USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=13 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 20 THR OG1 : rot 175:sc= -3.73! USER MOD Set 1.2: A 23 GLN : amide:sc= -7.08! C(o=-11!,f=-23!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.43 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.297 K(o=-0.3,f=-1.3) USER MOD Single : A 34 GLN : amide:sc= -13.9! C(o=-14!,f=-9.3!) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.412 USER MOD Single : A 38 SER OG : rot 180:sc= -0.706 USER MOD Single : A 44 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 72:sc= -6.97! USER MOD Single : A 47 SER OG : rot -98:sc= -0.933! USER MOD Single : A 52 THR OG1 : rot -151:sc= -2.48 USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.1) USER MOD Single : A 57 LYS NZ :NH3+ 133:sc= -5.59! (180deg=-6.73!) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= -1.59! C(o=-1.6!,f=-3.3!) USER MOD Single : A 63 HIS : no HD1:sc= -2.29 X(o=-2.3,f=-2.4) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 147:sc= -0.112 (180deg=-0.687) USER MOD Single : A 67 THR OG1 : rot 42:sc= -2.83! USER MOD ----------------------------------------------------------------- ATOM 305 N PHE A 19 5.674 -2.591 -4.083 1.00 0.00 N ATOM 306 CA PHE A 19 4.797 -3.629 -3.472 1.00 0.00 C ATOM 307 C PHE A 19 4.335 -4.598 -4.560 1.00 0.00 C ATOM 308 O PHE A 19 3.994 -4.194 -5.654 1.00 0.00 O ATOM 309 CB PHE A 19 3.563 -2.964 -2.855 1.00 0.00 C ATOM 310 CG PHE A 19 3.952 -2.116 -1.668 1.00 0.00 C ATOM 311 CD1 PHE A 19 4.695 -2.668 -0.616 1.00 0.00 C ATOM 312 CD2 PHE A 19 3.556 -0.774 -1.618 1.00 0.00 C ATOM 313 CE1 PHE A 19 5.042 -1.875 0.484 1.00 0.00 C ATOM 314 CE2 PHE A 19 3.903 0.017 -0.517 1.00 0.00 C ATOM 315 CZ PHE A 19 4.647 -0.533 0.534 1.00 0.00 C ATOM 0 HA PHE A 19 5.354 -4.162 -2.701 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.065 -2.346 -3.602 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.849 -3.727 -2.545 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.999 -3.704 -0.654 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.983 -0.349 -2.429 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.615 -2.299 1.295 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.597 1.052 -0.478 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.916 0.078 1.383 1.00 0.00 H new ATOM 325 N THR A 20 4.303 -5.871 -4.273 1.00 0.00 N ATOM 326 CA THR A 20 3.838 -6.838 -5.305 1.00 0.00 C ATOM 327 C THR A 20 2.595 -6.236 -5.992 1.00 0.00 C ATOM 328 O THR A 20 1.643 -5.908 -5.311 1.00 0.00 O ATOM 329 CB THR A 20 3.445 -8.153 -4.626 1.00 0.00 C ATOM 330 OG1 THR A 20 2.388 -7.913 -3.712 1.00 0.00 O ATOM 331 CG2 THR A 20 4.652 -8.726 -3.881 1.00 0.00 C ATOM 0 H THR A 20 4.576 -6.279 -3.379 1.00 0.00 H new ATOM 0 HA THR A 20 4.627 -7.028 -6.032 1.00 0.00 H new ATOM 0 HB THR A 20 3.116 -8.869 -5.380 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.081 -8.764 -3.337 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.371 -9.662 -3.398 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.461 -8.911 -4.587 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.985 -8.014 -3.126 1.00 0.00 H new ATOM 339 N LYS A 21 2.550 -6.072 -7.306 1.00 0.00 N ATOM 340 CA LYS A 21 1.315 -5.495 -7.900 1.00 0.00 C ATOM 341 C LYS A 21 0.135 -6.161 -7.209 1.00 0.00 C ATOM 342 O LYS A 21 -0.974 -5.671 -7.220 1.00 0.00 O ATOM 343 CB LYS A 21 1.272 -5.773 -9.405 1.00 0.00 C ATOM 344 CG LYS A 21 1.699 -7.217 -9.672 1.00 0.00 C ATOM 345 CD LYS A 21 1.468 -7.554 -11.146 1.00 0.00 C ATOM 346 CE LYS A 21 -0.030 -7.736 -11.403 1.00 0.00 C ATOM 347 NZ LYS A 21 -0.464 -6.800 -12.478 1.00 0.00 N ATOM 0 H LYS A 21 3.295 -6.308 -7.962 1.00 0.00 H new ATOM 0 HA LYS A 21 1.286 -4.414 -7.761 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.265 -5.604 -9.788 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.933 -5.084 -9.931 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.751 -7.349 -9.418 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.131 -7.898 -9.039 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.861 -6.757 -11.777 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.006 -8.465 -11.410 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.238 -8.765 -11.696 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.593 -7.545 -10.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.482 -6.922 -12.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.279 -5.821 -12.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.065 -7.003 -13.350 1.00 0.00 H new ATOM 361 N ALA A 22 0.401 -7.271 -6.573 1.00 0.00 N ATOM 362 CA ALA A 22 -0.650 -8.003 -5.822 1.00 0.00 C ATOM 363 C ALA A 22 -0.944 -7.226 -4.539 1.00 0.00 C ATOM 364 O ALA A 22 -2.006 -6.664 -4.367 1.00 0.00 O ATOM 365 CB ALA A 22 -0.107 -9.386 -5.467 1.00 0.00 C ATOM 0 H ALA A 22 1.323 -7.707 -6.544 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.560 -8.103 -6.413 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.863 -9.943 -4.914 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.144 -9.924 -6.381 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.787 -9.279 -4.852 1.00 0.00 H new ATOM 371 N GLN A 23 0.011 -7.163 -3.647 1.00 0.00 N ATOM 372 CA GLN A 23 -0.191 -6.385 -2.394 1.00 0.00 C ATOM 373 C GLN A 23 -0.999 -5.151 -2.747 1.00 0.00 C ATOM 374 O GLN A 23 -2.210 -5.123 -2.639 1.00 0.00 O ATOM 375 CB GLN A 23 1.165 -5.918 -1.886 1.00 0.00 C ATOM 376 CG GLN A 23 1.912 -7.081 -1.230 1.00 0.00 C ATOM 377 CD GLN A 23 3.417 -6.907 -1.444 1.00 0.00 C ATOM 378 OE1 GLN A 23 3.848 -5.946 -2.049 1.00 0.00 O ATOM 379 NE2 GLN A 23 4.240 -7.801 -0.970 1.00 0.00 N ATOM 0 H GLN A 23 0.920 -7.617 -3.734 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.693 -6.993 -1.641 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.753 -5.518 -2.712 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.034 -5.109 -1.167 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.687 -7.116 -0.164 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.580 -8.027 -1.657 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.879 -8.608 -0.462 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.245 -7.693 -1.107 1.00 0.00 H new ATOM 388 N THR A 24 -0.313 -4.143 -3.203 1.00 0.00 N ATOM 389 CA THR A 24 -0.976 -2.890 -3.623 1.00 0.00 C ATOM 390 C THR A 24 -2.381 -3.220 -4.123 1.00 0.00 C ATOM 391 O THR A 24 -3.344 -2.588 -3.742 1.00 0.00 O ATOM 392 CB THR A 24 -0.143 -2.288 -4.745 1.00 0.00 C ATOM 393 OG1 THR A 24 1.067 -1.781 -4.205 1.00 0.00 O ATOM 394 CG2 THR A 24 -0.905 -1.154 -5.428 1.00 0.00 C ATOM 0 H THR A 24 0.702 -4.140 -3.303 1.00 0.00 H new ATOM 0 HA THR A 24 -1.056 -2.183 -2.797 1.00 0.00 H new ATOM 0 HB THR A 24 0.070 -3.062 -5.482 1.00 0.00 H new ATOM 0 HG1 THR A 24 1.609 -1.393 -4.924 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.294 -0.735 -6.228 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.835 -1.540 -5.846 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.131 -0.376 -4.699 1.00 0.00 H new ATOM 402 N TYR A 25 -2.516 -4.226 -4.953 1.00 0.00 N ATOM 403 CA TYR A 25 -3.872 -4.592 -5.437 1.00 0.00 C ATOM 404 C TYR A 25 -4.705 -4.968 -4.213 1.00 0.00 C ATOM 405 O TYR A 25 -5.498 -4.187 -3.727 1.00 0.00 O ATOM 406 CB TYR A 25 -3.775 -5.774 -6.416 1.00 0.00 C ATOM 407 CG TYR A 25 -4.799 -6.756 -6.160 1.00 0.00 C ATOM 408 CD1 TYR A 25 -6.082 -6.504 -6.563 1.00 0.00 C ATOM 409 CD2 TYR A 25 -4.441 -7.942 -5.579 1.00 0.00 C ATOM 410 CE1 TYR A 25 -7.041 -7.458 -6.382 1.00 0.00 C ATOM 411 CE2 TYR A 25 -5.388 -8.906 -5.382 1.00 0.00 C ATOM 412 CZ TYR A 25 -6.710 -8.681 -5.784 1.00 0.00 C ATOM 413 OH TYR A 25 -7.673 -9.651 -5.597 1.00 0.00 O ATOM 0 H TYR A 25 -1.752 -4.800 -5.310 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.337 -3.761 -5.967 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.867 -5.409 -7.439 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.793 -6.239 -6.330 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.334 -5.558 -7.020 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.418 -8.114 -5.279 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.056 -7.270 -6.700 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.117 -9.842 -4.916 1.00 0.00 H new ATOM 0 HH TYR A 25 -7.269 -10.435 -5.170 1.00 0.00 H new ATOM 423 N GLU A 26 -4.500 -6.142 -3.682 1.00 0.00 N ATOM 424 CA GLU A 26 -5.248 -6.532 -2.460 1.00 0.00 C ATOM 425 C GLU A 26 -5.274 -5.318 -1.544 1.00 0.00 C ATOM 426 O GLU A 26 -6.310 -4.814 -1.162 1.00 0.00 O ATOM 427 CB GLU A 26 -4.497 -7.655 -1.746 1.00 0.00 C ATOM 428 CG GLU A 26 -5.294 -8.954 -1.829 1.00 0.00 C ATOM 429 CD GLU A 26 -6.670 -8.750 -1.192 1.00 0.00 C ATOM 430 OE1 GLU A 26 -6.718 -8.511 0.003 1.00 0.00 O ATOM 431 OE2 GLU A 26 -7.651 -8.835 -1.911 1.00 0.00 O ATOM 0 H GLU A 26 -3.851 -6.842 -4.041 1.00 0.00 H new ATOM 0 HA GLU A 26 -6.254 -6.867 -2.713 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.515 -7.792 -2.199 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.332 -7.387 -0.703 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -5.405 -9.259 -2.870 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.760 -9.754 -1.317 1.00 0.00 H new ATOM 438 N LEU A 27 -4.112 -4.849 -1.203 1.00 0.00 N ATOM 439 CA LEU A 27 -3.995 -3.674 -0.332 1.00 0.00 C ATOM 440 C LEU A 27 -4.916 -2.568 -0.854 1.00 0.00 C ATOM 441 O LEU A 27 -5.503 -1.826 -0.091 1.00 0.00 O ATOM 442 CB LEU A 27 -2.533 -3.256 -0.353 1.00 0.00 C ATOM 443 CG LEU A 27 -2.366 -1.818 0.139 1.00 0.00 C ATOM 444 CD1 LEU A 27 -2.683 -1.748 1.635 1.00 0.00 C ATOM 445 CD2 LEU A 27 -0.920 -1.383 -0.108 1.00 0.00 C ATOM 0 H LEU A 27 -3.222 -5.247 -1.503 1.00 0.00 H new ATOM 0 HA LEU A 27 -4.298 -3.886 0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.950 -3.929 0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.140 -3.345 -1.366 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.047 -1.157 -0.396 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.564 -0.723 1.985 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.710 -2.072 1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.002 -2.400 2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.784 -0.358 0.238 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.244 -2.042 0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.701 -1.438 -1.174 1.00 0.00 H new ATOM 457 N GLU A 28 -5.071 -2.468 -2.147 1.00 0.00 N ATOM 458 CA GLU A 28 -5.978 -1.435 -2.706 1.00 0.00 C ATOM 459 C GLU A 28 -7.416 -1.918 -2.529 1.00 0.00 C ATOM 460 O GLU A 28 -8.318 -1.147 -2.263 1.00 0.00 O ATOM 461 CB GLU A 28 -5.684 -1.246 -4.193 1.00 0.00 C ATOM 462 CG GLU A 28 -4.653 -0.131 -4.374 1.00 0.00 C ATOM 463 CD GLU A 28 -4.444 0.130 -5.866 1.00 0.00 C ATOM 464 OE1 GLU A 28 -5.357 0.649 -6.489 1.00 0.00 O ATOM 465 OE2 GLU A 28 -3.377 -0.193 -6.361 1.00 0.00 O ATOM 0 H GLU A 28 -4.607 -3.059 -2.837 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.831 -0.485 -2.192 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.308 -2.175 -4.621 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.601 -0.997 -4.727 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -4.994 0.778 -3.879 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.709 -0.414 -3.907 1.00 0.00 H new ATOM 472 N ARG A 29 -7.627 -3.198 -2.667 1.00 0.00 N ATOM 473 CA ARG A 29 -8.995 -3.758 -2.499 1.00 0.00 C ATOM 474 C ARG A 29 -9.518 -3.390 -1.110 1.00 0.00 C ATOM 475 O ARG A 29 -10.701 -3.194 -0.914 1.00 0.00 O ATOM 476 CB ARG A 29 -8.936 -5.282 -2.644 1.00 0.00 C ATOM 477 CG ARG A 29 -9.132 -5.671 -4.111 1.00 0.00 C ATOM 478 CD ARG A 29 -10.541 -6.229 -4.305 1.00 0.00 C ATOM 479 NE ARG A 29 -11.538 -5.168 -3.996 1.00 0.00 N ATOM 480 CZ ARG A 29 -12.784 -5.321 -4.348 1.00 0.00 C ATOM 481 NH1 ARG A 29 -13.159 -6.416 -4.951 1.00 0.00 N ATOM 482 NH2 ARG A 29 -13.655 -4.385 -4.093 1.00 0.00 N ATOM 0 H ARG A 29 -6.905 -3.883 -2.890 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.662 -3.349 -3.258 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.976 -5.654 -2.285 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.708 -5.745 -2.029 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.982 -4.802 -4.752 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.391 -6.415 -4.403 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.669 -6.576 -5.330 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -10.696 -7.090 -3.655 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.246 -4.321 -3.509 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.478 -7.150 -5.146 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.133 -6.538 -5.227 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.362 -3.532 -3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.629 -4.506 -4.369 1.00 0.00 H new ATOM 496 N ARG A 30 -8.643 -3.286 -0.144 1.00 0.00 N ATOM 497 CA ARG A 30 -9.096 -2.920 1.228 1.00 0.00 C ATOM 498 C ARG A 30 -9.792 -1.558 1.165 1.00 0.00 C ATOM 499 O ARG A 30 -10.838 -1.352 1.749 1.00 0.00 O ATOM 500 CB ARG A 30 -7.881 -2.824 2.166 1.00 0.00 C ATOM 501 CG ARG A 30 -8.139 -3.565 3.491 1.00 0.00 C ATOM 502 CD ARG A 30 -9.597 -3.398 3.929 1.00 0.00 C ATOM 503 NE ARG A 30 -10.367 -4.615 3.542 1.00 0.00 N ATOM 504 CZ ARG A 30 -11.544 -4.839 4.055 1.00 0.00 C ATOM 505 NH1 ARG A 30 -12.058 -3.994 4.907 1.00 0.00 N ATOM 506 NH2 ARG A 30 -12.210 -5.909 3.716 1.00 0.00 N ATOM 0 H ARG A 30 -7.640 -3.438 -0.246 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.782 -3.678 1.605 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.005 -3.247 1.675 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.658 -1.777 2.370 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.909 -4.624 3.372 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.475 -3.179 4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.650 -3.247 5.007 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.031 -2.514 3.461 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.971 -5.275 2.873 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.538 -3.157 5.172 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.979 -4.171 5.308 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.809 -6.569 3.050 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.131 -6.085 4.117 1.00 0.00 H new ATOM 520 N PHE A 31 -9.212 -0.628 0.456 1.00 0.00 N ATOM 521 CA PHE A 31 -9.825 0.726 0.340 1.00 0.00 C ATOM 522 C PHE A 31 -11.266 0.591 -0.157 1.00 0.00 C ATOM 523 O PHE A 31 -12.169 1.224 0.351 1.00 0.00 O ATOM 524 CB PHE A 31 -9.015 1.562 -0.655 1.00 0.00 C ATOM 525 CG PHE A 31 -8.903 2.981 -0.154 1.00 0.00 C ATOM 526 CD1 PHE A 31 -10.013 3.613 0.418 1.00 0.00 C ATOM 527 CD2 PHE A 31 -7.687 3.666 -0.263 1.00 0.00 C ATOM 528 CE1 PHE A 31 -9.907 4.929 0.881 1.00 0.00 C ATOM 529 CE2 PHE A 31 -7.580 4.982 0.199 1.00 0.00 C ATOM 530 CZ PHE A 31 -8.691 5.615 0.771 1.00 0.00 C ATOM 0 H PHE A 31 -8.335 -0.749 -0.051 1.00 0.00 H new ATOM 0 HA PHE A 31 -9.823 1.215 1.314 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -8.022 1.132 -0.782 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -9.496 1.548 -1.633 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -10.951 3.085 0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.831 3.178 -0.704 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -10.763 5.416 1.323 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.641 5.510 0.115 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.610 6.631 1.127 1.00 0.00 H new ATOM 540 N ARG A 32 -11.486 -0.235 -1.144 1.00 0.00 N ATOM 541 CA ARG A 32 -12.869 -0.414 -1.670 1.00 0.00 C ATOM 542 C ARG A 32 -13.718 -1.130 -0.619 1.00 0.00 C ATOM 543 O ARG A 32 -14.859 -0.784 -0.388 1.00 0.00 O ATOM 544 CB ARG A 32 -12.823 -1.246 -2.949 1.00 0.00 C ATOM 545 CG ARG A 32 -12.264 -0.383 -4.088 1.00 0.00 C ATOM 546 CD ARG A 32 -10.746 -0.573 -4.218 1.00 0.00 C ATOM 547 NE ARG A 32 -10.411 -1.183 -5.543 1.00 0.00 N ATOM 548 CZ ARG A 32 -11.094 -2.193 -6.020 1.00 0.00 C ATOM 549 NH1 ARG A 32 -12.057 -2.729 -5.325 1.00 0.00 N ATOM 550 NH2 ARG A 32 -10.796 -2.679 -7.194 1.00 0.00 N ATOM 0 H ARG A 32 -10.769 -0.793 -1.608 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.308 0.559 -1.890 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.198 -2.127 -2.803 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.821 -1.602 -3.202 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.751 -0.650 -5.026 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.489 0.667 -3.900 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.242 0.388 -4.114 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.382 -1.212 -3.413 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.635 -0.804 -6.085 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.284 -2.362 -4.401 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.584 -3.516 -5.705 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -10.034 -2.272 -7.736 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.325 -3.466 -7.570 1.00 0.00 H new ATOM 564 N GLN A 33 -13.168 -2.124 0.025 1.00 0.00 N ATOM 565 CA GLN A 33 -13.941 -2.858 1.065 1.00 0.00 C ATOM 566 C GLN A 33 -14.096 -1.964 2.297 1.00 0.00 C ATOM 567 O GLN A 33 -15.021 -2.106 3.070 1.00 0.00 O ATOM 568 CB GLN A 33 -13.195 -4.137 1.451 1.00 0.00 C ATOM 569 CG GLN A 33 -13.329 -5.166 0.325 1.00 0.00 C ATOM 570 CD GLN A 33 -12.404 -6.352 0.603 1.00 0.00 C ATOM 571 OE1 GLN A 33 -11.233 -6.174 0.874 1.00 0.00 O ATOM 572 NE2 GLN A 33 -12.883 -7.565 0.544 1.00 0.00 N ATOM 0 H GLN A 33 -12.216 -2.459 -0.125 1.00 0.00 H new ATOM 0 HA GLN A 33 -14.924 -3.120 0.675 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.143 -3.916 1.633 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.601 -4.542 2.378 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.362 -5.507 0.251 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.074 -4.709 -0.631 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.866 -7.715 0.317 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -12.274 -8.363 0.725 1.00 0.00 H new ATOM 581 N GLN A 34 -13.193 -1.041 2.482 1.00 0.00 N ATOM 582 CA GLN A 34 -13.280 -0.133 3.657 1.00 0.00 C ATOM 583 C GLN A 34 -13.377 1.313 3.168 1.00 0.00 C ATOM 584 O GLN A 34 -13.847 1.585 2.080 1.00 0.00 O ATOM 585 CB GLN A 34 -12.020 -0.291 4.515 1.00 0.00 C ATOM 586 CG GLN A 34 -12.382 -0.183 5.998 1.00 0.00 C ATOM 587 CD GLN A 34 -13.341 -1.316 6.371 1.00 0.00 C ATOM 588 OE1 GLN A 34 -13.908 -1.319 7.444 1.00 0.00 O ATOM 589 NE2 GLN A 34 -13.548 -2.284 5.521 1.00 0.00 N ATOM 0 H GLN A 34 -12.396 -0.877 1.867 1.00 0.00 H new ATOM 0 HA GLN A 34 -14.160 -0.383 4.249 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -11.552 -1.255 4.315 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.292 0.477 4.253 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -11.481 -0.239 6.609 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -12.846 0.782 6.201 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -13.071 -2.281 4.619 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.186 -3.043 5.758 1.00 0.00 H new ATOM 598 N ARG A 35 -12.925 2.240 3.963 1.00 0.00 N ATOM 599 CA ARG A 35 -12.971 3.674 3.559 1.00 0.00 C ATOM 600 C ARG A 35 -11.879 4.428 4.313 1.00 0.00 C ATOM 601 O ARG A 35 -11.119 5.187 3.744 1.00 0.00 O ATOM 602 CB ARG A 35 -14.332 4.284 3.894 1.00 0.00 C ATOM 603 CG ARG A 35 -15.076 3.410 4.906 1.00 0.00 C ATOM 604 CD ARG A 35 -16.526 3.877 4.995 1.00 0.00 C ATOM 605 NE ARG A 35 -17.452 2.719 4.787 1.00 0.00 N ATOM 606 CZ ARG A 35 -17.293 1.896 3.783 1.00 0.00 C ATOM 607 NH1 ARG A 35 -16.381 2.127 2.878 1.00 0.00 N ATOM 608 NH2 ARG A 35 -18.070 0.855 3.670 1.00 0.00 N ATOM 0 H ARG A 35 -12.522 2.066 4.884 1.00 0.00 H new ATOM 0 HA ARG A 35 -12.814 3.749 2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -14.198 5.287 4.300 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -14.926 4.385 2.985 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -15.035 2.364 4.602 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -14.598 3.476 5.884 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -16.711 4.331 5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -16.716 4.644 4.244 1.00 0.00 H new ATOM 0 HE ARG A 35 -18.221 2.569 5.440 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -15.787 2.953 2.951 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -16.262 1.481 2.097 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -18.799 0.685 4.363 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -17.949 0.211 2.888 1.00 0.00 H new ATOM 622 N TYR A 36 -11.788 4.209 5.596 1.00 0.00 N ATOM 623 CA TYR A 36 -10.742 4.889 6.405 1.00 0.00 C ATOM 624 C TYR A 36 -10.068 3.852 7.304 1.00 0.00 C ATOM 625 O TYR A 36 -10.134 3.931 8.514 1.00 0.00 O ATOM 626 CB TYR A 36 -11.381 5.977 7.270 1.00 0.00 C ATOM 627 CG TYR A 36 -12.835 5.647 7.516 1.00 0.00 C ATOM 628 CD1 TYR A 36 -13.194 4.390 8.016 1.00 0.00 C ATOM 629 CD2 TYR A 36 -13.822 6.602 7.245 1.00 0.00 C ATOM 630 CE1 TYR A 36 -14.543 4.089 8.245 1.00 0.00 C ATOM 631 CE2 TYR A 36 -15.170 6.300 7.475 1.00 0.00 C ATOM 632 CZ TYR A 36 -15.530 5.043 7.974 1.00 0.00 C ATOM 633 OH TYR A 36 -16.859 4.746 8.200 1.00 0.00 O ATOM 0 H TYR A 36 -12.399 3.583 6.121 1.00 0.00 H new ATOM 0 HA TYR A 36 -10.006 5.348 5.746 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -10.851 6.058 8.219 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -11.297 6.944 6.775 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -12.432 3.653 8.225 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -13.544 7.571 6.859 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -14.821 3.120 8.631 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -15.932 7.037 7.267 1.00 0.00 H new ATOM 0 HH TYR A 36 -17.412 5.519 7.960 1.00 0.00 H new ATOM 643 N LEU A 37 -9.430 2.874 6.713 1.00 0.00 N ATOM 644 CA LEU A 37 -8.755 1.815 7.518 1.00 0.00 C ATOM 645 C LEU A 37 -8.287 2.396 8.849 1.00 0.00 C ATOM 646 O LEU A 37 -7.528 3.344 8.895 1.00 0.00 O ATOM 647 CB LEU A 37 -7.545 1.281 6.751 1.00 0.00 C ATOM 648 CG LEU A 37 -7.849 -0.117 6.201 1.00 0.00 C ATOM 649 CD1 LEU A 37 -9.053 -0.040 5.264 1.00 0.00 C ATOM 650 CD2 LEU A 37 -6.636 -0.637 5.420 1.00 0.00 C ATOM 0 H LEU A 37 -9.348 2.764 5.702 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.460 1.005 7.703 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -7.296 1.957 5.933 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -6.676 1.241 7.408 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.067 -0.792 7.028 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.272 -1.033 4.871 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -9.918 0.332 5.813 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.829 0.636 4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.854 -1.631 5.030 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.419 0.038 4.592 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.772 -0.688 6.082 1.00 0.00 H new ATOM 662 N SER A 38 -8.722 1.822 9.929 1.00 0.00 N ATOM 663 CA SER A 38 -8.300 2.315 11.255 1.00 0.00 C ATOM 664 C SER A 38 -7.202 1.401 11.764 1.00 0.00 C ATOM 665 O SER A 38 -6.352 0.958 11.024 1.00 0.00 O ATOM 666 CB SER A 38 -9.487 2.278 12.217 1.00 0.00 C ATOM 667 OG SER A 38 -9.928 0.935 12.367 1.00 0.00 O ATOM 0 H SER A 38 -9.358 1.025 9.947 1.00 0.00 H new ATOM 0 HA SER A 38 -7.939 3.341 11.184 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.199 2.688 13.185 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.298 2.899 11.836 1.00 0.00 H new ATOM 0 HG SER A 38 -10.688 0.907 12.985 1.00 0.00 H new ATOM 673 N ALA A 39 -7.224 1.108 13.014 1.00 0.00 N ATOM 674 CA ALA A 39 -6.191 0.208 13.584 1.00 0.00 C ATOM 675 C ALA A 39 -6.643 -1.255 13.438 1.00 0.00 C ATOM 676 O ALA A 39 -5.825 -2.152 13.389 1.00 0.00 O ATOM 677 CB ALA A 39 -5.977 0.559 15.058 1.00 0.00 C ATOM 0 H ALA A 39 -7.916 1.452 13.680 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.250 0.336 13.048 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.219 -0.099 15.482 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -5.646 1.594 15.141 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -6.913 0.432 15.602 1.00 0.00 H new ATOM 683 N PRO A 40 -7.944 -1.448 13.388 1.00 0.00 N ATOM 684 CA PRO A 40 -8.455 -2.832 13.267 1.00 0.00 C ATOM 685 C PRO A 40 -8.922 -3.228 11.855 1.00 0.00 C ATOM 686 O PRO A 40 -9.214 -4.383 11.616 1.00 0.00 O ATOM 687 CB PRO A 40 -9.613 -2.953 14.225 1.00 0.00 C ATOM 688 CG PRO A 40 -9.787 -1.591 14.826 1.00 0.00 C ATOM 689 CD PRO A 40 -8.561 -0.761 14.528 1.00 0.00 C ATOM 0 HA PRO A 40 -7.632 -3.509 13.494 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.518 -3.271 13.707 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.408 -3.697 14.995 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.676 -1.110 14.417 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.935 -1.671 15.903 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -8.824 0.267 14.281 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.887 -0.721 15.384 1.00 0.00 H new ATOM 697 N GLU A 41 -9.011 -2.323 10.912 1.00 0.00 N ATOM 698 CA GLU A 41 -9.472 -2.744 9.563 1.00 0.00 C ATOM 699 C GLU A 41 -8.270 -3.197 8.780 1.00 0.00 C ATOM 700 O GLU A 41 -8.321 -4.092 7.960 1.00 0.00 O ATOM 701 CB GLU A 41 -10.123 -1.564 8.839 1.00 0.00 C ATOM 702 CG GLU A 41 -11.640 -1.643 8.953 1.00 0.00 C ATOM 703 CD GLU A 41 -12.033 -2.170 10.335 1.00 0.00 C ATOM 704 OE1 GLU A 41 -11.453 -1.716 11.307 1.00 0.00 O ATOM 705 OE2 GLU A 41 -12.907 -3.020 10.397 1.00 0.00 O ATOM 0 H GLU A 41 -8.789 -1.333 11.018 1.00 0.00 H new ATOM 0 HA GLU A 41 -10.202 -3.548 9.655 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -9.768 -0.626 9.266 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.830 -1.567 7.789 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -12.077 -0.657 8.793 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.038 -2.298 8.178 1.00 0.00 H new ATOM 712 N ARG A 42 -7.194 -2.526 9.009 1.00 0.00 N ATOM 713 CA ARG A 42 -5.964 -2.819 8.277 1.00 0.00 C ATOM 714 C ARG A 42 -5.153 -3.926 8.968 1.00 0.00 C ATOM 715 O ARG A 42 -4.189 -4.431 8.427 1.00 0.00 O ATOM 716 CB ARG A 42 -5.243 -1.496 8.121 1.00 0.00 C ATOM 717 CG ARG A 42 -4.689 -0.978 9.432 1.00 0.00 C ATOM 718 CD ARG A 42 -3.176 -0.902 9.375 1.00 0.00 C ATOM 719 NE ARG A 42 -2.621 -0.931 10.763 1.00 0.00 N ATOM 720 CZ ARG A 42 -3.063 -0.116 11.682 1.00 0.00 C ATOM 721 NH1 ARG A 42 -3.870 0.859 11.365 1.00 0.00 N ATOM 722 NH2 ARG A 42 -2.655 -0.245 12.916 1.00 0.00 N ATOM 0 H ARG A 42 -7.119 -1.770 9.690 1.00 0.00 H new ATOM 0 HA ARG A 42 -6.153 -3.232 7.286 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.428 -1.612 7.407 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -5.929 -0.759 7.704 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.101 0.009 9.643 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.996 -1.633 10.248 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.781 -1.737 8.797 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.866 0.012 8.867 1.00 0.00 H new ATOM 0 HE ARG A 42 -1.885 -1.598 10.996 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.159 0.987 10.395 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -4.212 1.493 12.087 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -1.992 -0.981 13.160 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.999 0.391 13.636 1.00 0.00 H new ATOM 736 N GLU A 43 -5.594 -4.366 10.120 1.00 0.00 N ATOM 737 CA GLU A 43 -4.914 -5.513 10.803 1.00 0.00 C ATOM 738 C GLU A 43 -5.490 -6.788 10.176 1.00 0.00 C ATOM 739 O GLU A 43 -4.980 -7.876 10.352 1.00 0.00 O ATOM 740 CB GLU A 43 -5.234 -5.491 12.294 1.00 0.00 C ATOM 741 CG GLU A 43 -4.087 -4.815 13.034 1.00 0.00 C ATOM 742 CD GLU A 43 -3.033 -5.855 13.413 1.00 0.00 C ATOM 743 OE1 GLU A 43 -2.802 -6.753 12.619 1.00 0.00 O ATOM 744 OE2 GLU A 43 -2.474 -5.739 14.492 1.00 0.00 O ATOM 0 H GLU A 43 -6.396 -3.981 10.619 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.832 -5.459 10.686 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.166 -4.954 12.472 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.375 -6.506 12.664 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.641 -4.044 12.406 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.461 -4.320 13.930 1.00 0.00 H new ATOM 751 N HIS A 44 -6.545 -6.637 9.409 1.00 0.00 N ATOM 752 CA HIS A 44 -7.154 -7.806 8.718 1.00 0.00 C ATOM 753 C HIS A 44 -6.309 -8.068 7.476 1.00 0.00 C ATOM 754 O HIS A 44 -5.878 -9.174 7.214 1.00 0.00 O ATOM 755 CB HIS A 44 -8.592 -7.471 8.311 1.00 0.00 C ATOM 756 CG HIS A 44 -9.251 -8.697 7.741 1.00 0.00 C ATOM 757 ND1 HIS A 44 -9.808 -9.679 8.546 1.00 0.00 N ATOM 758 CD2 HIS A 44 -9.449 -9.115 6.448 1.00 0.00 C ATOM 759 CE1 HIS A 44 -10.307 -10.631 7.735 1.00 0.00 C ATOM 760 NE2 HIS A 44 -10.115 -10.336 6.446 1.00 0.00 N ATOM 0 H HIS A 44 -7.009 -5.746 9.235 1.00 0.00 H new ATOM 0 HA HIS A 44 -7.180 -8.682 9.366 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -9.152 -7.113 9.175 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -8.595 -6.668 7.574 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.135 -8.577 5.566 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -10.802 -11.525 8.084 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -10.396 -10.887 5.635 1.00 0.00 H new ATOM 768 N LEU A 45 -6.020 -7.026 6.745 1.00 0.00 N ATOM 769 CA LEU A 45 -5.157 -7.130 5.563 1.00 0.00 C ATOM 770 C LEU A 45 -3.853 -7.750 5.999 1.00 0.00 C ATOM 771 O LEU A 45 -3.380 -8.724 5.457 1.00 0.00 O ATOM 772 CB LEU A 45 -4.885 -5.708 5.147 1.00 0.00 C ATOM 773 CG LEU A 45 -3.830 -5.694 4.063 1.00 0.00 C ATOM 774 CD1 LEU A 45 -4.529 -5.326 2.763 1.00 0.00 C ATOM 775 CD2 LEU A 45 -2.743 -4.673 4.412 1.00 0.00 C ATOM 0 H LEU A 45 -6.363 -6.084 6.935 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.604 -7.720 4.763 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.801 -5.242 4.784 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.549 -5.125 6.004 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.347 -6.666 3.966 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.801 -5.305 1.952 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.298 -6.066 2.541 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.990 -4.343 2.863 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.985 -4.666 3.629 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.188 -3.682 4.495 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.281 -4.944 5.361 1.00 0.00 H new ATOM 787 N THR A 46 -3.281 -7.158 6.987 1.00 0.00 N ATOM 788 CA THR A 46 -2.010 -7.644 7.538 1.00 0.00 C ATOM 789 C THR A 46 -2.054 -9.172 7.566 1.00 0.00 C ATOM 790 O THR A 46 -1.045 -9.841 7.647 1.00 0.00 O ATOM 791 CB THR A 46 -1.915 -7.008 8.911 1.00 0.00 C ATOM 792 OG1 THR A 46 -3.203 -6.973 9.469 1.00 0.00 O ATOM 793 CG2 THR A 46 -1.392 -5.602 8.718 1.00 0.00 C ATOM 0 H THR A 46 -3.654 -6.330 7.451 1.00 0.00 H new ATOM 0 HA THR A 46 -1.127 -7.380 6.956 1.00 0.00 H new ATOM 0 HB THR A 46 -1.254 -7.566 9.574 1.00 0.00 H new ATOM 0 HG1 THR A 46 -3.478 -7.881 9.713 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.309 -5.109 9.686 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.411 -5.641 8.245 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.079 -5.042 8.083 1.00 0.00 H new ATOM 801 N SER A 47 -3.229 -9.725 7.425 1.00 0.00 N ATOM 802 CA SER A 47 -3.360 -11.203 7.355 1.00 0.00 C ATOM 803 C SER A 47 -3.188 -11.611 5.884 1.00 0.00 C ATOM 804 O SER A 47 -2.565 -12.604 5.567 1.00 0.00 O ATOM 805 CB SER A 47 -4.744 -11.626 7.851 1.00 0.00 C ATOM 806 OG SER A 47 -5.691 -11.457 6.804 1.00 0.00 O ATOM 0 H SER A 47 -4.107 -9.210 7.355 1.00 0.00 H new ATOM 0 HA SER A 47 -2.609 -11.686 7.980 1.00 0.00 H new ATOM 0 HB2 SER A 47 -4.724 -12.667 8.175 1.00 0.00 H new ATOM 0 HB3 SER A 47 -5.031 -11.029 8.716 1.00 0.00 H new ATOM 0 HG SER A 47 -6.158 -10.603 6.920 1.00 0.00 H new ATOM 812 N LEU A 48 -3.749 -10.832 4.986 1.00 0.00 N ATOM 813 CA LEU A 48 -3.652 -11.125 3.532 1.00 0.00 C ATOM 814 C LEU A 48 -2.239 -10.935 3.007 1.00 0.00 C ATOM 815 O LEU A 48 -1.427 -11.839 2.978 1.00 0.00 O ATOM 816 CB LEU A 48 -4.485 -10.122 2.778 1.00 0.00 C ATOM 817 CG LEU A 48 -5.911 -10.575 2.687 1.00 0.00 C ATOM 818 CD1 LEU A 48 -5.998 -11.931 1.979 1.00 0.00 C ATOM 819 CD2 LEU A 48 -6.529 -10.669 4.083 1.00 0.00 C ATOM 0 H LEU A 48 -4.279 -9.990 5.213 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.977 -12.156 3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.437 -9.154 3.277 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.078 -9.984 1.776 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.469 -9.842 2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.040 -12.245 1.921 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.589 -11.843 0.972 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.426 -12.671 2.539 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.565 -10.999 4.001 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.966 -11.385 4.683 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.497 -9.690 4.562 1.00 0.00 H new ATOM 831 N ILE A 49 -1.985 -9.743 2.529 1.00 0.00 N ATOM 832 CA ILE A 49 -0.662 -9.444 1.920 1.00 0.00 C ATOM 833 C ILE A 49 0.329 -8.980 2.990 1.00 0.00 C ATOM 834 O ILE A 49 1.323 -8.337 2.717 1.00 0.00 O ATOM 835 CB ILE A 49 -0.845 -8.426 0.775 1.00 0.00 C ATOM 836 CG1 ILE A 49 -0.676 -6.978 1.218 1.00 0.00 C ATOM 837 CG2 ILE A 49 -2.251 -8.538 0.205 1.00 0.00 C ATOM 838 CD1 ILE A 49 -1.635 -6.671 2.345 1.00 0.00 C ATOM 0 H ILE A 49 -2.643 -8.963 2.536 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.234 -10.347 1.485 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.073 -8.667 0.044 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.350 -6.805 1.544 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -0.861 -6.308 0.379 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.375 -7.817 -0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.408 -9.545 -0.180 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.979 -8.332 0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -1.509 -5.634 2.657 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -2.659 -6.826 2.004 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -1.430 -7.331 3.188 1.00 0.00 H new ATOM 850 N ARG A 50 0.083 -9.386 4.203 1.00 0.00 N ATOM 851 CA ARG A 50 1.006 -9.079 5.334 1.00 0.00 C ATOM 852 C ARG A 50 1.442 -7.616 5.376 1.00 0.00 C ATOM 853 O ARG A 50 2.202 -7.240 6.244 1.00 0.00 O ATOM 854 CB ARG A 50 2.247 -9.964 5.204 1.00 0.00 C ATOM 855 CG ARG A 50 1.832 -11.348 4.700 1.00 0.00 C ATOM 856 CD ARG A 50 2.485 -12.423 5.570 1.00 0.00 C ATOM 857 NE ARG A 50 3.887 -12.021 5.910 1.00 0.00 N ATOM 858 CZ ARG A 50 4.723 -11.628 4.984 1.00 0.00 C ATOM 859 NH1 ARG A 50 4.418 -11.749 3.722 1.00 0.00 N ATOM 860 NH2 ARG A 50 5.893 -11.161 5.325 1.00 0.00 N ATOM 0 H ARG A 50 -0.738 -9.931 4.466 1.00 0.00 H new ATOM 0 HA ARG A 50 0.464 -9.276 6.259 1.00 0.00 H new ATOM 0 HB2 ARG A 50 2.959 -9.512 4.514 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.748 -10.051 6.168 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.747 -11.448 4.732 1.00 0.00 H new ATOM 0 HG3 ARG A 50 2.133 -11.474 3.660 1.00 0.00 H new ATOM 0 HD2 ARG A 50 1.907 -12.565 6.483 1.00 0.00 H new ATOM 0 HD3 ARG A 50 2.489 -13.377 5.043 1.00 0.00 H new ATOM 0 HE ARG A 50 4.196 -12.054 6.882 1.00 0.00 H new ATOM 0 HH11 ARG A 50 3.522 -12.153 3.450 1.00 0.00 H new ATOM 0 HH12 ARG A 50 5.076 -11.440 3.006 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.152 -11.104 6.310 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.548 -10.853 4.607 1.00 0.00 H new ATOM 874 N LEU A 51 0.993 -6.773 4.491 1.00 0.00 N ATOM 875 CA LEU A 51 1.450 -5.361 4.599 1.00 0.00 C ATOM 876 C LEU A 51 1.326 -4.952 6.066 1.00 0.00 C ATOM 877 O LEU A 51 0.274 -4.574 6.533 1.00 0.00 O ATOM 878 CB LEU A 51 0.638 -4.440 3.693 1.00 0.00 C ATOM 879 CG LEU A 51 1.423 -4.202 2.402 1.00 0.00 C ATOM 880 CD1 LEU A 51 0.538 -3.480 1.389 1.00 0.00 C ATOM 881 CD2 LEU A 51 2.657 -3.346 2.702 1.00 0.00 C ATOM 0 H LEU A 51 0.354 -6.987 3.725 1.00 0.00 H new ATOM 0 HA LEU A 51 2.485 -5.274 4.269 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.330 -4.888 3.469 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.442 -3.493 4.196 1.00 0.00 H new ATOM 0 HG LEU A 51 1.737 -5.161 1.990 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.100 -3.312 0.470 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.339 -4.090 1.172 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.220 -2.522 1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.215 -3.177 1.781 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.343 -2.388 3.117 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.292 -3.863 3.422 1.00 0.00 H new ATOM 893 N THR A 52 2.398 -5.080 6.808 1.00 0.00 N ATOM 894 CA THR A 52 2.352 -4.757 8.261 1.00 0.00 C ATOM 895 C THR A 52 1.339 -3.648 8.528 1.00 0.00 C ATOM 896 O THR A 52 1.301 -2.661 7.825 1.00 0.00 O ATOM 897 CB THR A 52 3.718 -4.306 8.749 1.00 0.00 C ATOM 898 OG1 THR A 52 4.219 -3.288 7.894 1.00 0.00 O ATOM 899 CG2 THR A 52 4.680 -5.493 8.761 1.00 0.00 C ATOM 0 H THR A 52 3.305 -5.396 6.465 1.00 0.00 H new ATOM 0 HA THR A 52 2.055 -5.659 8.797 1.00 0.00 H new ATOM 0 HB THR A 52 3.626 -3.911 9.761 1.00 0.00 H new ATOM 0 HG1 THR A 52 5.199 -3.316 7.891 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.658 -5.165 9.112 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.296 -6.266 9.427 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.773 -5.897 7.753 1.00 0.00 H new ATOM 907 N PRO A 53 0.548 -3.855 9.542 1.00 0.00 N ATOM 908 CA PRO A 53 -0.477 -2.846 9.869 1.00 0.00 C ATOM 909 C PRO A 53 0.042 -1.426 9.676 1.00 0.00 C ATOM 910 O PRO A 53 -0.417 -0.706 8.813 1.00 0.00 O ATOM 911 CB PRO A 53 -0.849 -3.080 11.331 1.00 0.00 C ATOM 912 CG PRO A 53 0.009 -4.245 11.846 1.00 0.00 C ATOM 913 CD PRO A 53 0.873 -4.739 10.683 1.00 0.00 C ATOM 0 HA PRO A 53 -1.337 -2.948 9.207 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -0.669 -2.181 11.921 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -1.909 -3.315 11.424 1.00 0.00 H new ATOM 0 HG2 PRO A 53 0.636 -3.920 12.676 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.624 -5.049 12.220 1.00 0.00 H new ATOM 0 HD2 PRO A 53 1.933 -4.685 10.931 1.00 0.00 H new ATOM 0 HD3 PRO A 53 0.654 -5.780 10.447 1.00 0.00 H new ATOM 921 N THR A 54 0.976 -1.003 10.473 1.00 0.00 N ATOM 922 CA THR A 54 1.480 0.375 10.319 1.00 0.00 C ATOM 923 C THR A 54 1.713 0.658 8.834 1.00 0.00 C ATOM 924 O THR A 54 1.298 1.676 8.318 1.00 0.00 O ATOM 925 CB THR A 54 2.777 0.518 11.102 1.00 0.00 C ATOM 926 OG1 THR A 54 2.531 0.233 12.473 1.00 0.00 O ATOM 927 CG2 THR A 54 3.300 1.946 10.963 1.00 0.00 C ATOM 0 H THR A 54 1.407 -1.550 11.218 1.00 0.00 H new ATOM 0 HA THR A 54 0.755 1.092 10.704 1.00 0.00 H new ATOM 0 HB THR A 54 3.519 -0.178 10.712 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.365 0.322 12.980 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.229 2.049 11.524 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.484 2.165 9.911 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.560 2.644 11.355 1.00 0.00 H new ATOM 935 N GLN A 55 2.360 -0.239 8.134 1.00 0.00 N ATOM 936 CA GLN A 55 2.596 -0.007 6.681 1.00 0.00 C ATOM 937 C GLN A 55 1.252 0.231 5.985 1.00 0.00 C ATOM 938 O GLN A 55 1.059 1.234 5.328 1.00 0.00 O ATOM 939 CB GLN A 55 3.296 -1.218 6.057 1.00 0.00 C ATOM 940 CG GLN A 55 4.807 -1.104 6.274 1.00 0.00 C ATOM 941 CD GLN A 55 5.400 -0.142 5.242 1.00 0.00 C ATOM 942 OE1 GLN A 55 5.595 -0.504 4.099 1.00 0.00 O ATOM 943 NE2 GLN A 55 5.696 1.077 5.599 1.00 0.00 N ATOM 0 H GLN A 55 2.731 -1.114 8.504 1.00 0.00 H new ATOM 0 HA GLN A 55 3.235 0.867 6.556 1.00 0.00 H new ATOM 0 HB2 GLN A 55 2.922 -2.138 6.506 1.00 0.00 H new ATOM 0 HB3 GLN A 55 3.074 -1.270 4.991 1.00 0.00 H new ATOM 0 HG2 GLN A 55 5.014 -0.745 7.282 1.00 0.00 H new ATOM 0 HG3 GLN A 55 5.273 -2.085 6.182 1.00 0.00 H new ATOM 0 HE21 GLN A 55 5.532 1.381 6.559 1.00 0.00 H new ATOM 0 HE22 GLN A 55 6.091 1.726 4.918 1.00 0.00 H new ATOM 952 N VAL A 56 0.313 -0.673 6.127 1.00 0.00 N ATOM 953 CA VAL A 56 -1.008 -0.455 5.470 1.00 0.00 C ATOM 954 C VAL A 56 -1.449 0.976 5.740 1.00 0.00 C ATOM 955 O VAL A 56 -1.832 1.708 4.852 1.00 0.00 O ATOM 956 CB VAL A 56 -2.086 -1.376 6.056 1.00 0.00 C ATOM 957 CG1 VAL A 56 -3.201 -1.557 5.026 1.00 0.00 C ATOM 958 CG2 VAL A 56 -1.508 -2.734 6.459 1.00 0.00 C ATOM 0 H VAL A 56 0.403 -1.538 6.661 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.894 -0.661 4.406 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.486 -0.914 6.959 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -3.971 -2.211 5.435 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.637 -0.587 4.788 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.791 -2.003 4.120 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.301 -3.359 6.870 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -1.079 -3.221 5.583 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -0.732 -2.591 7.211 1.00 0.00 H new ATOM 968 N LYS A 57 -1.404 1.368 6.978 1.00 0.00 N ATOM 969 CA LYS A 57 -1.826 2.734 7.357 1.00 0.00 C ATOM 970 C LYS A 57 -0.906 3.755 6.688 1.00 0.00 C ATOM 971 O LYS A 57 -1.357 4.663 6.018 1.00 0.00 O ATOM 972 CB LYS A 57 -1.733 2.842 8.872 1.00 0.00 C ATOM 973 CG LYS A 57 -1.996 4.277 9.317 1.00 0.00 C ATOM 974 CD LYS A 57 -2.075 4.338 10.847 1.00 0.00 C ATOM 975 CE LYS A 57 -1.127 3.302 11.463 1.00 0.00 C ATOM 976 NZ LYS A 57 0.245 3.495 10.916 1.00 0.00 N ATOM 0 H LYS A 57 -1.087 0.788 7.754 1.00 0.00 H new ATOM 0 HA LYS A 57 -2.847 2.933 7.032 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.456 2.172 9.336 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -0.745 2.526 9.206 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.201 4.931 8.958 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.927 4.638 8.881 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.810 5.337 11.193 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.097 4.148 11.174 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.115 3.405 12.548 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.479 2.294 11.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.934 3.484 11.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.464 2.727 10.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 0.296 4.408 10.421 1.00 0.00 H new ATOM 990 N ILE A 58 0.379 3.616 6.859 1.00 0.00 N ATOM 991 CA ILE A 58 1.314 4.583 6.223 1.00 0.00 C ATOM 992 C ILE A 58 1.103 4.565 4.705 1.00 0.00 C ATOM 993 O ILE A 58 1.451 5.501 4.014 1.00 0.00 O ATOM 994 CB ILE A 58 2.764 4.203 6.543 1.00 0.00 C ATOM 995 CG1 ILE A 58 3.006 4.182 8.064 1.00 0.00 C ATOM 996 CG2 ILE A 58 3.707 5.220 5.898 1.00 0.00 C ATOM 997 CD1 ILE A 58 2.035 5.125 8.790 1.00 0.00 C ATOM 0 H ILE A 58 0.820 2.879 7.409 1.00 0.00 H new ATOM 0 HA ILE A 58 1.116 5.582 6.612 1.00 0.00 H new ATOM 0 HB ILE A 58 2.955 3.206 6.147 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.883 3.167 8.441 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.033 4.478 8.276 1.00 0.00 H new ATOM 0 HG21 ILE A 58 4.739 4.953 6.124 1.00 0.00 H new ATOM 0 HG22 ILE A 58 3.560 5.219 4.818 1.00 0.00 H new ATOM 0 HG23 ILE A 58 3.495 6.214 6.292 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.228 5.091 9.862 1.00 0.00 H new ATOM 0 HD12 ILE A 58 2.178 6.143 8.428 1.00 0.00 H new ATOM 0 HD13 ILE A 58 1.009 4.811 8.596 1.00 0.00 H new ATOM 1009 N TRP A 59 0.529 3.514 4.175 1.00 0.00 N ATOM 1010 CA TRP A 59 0.297 3.463 2.705 1.00 0.00 C ATOM 1011 C TRP A 59 -0.865 4.393 2.356 1.00 0.00 C ATOM 1012 O TRP A 59 -0.778 5.200 1.451 1.00 0.00 O ATOM 1013 CB TRP A 59 -0.045 2.035 2.278 1.00 0.00 C ATOM 1014 CG TRP A 59 -0.469 2.037 0.845 1.00 0.00 C ATOM 1015 CD1 TRP A 59 0.368 2.127 -0.214 1.00 0.00 C ATOM 1016 CD2 TRP A 59 -1.817 1.952 0.295 1.00 0.00 C ATOM 1017 NE1 TRP A 59 -0.378 2.101 -1.378 1.00 0.00 N ATOM 1018 CE2 TRP A 59 -1.730 1.994 -1.117 1.00 0.00 C ATOM 1019 CE3 TRP A 59 -3.091 1.844 0.877 1.00 0.00 C ATOM 1020 CZ2 TRP A 59 -2.869 1.930 -1.922 1.00 0.00 C ATOM 1021 CZ3 TRP A 59 -4.239 1.779 0.070 1.00 0.00 C ATOM 1022 CH2 TRP A 59 -4.128 1.822 -1.326 1.00 0.00 C ATOM 0 H TRP A 59 0.214 2.695 4.695 1.00 0.00 H new ATOM 0 HA TRP A 59 1.199 3.780 2.182 1.00 0.00 H new ATOM 0 HB2 TRP A 59 0.820 1.386 2.412 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -0.843 1.637 2.905 1.00 0.00 H new ATOM 0 HD1 TRP A 59 1.444 2.206 -0.159 1.00 0.00 H new ATOM 0 HE1 TRP A 59 0.021 2.154 -2.315 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -3.189 1.811 1.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -2.777 1.964 -2.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -5.213 1.695 0.529 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -5.015 1.772 -1.941 1.00 0.00 H new ATOM 1033 N PHE A 60 -1.955 4.295 3.072 1.00 0.00 N ATOM 1034 CA PHE A 60 -3.113 5.185 2.779 1.00 0.00 C ATOM 1035 C PHE A 60 -2.625 6.632 2.709 1.00 0.00 C ATOM 1036 O PHE A 60 -3.031 7.394 1.858 1.00 0.00 O ATOM 1037 CB PHE A 60 -4.163 5.057 3.889 1.00 0.00 C ATOM 1038 CG PHE A 60 -5.127 3.943 3.552 1.00 0.00 C ATOM 1039 CD1 PHE A 60 -4.720 2.611 3.672 1.00 0.00 C ATOM 1040 CD2 PHE A 60 -6.425 4.242 3.122 1.00 0.00 C ATOM 1041 CE1 PHE A 60 -5.608 1.576 3.363 1.00 0.00 C ATOM 1042 CE2 PHE A 60 -7.316 3.206 2.814 1.00 0.00 C ATOM 1043 CZ PHE A 60 -6.907 1.872 2.933 1.00 0.00 C ATOM 0 H PHE A 60 -2.091 3.640 3.842 1.00 0.00 H new ATOM 0 HA PHE A 60 -3.561 4.896 1.828 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -3.675 4.853 4.842 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -4.703 5.997 4.002 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -3.718 2.381 4.004 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -6.739 5.271 3.028 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -5.292 0.548 3.456 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.319 3.436 2.485 1.00 0.00 H new ATOM 0 HZ PHE A 60 -7.593 1.073 2.693 1.00 0.00 H new ATOM 1053 N GLN A 61 -1.751 7.017 3.600 1.00 0.00 N ATOM 1054 CA GLN A 61 -1.235 8.415 3.586 1.00 0.00 C ATOM 1055 C GLN A 61 -0.855 8.807 2.156 1.00 0.00 C ATOM 1056 O GLN A 61 -1.333 9.791 1.624 1.00 0.00 O ATOM 1057 CB GLN A 61 0.000 8.513 4.483 1.00 0.00 C ATOM 1058 CG GLN A 61 0.528 9.949 4.472 1.00 0.00 C ATOM 1059 CD GLN A 61 1.763 10.047 5.371 1.00 0.00 C ATOM 1060 OE1 GLN A 61 2.879 9.956 4.902 1.00 0.00 O ATOM 1061 NE2 GLN A 61 1.607 10.228 6.654 1.00 0.00 N ATOM 0 H GLN A 61 -1.372 6.423 4.337 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.008 9.089 3.955 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.252 8.215 5.501 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.772 7.828 4.133 1.00 0.00 H new ATOM 0 HG2 GLN A 61 0.781 10.247 3.454 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -0.244 10.634 4.821 1.00 0.00 H new ATOM 0 HE21 GLN A 61 0.669 10.304 7.048 1.00 0.00 H new ATOM 0 HE22 GLN A 61 2.423 10.293 7.263 1.00 0.00 H new ATOM 1070 N ASN A 62 0.004 8.051 1.529 1.00 0.00 N ATOM 1071 CA ASN A 62 0.412 8.385 0.136 1.00 0.00 C ATOM 1072 C ASN A 62 -0.825 8.432 -0.765 1.00 0.00 C ATOM 1073 O ASN A 62 -1.012 9.359 -1.528 1.00 0.00 O ATOM 1074 CB ASN A 62 1.385 7.323 -0.381 1.00 0.00 C ATOM 1075 CG ASN A 62 1.327 7.275 -1.910 1.00 0.00 C ATOM 1076 OD1 ASN A 62 1.008 8.259 -2.547 1.00 0.00 O ATOM 1077 ND2 ASN A 62 1.626 6.166 -2.529 1.00 0.00 N ATOM 0 H ASN A 62 0.441 7.217 1.921 1.00 0.00 H new ATOM 0 HA ASN A 62 0.901 9.359 0.126 1.00 0.00 H new ATOM 0 HB2 ASN A 62 2.399 7.553 -0.052 1.00 0.00 H new ATOM 0 HB3 ASN A 62 1.129 6.348 0.034 1.00 0.00 H new ATOM 0 HD21 ASN A 62 1.592 6.125 -3.548 1.00 0.00 H new ATOM 0 HD22 ASN A 62 1.894 5.340 -1.994 1.00 0.00 H new ATOM 1084 N HIS A 63 -1.669 7.440 -0.685 1.00 0.00 N ATOM 1085 CA HIS A 63 -2.889 7.435 -1.541 1.00 0.00 C ATOM 1086 C HIS A 63 -3.884 8.474 -1.025 1.00 0.00 C ATOM 1087 O HIS A 63 -4.385 9.283 -1.773 1.00 0.00 O ATOM 1088 CB HIS A 63 -3.543 6.051 -1.505 1.00 0.00 C ATOM 1089 CG HIS A 63 -2.962 5.194 -2.597 1.00 0.00 C ATOM 1090 ND1 HIS A 63 -1.598 5.000 -2.739 1.00 0.00 N ATOM 1091 CD2 HIS A 63 -3.550 4.472 -3.605 1.00 0.00 C ATOM 1092 CE1 HIS A 63 -1.410 4.191 -3.797 1.00 0.00 C ATOM 1093 NE2 HIS A 63 -2.569 3.840 -4.362 1.00 0.00 N ATOM 0 H HIS A 63 -1.567 6.635 -0.066 1.00 0.00 H new ATOM 0 HA HIS A 63 -2.605 7.677 -2.565 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -3.377 5.584 -0.534 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -4.621 6.143 -1.635 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -4.613 4.405 -3.783 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -0.442 3.865 -4.147 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -2.705 3.238 -5.174 1.00 0.00 H new ATOM 1101 N ARG A 64 -4.178 8.452 0.247 1.00 0.00 N ATOM 1102 CA ARG A 64 -5.148 9.435 0.814 1.00 0.00 C ATOM 1103 C ARG A 64 -5.075 10.745 0.025 1.00 0.00 C ATOM 1104 O ARG A 64 -5.981 11.083 -0.710 1.00 0.00 O ATOM 1105 CB ARG A 64 -4.810 9.687 2.291 1.00 0.00 C ATOM 1106 CG ARG A 64 -5.390 11.031 2.756 1.00 0.00 C ATOM 1107 CD ARG A 64 -6.910 11.042 2.570 1.00 0.00 C ATOM 1108 NE ARG A 64 -7.577 11.484 3.835 1.00 0.00 N ATOM 1109 CZ ARG A 64 -7.269 10.948 4.986 1.00 0.00 C ATOM 1110 NH1 ARG A 64 -6.449 9.934 5.044 1.00 0.00 N ATOM 1111 NH2 ARG A 64 -7.812 11.407 6.081 1.00 0.00 N ATOM 0 H ARG A 64 -3.787 7.794 0.921 1.00 0.00 H new ATOM 0 HA ARG A 64 -6.160 9.037 0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -5.211 8.880 2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -3.729 9.684 2.428 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -5.143 11.199 3.804 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -4.941 11.846 2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -7.180 11.712 1.754 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -7.258 10.047 2.294 1.00 0.00 H new ATOM 0 HE ARG A 64 -8.285 12.217 3.798 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -6.045 9.556 4.187 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -6.213 9.520 5.946 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -8.474 12.181 6.036 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -7.574 10.991 6.981 1.00 0.00 H new ATOM 1125 N TYR A 65 -4.013 11.488 0.173 1.00 0.00 N ATOM 1126 CA TYR A 65 -3.899 12.779 -0.568 1.00 0.00 C ATOM 1127 C TYR A 65 -3.819 12.523 -2.079 1.00 0.00 C ATOM 1128 O TYR A 65 -4.320 13.295 -2.865 1.00 0.00 O ATOM 1129 CB TYR A 65 -2.646 13.528 -0.100 1.00 0.00 C ATOM 1130 CG TYR A 65 -2.119 14.395 -1.220 1.00 0.00 C ATOM 1131 CD1 TYR A 65 -1.413 13.814 -2.281 1.00 0.00 C ATOM 1132 CD2 TYR A 65 -2.336 15.779 -1.198 1.00 0.00 C ATOM 1133 CE1 TYR A 65 -0.924 14.617 -3.320 1.00 0.00 C ATOM 1134 CE2 TYR A 65 -1.848 16.580 -2.236 1.00 0.00 C ATOM 1135 CZ TYR A 65 -1.142 16.000 -3.297 1.00 0.00 C ATOM 1136 OH TYR A 65 -0.660 16.791 -4.320 1.00 0.00 O ATOM 0 H TYR A 65 -3.220 11.259 0.773 1.00 0.00 H new ATOM 0 HA TYR A 65 -4.783 13.384 -0.364 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -2.882 14.143 0.768 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.881 12.817 0.212 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -1.246 12.747 -2.298 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.880 16.227 -0.380 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -0.379 14.169 -4.138 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.016 17.647 -2.219 1.00 0.00 H new ATOM 0 HH TYR A 65 -0.899 17.726 -4.151 1.00 0.00 H new ATOM 1146 N LYS A 66 -3.181 11.471 -2.508 1.00 0.00 N ATOM 1147 CA LYS A 66 -3.100 11.224 -3.976 1.00 0.00 C ATOM 1148 C LYS A 66 -4.405 10.580 -4.477 1.00 0.00 C ATOM 1149 O LYS A 66 -4.618 10.449 -5.665 1.00 0.00 O ATOM 1150 CB LYS A 66 -1.924 10.293 -4.271 1.00 0.00 C ATOM 1151 CG LYS A 66 -1.447 10.508 -5.708 1.00 0.00 C ATOM 1152 CD LYS A 66 -0.144 9.738 -5.933 1.00 0.00 C ATOM 1153 CE LYS A 66 -0.431 8.473 -6.743 1.00 0.00 C ATOM 1154 NZ LYS A 66 -0.878 8.851 -8.114 1.00 0.00 N ATOM 0 H LYS A 66 -2.718 10.780 -1.917 1.00 0.00 H new ATOM 0 HA LYS A 66 -2.953 12.174 -4.490 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -1.109 10.488 -3.574 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -2.224 9.255 -4.128 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -2.209 10.168 -6.410 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -1.291 11.570 -5.896 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.575 10.365 -6.461 1.00 0.00 H new ATOM 0 HD3 LYS A 66 0.305 9.475 -4.975 1.00 0.00 H new ATOM 0 HE2 LYS A 66 0.464 7.853 -6.799 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.200 7.879 -6.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -0.552 8.136 -8.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -1.916 8.904 -8.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -0.478 9.777 -8.366 1.00 0.00 H new ATOM 1168 N THR A 67 -5.283 10.187 -3.590 1.00 0.00 N ATOM 1169 CA THR A 67 -6.560 9.572 -4.030 1.00 0.00 C ATOM 1170 C THR A 67 -7.576 10.684 -4.276 1.00 0.00 C ATOM 1171 O THR A 67 -8.265 10.696 -5.277 1.00 0.00 O ATOM 1172 CB THR A 67 -7.071 8.621 -2.944 1.00 0.00 C ATOM 1173 OG1 THR A 67 -6.634 9.078 -1.673 1.00 0.00 O ATOM 1174 CG2 THR A 67 -6.524 7.216 -3.200 1.00 0.00 C ATOM 0 H THR A 67 -5.166 10.268 -2.580 1.00 0.00 H new ATOM 0 HA THR A 67 -6.409 9.004 -4.948 1.00 0.00 H new ATOM 0 HB THR A 67 -8.160 8.595 -2.964 1.00 0.00 H new ATOM 0 HG1 THR A 67 -6.732 10.052 -1.624 1.00 0.00 H new ATOM 0 HG21 THR A 67 -6.887 6.538 -2.428 1.00 0.00 H new ATOM 0 HG22 THR A 67 -6.860 6.867 -4.176 1.00 0.00 H new ATOM 0 HG23 THR A 67 -5.434 7.240 -3.179 1.00 0.00 H new