 H new ATOM 0 HA ARG A 64 -6.283 8.807 0.159 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -4.325 8.590 2.055 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -4.124 10.279 1.631 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -6.837 9.041 2.317 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -5.817 9.828 3.505 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -5.913 11.636 1.307 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.554 11.043 1.477 1.00 0.00 H new ATOM 0 HE ARG A 64 -6.506 13.021 3.162 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -7.730 9.759 3.505 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -8.219 9.991 5.186 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -7.111 13.301 5.315 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -7.873 11.974 6.200 1.00 0.00 H new ATOM 1125 N TYR A 65 -3.878 10.761 -0.991 1.00 0.00 N ATOM 1126 CA TYR A 65 -3.644 11.982 -1.822 1.00 0.00 C ATOM 1127 C TYR A 65 -4.045 11.733 -3.284 1.00 0.00 C ATOM 1128 O TYR A 65 -4.703 12.552 -3.895 1.00 0.00 O ATOM 1129 CB TYR A 65 -2.159 12.349 -1.763 1.00 0.00 C ATOM 1130 CG TYR A 65 -2.005 13.849 -1.813 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -2.496 14.636 -0.765 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -1.371 14.452 -2.906 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -2.353 16.028 -0.810 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -1.229 15.844 -2.951 1.00 0.00 C ATOM 1135 CZ TYR A 65 -1.719 16.632 -1.903 1.00 0.00 C ATOM 1136 OH TYR A 65 -1.579 18.004 -1.948 1.00 0.00 O ATOM 0 H TYR A 65 -3.033 10.267 -0.703 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.253 12.796 -1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.714 11.958 -0.848 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.628 11.891 -2.597 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -2.985 14.170 0.078 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -0.992 13.844 -3.714 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -2.732 16.636 -0.002 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -0.741 16.310 -3.794 1.00 0.00 H new ATOM 0 HH TYR A 65 -1.116 18.259 -2.773 1.00 0.00 H new ATOM 1146 N LYS A 66 -3.646 10.632 -3.865 1.00 0.00 N ATOM 1147 CA LYS A 66 -4.007 10.375 -5.288 1.00 0.00 C ATOM 1148 C LYS A 66 -5.447 9.867 -5.382 1.00 0.00 C ATOM 1149 O LYS A 66 -6.202 10.292 -6.234 1.00 0.00 O ATOM 1150 CB LYS A 66 -3.054 9.336 -5.881 1.00 0.00 C ATOM 1151 CG LYS A 66 -1.612 9.836 -5.765 1.00 0.00 C ATOM 1152 CD LYS A 66 -0.663 8.815 -6.394 1.00 0.00 C ATOM 1153 CE LYS A 66 0.609 8.716 -5.551 1.00 0.00 C ATOM 1154 NZ LYS A 66 1.678 8.039 -6.340 1.00 0.00 N ATOM 0 H LYS A 66 -3.089 9.904 -3.418 1.00 0.00 H new ATOM 0 HA LYS A 66 -3.923 11.306 -5.849 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -3.164 8.386 -5.357 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -3.303 9.154 -6.926 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -1.509 10.799 -6.265 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -1.353 9.991 -4.718 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -1.148 7.841 -6.455 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -0.415 9.112 -7.413 1.00 0.00 H new ATOM 0 HE2 LYS A 66 0.938 9.711 -5.252 1.00 0.00 H new ATOM 0 HE3 LYS A 66 0.409 8.158 -4.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 2.543 7.972 -5.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 1.362 7.084 -6.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 1.875 8.589 -7.201 1.00 0.00 H new ATOM 1168 N THR A 67 -5.844 8.966 -4.521 1.00 0.00 N ATOM 1169 CA THR A 67 -7.244 8.461 -4.587 1.00 0.00 C ATOM 1170 C THR A 67 -8.168 9.651 -4.836 1.00 0.00 C ATOM 1171 O THR A 67 -9.310 9.501 -5.222 1.00 0.00 O ATOM 1172 CB THR A 67 -7.618 7.784 -3.265 1.00 0.00 C ATOM 1173 OG1 THR A 67 -6.804 8.300 -2.221 1.00 0.00 O ATOM 1174 CG2 THR A 67 -7.403 6.274 -3.384 1.00 0.00 C ATOM 0 H THR A 67 -5.266 8.563 -3.784 1.00 0.00 H new ATOM 0 HA THR A 67 -7.342 7.731 -5.391 1.00 0.00 H new ATOM 0 HB THR A 67 -8.666 7.983 -3.039 1.00 0.00 H new ATOM 0 HG1 THR A 67 -6.080 8.837 -2.606 1.00 0.00 H new ATOM 0 HG21 THR A 67 -7.669 5.793 -2.443 1.00 0.00 H new ATOM 0 HG22 THR A 67 -8.030 5.879 -4.183 1.00 0.00 H new ATOM 0 HG23 THR A 67 -6.356 6.072 -3.611 1.00 0.00 H new