USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 312 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 26 THR OG1 : rot -55:sc= 1.28 USER MOD Set 1.2: A 58 HIS : no HE2:sc= 0.687 K(o=2,f=-5!) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.024 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 MET CE :methyl -122:sc= 0 (180deg=-0.00123) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00851) USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot -87:sc= 0.977 USER MOD Single : A 46 HIS : no HE2:sc= -2.99! C(o=-3!,f=-3.1!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot -103:sc= 0.113 USER MOD Single : A 52 GLN : amide:sc= -2.79! C(o=-2.8!,f=-2.8!) USER MOD Single : A 55 CYS SG : rot 100:sc= -0.334 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -4.402 -9.321 -3.677 1.00 0.00 N ATOM 273 CA THR A 22 -4.038 -9.795 -5.007 1.00 0.00 C ATOM 274 C THR A 22 -3.091 -8.820 -5.697 1.00 0.00 C ATOM 275 O THR A 22 -3.176 -7.610 -5.495 1.00 0.00 O ATOM 276 CB THR A 22 -5.283 -9.997 -5.892 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.976 -8.754 -6.053 1.00 0.00 O ATOM 278 CG2 THR A 22 -6.219 -11.029 -5.281 1.00 0.00 C ATOM 0 HA THR A 22 -3.536 -10.754 -4.875 1.00 0.00 H new ATOM 0 HB THR A 22 -4.955 -10.359 -6.866 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.765 -8.890 -6.618 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.091 -11.155 -5.923 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.698 -11.982 -5.186 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.540 -10.691 -4.296 1.00 0.00 H new ATOM 286 N GLU A 23 -2.189 -9.357 -6.514 1.00 0.00 N ATOM 287 CA GLU A 23 -1.226 -8.533 -7.234 1.00 0.00 C ATOM 288 C GLU A 23 -1.853 -7.208 -7.659 1.00 0.00 C ATOM 289 O GLU A 23 -1.247 -6.147 -7.509 1.00 0.00 O ATOM 290 CB GLU A 23 -0.701 -9.279 -8.463 1.00 0.00 C ATOM 291 CG GLU A 23 -1.784 -9.633 -9.468 1.00 0.00 C ATOM 292 CD GLU A 23 -1.250 -10.429 -10.643 1.00 0.00 C ATOM 293 OE1 GLU A 23 -0.590 -11.462 -10.409 1.00 0.00 O ATOM 294 OE2 GLU A 23 -1.495 -10.019 -11.797 1.00 0.00 O ATOM 0 H GLU A 23 -2.106 -10.358 -6.693 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.394 -8.322 -6.563 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.053 -8.665 -8.955 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.205 -10.194 -8.138 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.564 -10.208 -8.969 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.248 -8.717 -9.835 1.00 0.00 H new ATOM 301 N GLN A 24 -3.069 -7.279 -8.189 1.00 0.00 N ATOM 302 CA GLN A 24 -3.778 -6.086 -8.637 1.00 0.00 C ATOM 303 C GLN A 24 -4.035 -5.136 -7.472 1.00 0.00 C ATOM 304 O GLN A 24 -3.551 -4.005 -7.464 1.00 0.00 O ATOM 305 CB GLN A 24 -5.102 -6.472 -9.298 1.00 0.00 C ATOM 306 CG GLN A 24 -5.851 -5.291 -9.896 1.00 0.00 C ATOM 307 CD GLN A 24 -7.280 -5.634 -10.267 1.00 0.00 C ATOM 308 OE1 GLN A 24 -7.530 -6.298 -11.273 1.00 0.00 O ATOM 309 NE2 GLN A 24 -8.228 -5.181 -9.454 1.00 0.00 N ATOM 0 H GLN A 24 -3.584 -8.150 -8.319 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.151 -5.574 -9.367 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.907 -7.203 -10.083 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.739 -6.959 -8.560 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.853 -4.467 -9.182 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.323 -4.942 -10.783 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.975 -4.634 -8.631 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.208 -5.380 -9.653 1.00 0.00 H new ATOM 318 N GLU A 25 -4.799 -5.604 -6.491 1.00 0.00 N ATOM 319 CA GLU A 25 -5.121 -4.795 -5.321 1.00 0.00 C ATOM 320 C GLU A 25 -3.890 -4.042 -4.826 1.00 0.00 C ATOM 321 O GLU A 25 -3.945 -2.839 -4.567 1.00 0.00 O ATOM 322 CB GLU A 25 -5.679 -5.676 -4.201 1.00 0.00 C ATOM 323 CG GLU A 25 -7.026 -6.296 -4.529 1.00 0.00 C ATOM 324 CD GLU A 25 -8.189 -5.392 -4.168 1.00 0.00 C ATOM 325 OE1 GLU A 25 -8.624 -5.425 -2.998 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.662 -4.651 -5.054 1.00 0.00 O ATOM 0 H GLU A 25 -5.207 -6.539 -6.483 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.879 -4.067 -5.611 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.965 -6.471 -3.986 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.774 -5.079 -3.294 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.066 -6.526 -5.594 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.126 -7.241 -3.995 1.00 0.00 H new ATOM 333 N THR A 26 -2.778 -4.758 -4.694 1.00 0.00 N ATOM 334 CA THR A 26 -1.533 -4.160 -4.228 1.00 0.00 C ATOM 335 C THR A 26 -1.264 -2.834 -4.931 1.00 0.00 C ATOM 336 O THR A 26 -1.086 -1.802 -4.283 1.00 0.00 O ATOM 337 CB THR A 26 -0.337 -5.102 -4.458 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.538 -6.331 -3.752 1.00 0.00 O ATOM 339 CG2 THR A 26 0.960 -4.453 -3.997 1.00 0.00 C ATOM 0 H THR A 26 -2.714 -5.754 -4.904 1.00 0.00 H new ATOM 0 HA THR A 26 -1.647 -3.985 -3.158 1.00 0.00 H new ATOM 0 HB THR A 26 -0.264 -5.305 -5.526 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.700 -6.141 -2.804 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.791 -5.137 -4.170 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.126 -3.533 -4.557 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.894 -4.223 -2.934 1.00 0.00 H new ATOM 347 N LEU A 27 -1.236 -2.868 -6.258 1.00 0.00 N ATOM 348 CA LEU A 27 -0.989 -1.668 -7.049 1.00 0.00 C ATOM 349 C LEU A 27 -1.929 -0.540 -6.636 1.00 0.00 C ATOM 350 O LEU A 27 -1.487 0.556 -6.289 1.00 0.00 O ATOM 351 CB LEU A 27 -1.161 -1.971 -8.539 1.00 0.00 C ATOM 352 CG LEU A 27 -0.135 -2.923 -9.153 1.00 0.00 C ATOM 353 CD1 LEU A 27 -0.679 -3.543 -10.431 1.00 0.00 C ATOM 354 CD2 LEU A 27 1.172 -2.193 -9.428 1.00 0.00 C ATOM 0 H LEU A 27 -1.381 -3.714 -6.809 1.00 0.00 H new ATOM 0 HA LEU A 27 0.036 -1.347 -6.866 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.155 -2.392 -8.691 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.127 -1.029 -9.087 1.00 0.00 H new ATOM 0 HG LEU A 27 0.061 -3.724 -8.440 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.065 -4.218 -10.854 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.588 -4.101 -10.206 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.905 -2.755 -11.150 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.891 -2.886 -9.865 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.991 -1.372 -10.122 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.571 -1.797 -8.494 1.00 0.00 H new ATOM 366 N LEU A 28 -3.228 -0.816 -6.674 1.00 0.00 N ATOM 367 CA LEU A 28 -4.232 0.174 -6.301 1.00 0.00 C ATOM 368 C LEU A 28 -3.827 0.906 -5.025 1.00 0.00 C ATOM 369 O LEU A 28 -3.830 2.137 -4.975 1.00 0.00 O ATOM 370 CB LEU A 28 -5.593 -0.498 -6.107 1.00 0.00 C ATOM 371 CG LEU A 28 -6.378 -0.803 -7.383 1.00 0.00 C ATOM 372 CD1 LEU A 28 -5.856 -2.072 -8.039 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.863 -0.930 -7.077 1.00 0.00 C ATOM 0 H LEU A 28 -3.611 -1.717 -6.959 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.306 0.903 -7.108 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.441 -1.432 -5.566 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.205 0.143 -5.472 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.241 0.024 -8.079 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.426 -2.274 -8.946 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.804 -1.944 -8.293 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.963 -2.909 -7.349 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.407 -1.147 -7.996 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.020 -1.739 -6.363 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.228 0.005 -6.652 1.00 0.00 H new ATOM 385 N LEU A 29 -3.478 0.141 -3.996 1.00 0.00 N ATOM 386 CA LEU A 29 -3.067 0.717 -2.720 1.00 0.00 C ATOM 387 C LEU A 29 -1.986 1.774 -2.922 1.00 0.00 C ATOM 388 O LEU A 29 -2.134 2.919 -2.492 1.00 0.00 O ATOM 389 CB LEU A 29 -2.556 -0.380 -1.784 1.00 0.00 C ATOM 390 CG LEU A 29 -1.705 0.088 -0.604 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.572 0.772 0.442 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.953 -1.084 0.010 1.00 0.00 C ATOM 0 H LEU A 29 -3.471 -0.879 -4.020 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.936 1.195 -2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.415 -0.925 -1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.970 -1.087 -2.371 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.976 0.810 -0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.949 1.098 1.274 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.065 1.636 -0.003 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.325 0.072 0.805 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.352 -0.732 0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.666 -1.829 0.362 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.301 -1.531 -0.740 1.00 0.00 H new ATOM 404 N LEU A 30 -0.900 1.384 -3.580 1.00 0.00 N ATOM 405 CA LEU A 30 0.206 2.298 -3.841 1.00 0.00 C ATOM 406 C LEU A 30 -0.268 3.514 -4.630 1.00 0.00 C ATOM 407 O LEU A 30 0.119 4.645 -4.337 1.00 0.00 O ATOM 408 CB LEU A 30 1.317 1.580 -4.607 1.00 0.00 C ATOM 409 CG LEU A 30 2.280 0.741 -3.765 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.952 -0.320 -4.621 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.320 1.631 -3.100 1.00 0.00 C ATOM 0 H LEU A 30 -0.762 0.441 -3.943 1.00 0.00 H new ATOM 0 HA LEU A 30 0.597 2.640 -2.883 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.856 0.930 -5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.897 2.326 -5.150 1.00 0.00 H new ATOM 0 HG LEU A 30 1.708 0.239 -2.985 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.633 -0.907 -4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.194 -0.976 -5.049 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.511 0.161 -5.424 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.997 1.018 -2.505 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.888 2.161 -3.865 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.821 2.353 -2.453 1.00 0.00 H new ATOM 423 N GLU A 31 -1.109 3.273 -5.631 1.00 0.00 N ATOM 424 CA GLU A 31 -1.636 4.349 -6.462 1.00 0.00 C ATOM 425 C GLU A 31 -2.258 5.445 -5.601 1.00 0.00 C ATOM 426 O GLU A 31 -1.870 6.610 -5.685 1.00 0.00 O ATOM 427 CB GLU A 31 -2.676 3.803 -7.443 1.00 0.00 C ATOM 428 CG GLU A 31 -2.081 2.941 -8.543 1.00 0.00 C ATOM 429 CD GLU A 31 -1.130 3.711 -9.438 1.00 0.00 C ATOM 430 OE1 GLU A 31 -1.461 4.856 -9.811 1.00 0.00 O ATOM 431 OE2 GLU A 31 -0.055 3.168 -9.767 1.00 0.00 O ATOM 0 H GLU A 31 -1.440 2.342 -5.886 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.808 4.779 -7.025 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.411 3.217 -6.891 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.210 4.639 -7.896 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.551 2.101 -8.094 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.886 2.524 -9.148 1.00 0.00 H new ATOM 438 N ALA A 32 -3.227 5.063 -4.775 1.00 0.00 N ATOM 439 CA ALA A 32 -3.902 6.011 -3.899 1.00 0.00 C ATOM 440 C ALA A 32 -2.930 6.617 -2.892 1.00 0.00 C ATOM 441 O ALA A 32 -3.031 7.795 -2.546 1.00 0.00 O ATOM 442 CB ALA A 32 -5.057 5.333 -3.177 1.00 0.00 C ATOM 0 H ALA A 32 -3.562 4.103 -4.695 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.297 6.819 -4.515 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.552 6.053 -2.526 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.771 4.954 -3.908 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.676 4.505 -2.579 1.00 0.00 H new ATOM 448 N LEU A 33 -1.988 5.805 -2.424 1.00 0.00 N ATOM 449 CA LEU A 33 -0.997 6.260 -1.456 1.00 0.00 C ATOM 450 C LEU A 33 -0.286 7.515 -1.953 1.00 0.00 C ATOM 451 O LEU A 33 0.348 8.229 -1.177 1.00 0.00 O ATOM 452 CB LEU A 33 0.025 5.155 -1.184 1.00 0.00 C ATOM 453 CG LEU A 33 -0.341 4.156 -0.086 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.662 3.014 -0.047 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.412 4.852 1.265 1.00 0.00 C ATOM 0 H LEU A 33 -1.890 4.828 -2.700 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.516 6.502 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.188 4.603 -2.110 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.974 5.622 -0.920 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.324 3.741 -0.311 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.385 2.313 0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.664 2.498 -1.007 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.657 3.411 0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.674 4.126 2.035 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.557 5.295 1.498 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.170 5.635 1.232 1.00 0.00 H new ATOM 467 N GLU A 34 -0.400 7.778 -3.251 1.00 0.00 N ATOM 468 CA GLU A 34 0.230 8.949 -3.850 1.00 0.00 C ATOM 469 C GLU A 34 -0.681 10.168 -3.752 1.00 0.00 C ATOM 470 O GLU A 34 -0.221 11.282 -3.501 1.00 0.00 O ATOM 471 CB GLU A 34 0.577 8.674 -5.315 1.00 0.00 C ATOM 472 CG GLU A 34 1.581 7.550 -5.503 1.00 0.00 C ATOM 473 CD GLU A 34 2.994 7.963 -5.139 1.00 0.00 C ATOM 474 OE1 GLU A 34 3.660 8.605 -5.978 1.00 0.00 O ATOM 475 OE2 GLU A 34 3.434 7.643 -4.015 1.00 0.00 O ATOM 0 H GLU A 34 -0.922 7.197 -3.907 1.00 0.00 H new ATOM 0 HA GLU A 34 1.147 9.158 -3.299 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.337 8.427 -5.856 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.976 9.585 -5.762 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.286 6.698 -4.890 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.559 7.218 -6.541 1.00 0.00 H new ATOM 482 N MET A 35 -1.977 9.949 -3.952 1.00 0.00 N ATOM 483 CA MET A 35 -2.953 11.030 -3.885 1.00 0.00 C ATOM 484 C MET A 35 -3.530 11.155 -2.479 1.00 0.00 C ATOM 485 O MET A 35 -3.466 12.220 -1.863 1.00 0.00 O ATOM 486 CB MET A 35 -4.080 10.791 -4.892 1.00 0.00 C ATOM 487 CG MET A 35 -3.610 10.776 -6.337 1.00 0.00 C ATOM 488 SD MET A 35 -4.911 10.285 -7.485 1.00 0.00 S ATOM 489 CE MET A 35 -4.868 8.504 -7.304 1.00 0.00 C ATOM 0 H MET A 35 -2.375 9.033 -4.162 1.00 0.00 H new ATOM 0 HA MET A 35 -2.444 11.961 -4.134 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.563 9.840 -4.666 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.835 11.568 -4.772 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.247 11.768 -6.607 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.768 10.091 -6.434 1.00 0.00 H new ATOM 0 HE1 MET A 35 -4.675 8.044 -8.273 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.076 8.228 -6.608 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.826 8.154 -6.920 1.00 0.00 H new ATOM 499 N TYR A 36 -4.093 10.062 -1.976 1.00 0.00 N ATOM 500 CA TYR A 36 -4.684 10.051 -0.643 1.00 0.00 C ATOM 501 C TYR A 36 -3.686 9.539 0.391 1.00 0.00 C ATOM 502 O TYR A 36 -4.064 8.901 1.374 1.00 0.00 O ATOM 503 CB TYR A 36 -5.943 9.181 -0.627 1.00 0.00 C ATOM 504 CG TYR A 36 -6.745 9.255 -1.907 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.159 10.478 -2.421 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.091 8.102 -2.600 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.893 10.550 -3.589 1.00 0.00 C ATOM 508 CE2 TYR A 36 -7.823 8.164 -3.770 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.222 9.391 -4.260 1.00 0.00 C ATOM 510 OH TYR A 36 -8.953 9.457 -5.424 1.00 0.00 O ATOM 0 H TYR A 36 -4.153 9.172 -2.471 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.954 11.075 -0.385 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.657 8.145 -0.447 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.575 9.487 0.207 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.902 11.388 -1.898 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.782 7.140 -2.218 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.207 11.509 -3.975 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.081 7.258 -4.298 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.098 8.552 -5.771 1.00 0.00 H new ATOM 520 N LYS A 37 -2.409 9.825 0.163 1.00 0.00 N ATOM 521 CA LYS A 37 -1.354 9.397 1.073 1.00 0.00 C ATOM 522 C LYS A 37 -1.830 9.452 2.522 1.00 0.00 C ATOM 523 O LYS A 37 -1.885 8.429 3.205 1.00 0.00 O ATOM 524 CB LYS A 37 -0.114 10.277 0.900 1.00 0.00 C ATOM 525 CG LYS A 37 1.014 9.935 1.858 1.00 0.00 C ATOM 526 CD LYS A 37 2.336 10.526 1.398 1.00 0.00 C ATOM 527 CE LYS A 37 3.430 10.318 2.433 1.00 0.00 C ATOM 528 NZ LYS A 37 3.795 8.882 2.575 1.00 0.00 N ATOM 0 H LYS A 37 -2.079 10.352 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.097 8.366 0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.249 10.182 -0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.396 11.320 1.042 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.774 10.310 2.853 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.107 8.852 1.939 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.633 10.066 0.456 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.212 11.592 1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.313 10.890 2.148 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.097 10.705 3.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.579 8.788 3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.973 8.347 2.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.089 8.506 1.651 1.00 0.00 H new ATOM 542 N ASP A 38 -2.173 10.649 2.982 1.00 0.00 N ATOM 543 CA ASP A 38 -2.647 10.836 4.348 1.00 0.00 C ATOM 544 C ASP A 38 -4.112 10.432 4.475 1.00 0.00 C ATOM 545 O ASP A 38 -4.476 9.646 5.350 1.00 0.00 O ATOM 546 CB ASP A 38 -2.468 12.293 4.778 1.00 0.00 C ATOM 547 CG ASP A 38 -2.959 13.271 3.729 1.00 0.00 C ATOM 548 OD1 ASP A 38 -4.154 13.631 3.766 1.00 0.00 O ATOM 549 OD2 ASP A 38 -2.147 13.677 2.871 1.00 0.00 O ATOM 0 H ASP A 38 -2.132 11.505 2.429 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.054 10.197 5.002 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -3.008 12.463 5.710 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.414 12.482 4.981 1.00 0.00 H new ATOM 554 N ASP A 39 -4.949 10.976 3.598 1.00 0.00 N ATOM 555 CA ASP A 39 -6.375 10.672 3.611 1.00 0.00 C ATOM 556 C ASP A 39 -6.614 9.176 3.428 1.00 0.00 C ATOM 557 O ASP A 39 -6.948 8.721 2.335 1.00 0.00 O ATOM 558 CB ASP A 39 -7.095 11.454 2.512 1.00 0.00 C ATOM 559 CG ASP A 39 -7.008 12.954 2.717 1.00 0.00 C ATOM 560 OD1 ASP A 39 -7.042 13.397 3.884 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.905 13.685 1.709 1.00 0.00 O ATOM 0 H ASP A 39 -4.664 11.630 2.869 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.776 10.970 4.580 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.663 11.197 1.545 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.143 11.154 2.483 1.00 0.00 H new ATOM 566 N TRP A 40 -6.439 8.419 4.505 1.00 0.00 N ATOM 567 CA TRP A 40 -6.635 6.974 4.463 1.00 0.00 C ATOM 568 C TRP A 40 -8.106 6.630 4.258 1.00 0.00 C ATOM 569 O TRP A 40 -8.441 5.731 3.488 1.00 0.00 O ATOM 570 CB TRP A 40 -6.122 6.332 5.753 1.00 0.00 C ATOM 571 CG TRP A 40 -4.630 6.371 5.884 1.00 0.00 C ATOM 572 CD1 TRP A 40 -3.890 7.311 6.544 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.697 5.431 5.341 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.553 7.011 6.443 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.408 5.862 5.711 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.824 4.266 4.581 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.257 5.169 5.344 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.682 3.579 4.217 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.412 4.032 4.599 1.00 0.00 C ATOM 0 H TRP A 40 -6.162 8.781 5.417 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.069 6.579 3.619 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.568 6.843 6.607 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.456 5.295 5.792 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.296 8.164 7.068 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.791 7.556 6.848 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.798 3.908 4.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.277 5.517 5.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.769 2.678 3.628 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.538 3.472 4.299 1.00 0.00 H new ATOM 590 N ASN A 41 -8.980 7.351 4.952 1.00 0.00 N ATOM 591 CA ASN A 41 -10.416 7.120 4.846 1.00 0.00 C ATOM 592 C ASN A 41 -10.812 6.810 3.405 1.00 0.00 C ATOM 593 O ASN A 41 -11.499 5.825 3.137 1.00 0.00 O ATOM 594 CB ASN A 41 -11.189 8.342 5.347 1.00 0.00 C ATOM 595 CG ASN A 41 -12.534 7.972 5.941 1.00 0.00 C ATOM 596 OD1 ASN A 41 -13.195 7.042 5.478 1.00 0.00 O ATOM 597 ND2 ASN A 41 -12.947 8.701 6.971 1.00 0.00 N ATOM 0 H ASN A 41 -8.719 8.100 5.594 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.667 6.260 5.467 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.594 8.862 6.098 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -11.339 9.037 4.521 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -13.845 8.499 7.411 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -12.366 9.463 7.322 1.00 0.00 H new ATOM 604 N LYS A 42 -10.374 7.658 2.482 1.00 0.00 N ATOM 605 CA LYS A 42 -10.679 7.476 1.068 1.00 0.00 C ATOM 606 C LYS A 42 -9.977 6.240 0.514 1.00 0.00 C ATOM 607 O LYS A 42 -10.582 5.435 -0.194 1.00 0.00 O ATOM 608 CB LYS A 42 -10.261 8.713 0.270 1.00 0.00 C ATOM 609 CG LYS A 42 -11.354 9.762 0.157 1.00 0.00 C ATOM 610 CD LYS A 42 -11.224 10.566 -1.126 1.00 0.00 C ATOM 611 CE LYS A 42 -10.214 11.694 -0.976 1.00 0.00 C ATOM 612 NZ LYS A 42 -10.450 12.784 -1.962 1.00 0.00 N ATOM 0 H LYS A 42 -9.806 8.480 2.688 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.756 7.335 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.386 9.161 0.742 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.960 8.405 -0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.330 9.277 0.186 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.306 10.433 1.015 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.918 9.908 -1.940 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -12.195 10.979 -1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.270 12.100 0.034 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.206 11.299 -1.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.742 13.533 -1.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.372 12.403 -2.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.402 13.179 -1.822 1.00 0.00 H new ATOM 626 N VAL A 43 -8.697 6.095 0.843 1.00 0.00 N ATOM 627 CA VAL A 43 -7.914 4.955 0.381 1.00 0.00 C ATOM 628 C VAL A 43 -8.735 3.672 0.420 1.00 0.00 C ATOM 629 O VAL A 43 -8.809 2.940 -0.567 1.00 0.00 O ATOM 630 CB VAL A 43 -6.644 4.766 1.232 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.898 3.510 0.806 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.746 5.990 1.129 1.00 0.00 C ATOM 0 H VAL A 43 -8.181 6.752 1.427 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.625 5.165 -0.649 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.940 4.648 2.274 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -5.004 3.393 1.418 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.544 2.641 0.937 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.612 3.595 -0.242 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.854 5.839 1.737 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.456 6.142 0.089 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.284 6.867 1.487 1.00 0.00 H new ATOM 642 N SER A 44 -9.351 3.404 1.567 1.00 0.00 N ATOM 643 CA SER A 44 -10.165 2.206 1.737 1.00 0.00 C ATOM 644 C SER A 44 -11.017 1.949 0.498 1.00 0.00 C ATOM 645 O SER A 44 -11.047 0.837 -0.028 1.00 0.00 O ATOM 646 CB SER A 44 -11.063 2.344 2.968 1.00 0.00 C ATOM 647 OG SER A 44 -12.100 3.281 2.740 1.00 0.00 O ATOM 0 H SER A 44 -9.302 4.001 2.393 1.00 0.00 H new ATOM 0 HA SER A 44 -9.495 1.358 1.879 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.493 1.374 3.219 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.466 2.659 3.824 1.00 0.00 H new ATOM 0 HG SER A 44 -11.783 4.181 2.963 1.00 0.00 H new ATOM 653 N GLU A 45 -11.709 2.987 0.037 1.00 0.00 N ATOM 654 CA GLU A 45 -12.563 2.874 -1.139 1.00 0.00 C ATOM 655 C GLU A 45 -11.736 2.566 -2.384 1.00 0.00 C ATOM 656 O GLU A 45 -11.984 1.580 -3.080 1.00 0.00 O ATOM 657 CB GLU A 45 -13.357 4.165 -1.347 1.00 0.00 C ATOM 658 CG GLU A 45 -14.512 4.333 -0.374 1.00 0.00 C ATOM 659 CD GLU A 45 -15.616 3.319 -0.600 1.00 0.00 C ATOM 660 OE1 GLU A 45 -16.278 3.389 -1.657 1.00 0.00 O ATOM 661 OE2 GLU A 45 -15.820 2.457 0.280 1.00 0.00 O ATOM 0 H GLU A 45 -11.694 3.915 0.460 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.259 2.052 -0.973 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.683 5.016 -1.248 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.745 4.183 -2.365 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.140 4.238 0.646 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.921 5.338 -0.472 1.00 0.00 H new ATOM 668 N HIS A 46 -10.753 3.417 -2.659 1.00 0.00 N ATOM 669 CA HIS A 46 -9.888 3.236 -3.820 1.00 0.00 C ATOM 670 C HIS A 46 -9.631 1.755 -4.082 1.00 0.00 C ATOM 671 O HIS A 46 -9.829 1.267 -5.194 1.00 0.00 O ATOM 672 CB HIS A 46 -8.562 3.968 -3.614 1.00 0.00 C ATOM 673 CG HIS A 46 -7.643 3.888 -4.794 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.581 4.864 -5.766 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.745 2.942 -5.155 1.00 0.00 C ATOM 676 CE1 HIS A 46 -6.686 4.520 -6.675 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.164 3.358 -6.327 1.00 0.00 N ATOM 0 H HIS A 46 -10.535 4.238 -2.095 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.395 3.657 -4.688 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.766 5.016 -3.393 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.058 3.551 -2.742 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.139 5.718 -5.781 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.526 2.029 -4.620 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.426 5.092 -7.553 1.00 0.00 H new ATOM 686 N VAL A 47 -9.187 1.046 -3.049 1.00 0.00 N ATOM 687 CA VAL A 47 -8.902 -0.379 -3.166 1.00 0.00 C ATOM 688 C VAL A 47 -10.170 -1.169 -3.470 1.00 0.00 C ATOM 689 O VAL A 47 -10.253 -1.867 -4.480 1.00 0.00 O ATOM 690 CB VAL A 47 -8.262 -0.932 -1.879 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.020 -2.428 -2.003 1.00 0.00 C ATOM 692 CG2 VAL A 47 -6.965 -0.197 -1.572 1.00 0.00 C ATOM 0 H VAL A 47 -9.017 1.435 -2.122 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.198 -0.494 -3.990 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.951 -0.768 -1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.567 -2.801 -1.084 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.969 -2.937 -2.173 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.350 -2.620 -2.841 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.526 -0.600 -0.659 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.268 -0.329 -2.399 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.172 0.865 -1.437 1.00 0.00 H new ATOM 702 N GLY A 48 -11.158 -1.055 -2.587 1.00 0.00 N ATOM 703 CA GLY A 48 -12.410 -1.764 -2.778 1.00 0.00 C ATOM 704 C GLY A 48 -13.042 -2.188 -1.468 1.00 0.00 C ATOM 705 O GLY A 48 -13.933 -1.513 -0.953 1.00 0.00 O ATOM 0 H GLY A 48 -11.113 -0.484 -1.743 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.105 -1.126 -3.324 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.234 -2.645 -3.395 1.00 0.00 H new ATOM 709 N SER A 49 -12.581 -3.312 -0.927 1.00 0.00 N ATOM 710 CA SER A 49 -13.111 -3.829 0.330 1.00 0.00 C ATOM 711 C SER A 49 -12.009 -3.941 1.379 1.00 0.00 C ATOM 712 O SER A 49 -11.923 -4.934 2.101 1.00 0.00 O ATOM 713 CB SER A 49 -13.762 -5.195 0.109 1.00 0.00 C ATOM 714 OG SER A 49 -14.788 -5.431 1.057 1.00 0.00 O ATOM 0 H SER A 49 -11.842 -3.882 -1.339 1.00 0.00 H new ATOM 0 HA SER A 49 -13.864 -3.130 0.694 1.00 0.00 H new ATOM 0 HB2 SER A 49 -14.175 -5.246 -0.898 1.00 0.00 H new ATOM 0 HB3 SER A 49 -13.007 -5.977 0.184 1.00 0.00 H new ATOM 0 HG SER A 49 -15.189 -6.310 0.893 1.00 0.00 H new ATOM 720 N ARG A 50 -11.168 -2.915 1.457 1.00 0.00 N ATOM 721 CA ARG A 50 -10.070 -2.898 2.416 1.00 0.00 C ATOM 722 C ARG A 50 -10.171 -1.684 3.336 1.00 0.00 C ATOM 723 O ARG A 50 -10.143 -0.541 2.880 1.00 0.00 O ATOM 724 CB ARG A 50 -8.726 -2.887 1.686 1.00 0.00 C ATOM 725 CG ARG A 50 -8.460 -4.149 0.882 1.00 0.00 C ATOM 726 CD ARG A 50 -8.622 -5.397 1.735 1.00 0.00 C ATOM 727 NE ARG A 50 -7.937 -6.549 1.154 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.912 -7.751 1.720 1.00 0.00 C ATOM 729 NH1 ARG A 50 -8.531 -7.957 2.875 1.00 0.00 N ATOM 730 NH2 ARG A 50 -7.268 -8.750 1.130 1.00 0.00 N ATOM 0 H ARG A 50 -11.226 -2.085 0.868 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.138 -3.800 3.024 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.692 -2.027 1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.927 -2.756 2.416 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.145 -4.194 0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.450 -4.115 0.473 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -8.229 -5.207 2.734 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -9.682 -5.624 1.848 1.00 0.00 H new ATOM 0 HE ARG A 50 -7.452 -6.424 0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.028 -7.192 3.331 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -8.510 -8.881 3.307 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.792 -8.596 0.241 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.249 -9.672 1.565 1.00 0.00 H new ATOM 744 N THR A 51 -10.289 -1.941 4.635 1.00 0.00 N ATOM 745 CA THR A 51 -10.396 -0.871 5.619 1.00 0.00 C ATOM 746 C THR A 51 -9.068 -0.142 5.785 1.00 0.00 C ATOM 747 O THR A 51 -8.001 -0.734 5.627 1.00 0.00 O ATOM 748 CB THR A 51 -10.846 -1.411 6.990 1.00 0.00 C ATOM 749 OG1 THR A 51 -11.006 -0.330 7.914 1.00 0.00 O ATOM 750 CG2 THR A 51 -9.835 -2.408 7.537 1.00 0.00 C ATOM 0 H THR A 51 -10.313 -2.881 5.030 1.00 0.00 H new ATOM 0 HA THR A 51 -11.147 -0.174 5.247 1.00 0.00 H new ATOM 0 HB THR A 51 -11.801 -1.920 6.860 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.237 -0.302 8.521 1.00 0.00 H new ATOM 0 HG21 THR A 51 -10.174 -2.776 8.506 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.738 -3.245 6.845 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.868 -1.919 7.653 1.00 0.00 H new ATOM 758 N GLN A 52 -9.141 1.146 6.104 1.00 0.00 N ATOM 759 CA GLN A 52 -7.943 1.956 6.291 1.00 0.00 C ATOM 760 C GLN A 52 -6.827 1.137 6.932 1.00 0.00 C ATOM 761 O GLN A 52 -5.749 0.983 6.358 1.00 0.00 O ATOM 762 CB GLN A 52 -8.257 3.177 7.157 1.00 0.00 C ATOM 763 CG GLN A 52 -9.128 4.209 6.460 1.00 0.00 C ATOM 764 CD GLN A 52 -9.604 5.301 7.398 1.00 0.00 C ATOM 765 OE1 GLN A 52 -10.805 5.487 7.594 1.00 0.00 O ATOM 766 NE2 GLN A 52 -8.662 6.031 7.983 1.00 0.00 N ATOM 0 H GLN A 52 -10.017 1.651 6.238 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.606 2.292 5.311 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.757 2.847 8.068 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.322 3.648 7.459 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.567 4.658 5.641 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.992 3.712 6.020 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -7.678 5.842 7.792 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -8.922 6.781 8.624 1.00 0.00 H new ATOM 775 N ASP A 53 -7.093 0.614 8.124 1.00 0.00 N ATOM 776 CA ASP A 53 -6.112 -0.190 8.842 1.00 0.00 C ATOM 777 C ASP A 53 -5.415 -1.167 7.901 1.00 0.00 C ATOM 778 O ASP A 53 -4.191 -1.156 7.774 1.00 0.00 O ATOM 779 CB ASP A 53 -6.784 -0.954 9.984 1.00 0.00 C ATOM 780 CG ASP A 53 -7.794 -0.106 10.733 1.00 0.00 C ATOM 781 OD1 ASP A 53 -8.823 0.263 10.129 1.00 0.00 O ATOM 782 OD2 ASP A 53 -7.555 0.189 11.922 1.00 0.00 O ATOM 0 H ASP A 53 -7.980 0.733 8.613 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.362 0.483 9.257 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.282 -1.837 9.583 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.022 -1.306 10.680 1.00 0.00 H new ATOM 787 N GLU A 54 -6.204 -2.012 7.243 1.00 0.00 N ATOM 788 CA GLU A 54 -5.662 -2.997 6.315 1.00 0.00 C ATOM 789 C GLU A 54 -4.747 -2.332 5.290 1.00 0.00 C ATOM 790 O GLU A 54 -3.555 -2.635 5.217 1.00 0.00 O ATOM 791 CB GLU A 54 -6.795 -3.735 5.600 1.00 0.00 C ATOM 792 CG GLU A 54 -7.528 -4.729 6.486 1.00 0.00 C ATOM 793 CD GLU A 54 -8.554 -5.544 5.723 1.00 0.00 C ATOM 794 OE1 GLU A 54 -9.486 -4.940 5.152 1.00 0.00 O ATOM 795 OE2 GLU A 54 -8.425 -6.786 5.698 1.00 0.00 O ATOM 0 H GLU A 54 -7.220 -2.034 7.336 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.076 -3.715 6.889 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.509 -3.005 5.219 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.387 -4.262 4.738 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.805 -5.402 6.947 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.024 -4.192 7.295 1.00 0.00 H new ATOM 802 N CYS A 55 -5.313 -1.427 4.500 1.00 0.00 N ATOM 803 CA CYS A 55 -4.550 -0.720 3.477 1.00 0.00 C ATOM 804 C CYS A 55 -3.172 -0.327 4.001 1.00 0.00 C ATOM 805 O CYS A 55 -2.174 -0.431 3.289 1.00 0.00 O ATOM 806 CB CYS A 55 -5.308 0.525 3.015 1.00 0.00 C ATOM 807 SG CYS A 55 -6.910 0.175 2.256 1.00 0.00 S ATOM 0 H CYS A 55 -6.298 -1.165 4.548 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.418 -1.391 2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.460 1.183 3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.690 1.069 2.300 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.855 0.376 3.125 1.00 0.00 H new ATOM 813 N ILE A 56 -3.127 0.125 5.250 1.00 0.00 N ATOM 814 CA ILE A 56 -1.873 0.534 5.868 1.00 0.00 C ATOM 815 C ILE A 56 -0.932 -0.653 6.041 1.00 0.00 C ATOM 816 O ILE A 56 0.220 -0.615 5.607 1.00 0.00 O ATOM 817 CB ILE A 56 -2.110 1.191 7.241 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.006 2.422 7.094 1.00 0.00 C ATOM 819 CG2 ILE A 56 -0.784 1.568 7.884 1.00 0.00 C ATOM 820 CD1 ILE A 56 -3.607 2.892 8.401 1.00 0.00 C ATOM 0 H ILE A 56 -3.945 0.217 5.853 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.415 1.263 5.199 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.614 0.473 7.888 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.425 3.234 6.658 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.810 2.194 6.395 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.968 2.031 8.853 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.178 0.672 8.019 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.255 2.271 7.241 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.230 3.768 8.221 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.216 2.095 8.829 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -2.809 3.152 9.096 1.00 0.00 H new ATOM 832 N LEU A 57 -1.431 -1.708 6.676 1.00 0.00 N ATOM 833 CA LEU A 57 -0.635 -2.910 6.905 1.00 0.00 C ATOM 834 C LEU A 57 -0.019 -3.411 5.602 1.00 0.00 C ATOM 835 O LEU A 57 1.203 -3.498 5.475 1.00 0.00 O ATOM 836 CB LEU A 57 -1.500 -4.007 7.528 1.00 0.00 C ATOM 837 CG LEU A 57 -2.263 -3.621 8.796 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.161 -4.762 9.247 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.295 -3.232 9.903 1.00 0.00 C ATOM 0 H LEU A 57 -2.382 -1.756 7.041 1.00 0.00 H new ATOM 0 HA LEU A 57 0.171 -2.657 7.593 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.221 -4.341 6.782 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.861 -4.859 7.758 1.00 0.00 H new ATOM 0 HG LEU A 57 -2.891 -2.759 8.571 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.696 -4.469 10.150 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -3.878 -4.993 8.460 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.554 -5.643 9.455 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.855 -2.960 10.798 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.641 -4.074 10.127 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.694 -2.382 9.579 1.00 0.00 H new ATOM 851 N HIS A 58 -0.872 -3.737 4.637 1.00 0.00 N ATOM 852 CA HIS A 58 -0.411 -4.227 3.343 1.00 0.00 C ATOM 853 C HIS A 58 0.832 -3.469 2.886 1.00 0.00 C ATOM 854 O HIS A 58 1.789 -4.066 2.393 1.00 0.00 O ATOM 855 CB HIS A 58 -1.519 -4.089 2.298 1.00 0.00 C ATOM 856 CG HIS A 58 -1.255 -4.858 1.040 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.826 -6.169 1.035 1.00 0.00 N ATOM 858 CD2 HIS A 58 -1.362 -4.494 -0.260 1.00 0.00 C ATOM 859 CE1 HIS A 58 -0.680 -6.577 -0.213 1.00 0.00 C ATOM 860 NE2 HIS A 58 -0.999 -5.580 -1.018 1.00 0.00 N ATOM 0 H HIS A 58 -1.886 -3.671 4.726 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.153 -5.280 3.452 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.460 -4.429 2.731 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.644 -3.035 2.050 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -0.649 -6.735 1.865 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -1.675 -3.529 -0.631 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -0.355 -7.559 -0.522 1.00 0.00 H new ATOM 869 N PHE A 59 0.810 -2.151 3.053 1.00 0.00 N ATOM 870 CA PHE A 59 1.934 -1.311 2.657 1.00 0.00 C ATOM 871 C PHE A 59 3.192 -1.684 3.435 1.00 0.00 C ATOM 872 O PHE A 59 4.197 -2.096 2.854 1.00 0.00 O ATOM 873 CB PHE A 59 1.600 0.165 2.881 1.00 0.00 C ATOM 874 CG PHE A 59 2.735 1.093 2.557 1.00 0.00 C ATOM 875 CD1 PHE A 59 2.956 1.510 1.254 1.00 0.00 C ATOM 876 CD2 PHE A 59 3.582 1.548 3.554 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.000 2.364 0.952 1.00 0.00 C ATOM 878 CE2 PHE A 59 4.627 2.403 3.258 1.00 0.00 C ATOM 879 CZ PHE A 59 4.837 2.810 1.955 1.00 0.00 C ATOM 0 H PHE A 59 0.026 -1.641 3.460 1.00 0.00 H new ATOM 0 HA PHE A 59 2.122 -1.476 1.596 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.738 0.431 2.269 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.309 0.309 3.921 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.305 1.164 0.465 1.00 0.00 H new ATOM 0 HD2 PHE A 59 3.424 1.231 4.574 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.161 2.682 -0.068 1.00 0.00 H new ATOM 0 HE2 PHE A 59 5.279 2.753 4.045 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.655 3.476 1.721 1.00 0.00 H new ATOM 889 N LEU A 60 3.130 -1.535 4.754 1.00 0.00 N ATOM 890 CA LEU A 60 4.264 -1.856 5.614 1.00 0.00 C ATOM 891 C LEU A 60 4.928 -3.158 5.178 1.00 0.00 C ATOM 892 O LEU A 60 6.148 -3.299 5.253 1.00 0.00 O ATOM 893 CB LEU A 60 3.809 -1.964 7.071 1.00 0.00 C ATOM 894 CG LEU A 60 3.652 -0.644 7.826 1.00 0.00 C ATOM 895 CD1 LEU A 60 4.940 0.163 7.763 1.00 0.00 C ATOM 896 CD2 LEU A 60 2.490 0.159 7.260 1.00 0.00 C ATOM 0 H LEU A 60 2.307 -1.194 5.251 1.00 0.00 H new ATOM 0 HA LEU A 60 4.994 -1.052 5.526 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.854 -2.488 7.094 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.526 -2.584 7.609 1.00 0.00 H new ATOM 0 HG LEU A 60 3.438 -0.868 8.871 1.00 0.00 H new ATOM 0 HD11 LEU A 60 4.810 1.099 8.306 1.00 0.00 H new ATOM 0 HD12 LEU A 60 5.750 -0.409 8.215 1.00 0.00 H new ATOM 0 HD13 LEU A 60 5.184 0.378 6.723 1.00 0.00 H new ATOM 0 HD21 LEU A 60 2.393 1.095 7.809 1.00 0.00 H new ATOM 0 HD22 LEU A 60 2.674 0.373 6.207 1.00 0.00 H new ATOM 0 HD23 LEU A 60 1.569 -0.416 7.357 1.00 0.00 H new