USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 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 44 SER OG : rot -66:sc= 1.27 USER MOD Set 1.2: A 52 GLN : amide:sc= -1.61! C(o=-0.34!,f=-3.4!) USER MOD Single : A 22 THR OG1 : rot -92:sc= 0.0685 USER MOD Single : A 24 GLN : amide:sc= -0.0781 X(o=-0.078,f=0) USER MOD Single : A 26 THR OG1 : rot 88:sc= 1.25 USER MOD Single : A 35 MET CE :methyl -173:sc= 0 (180deg=-0.071) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.0346 X(o=-0.035,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 HIS : no HE2:sc= -3.94! C(o=-3.9!,f=-4.6!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.979 USER MOD Single : A 55 CYS SG : rot 129:sc= -5.9! USER MOD Single : A 58 HIS :FLIP no HD1:sc= -1.02 F(o=-3.6!,f=-1) USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.652 -9.230 -4.130 1.00 0.00 N ATOM 273 CA THR A 22 -3.400 -9.610 -5.514 1.00 0.00 C ATOM 274 C THR A 22 -2.748 -8.469 -6.287 1.00 0.00 C ATOM 275 O THR A 22 -2.686 -7.338 -5.806 1.00 0.00 O ATOM 276 CB THR A 22 -4.700 -10.022 -6.229 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.635 -8.937 -6.210 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.319 -11.243 -5.566 1.00 0.00 C ATOM 0 HA THR A 22 -2.722 -10.463 -5.489 1.00 0.00 H new ATOM 0 HB THR A 22 -4.457 -10.273 -7.261 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.209 -9.014 -5.419 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.236 -11.515 -6.089 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.617 -12.075 -5.608 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.549 -11.015 -4.525 1.00 0.00 H new ATOM 286 N GLU A 23 -2.264 -8.774 -7.487 1.00 0.00 N ATOM 287 CA GLU A 23 -1.616 -7.772 -8.326 1.00 0.00 C ATOM 288 C GLU A 23 -2.485 -6.524 -8.452 1.00 0.00 C ATOM 289 O GLU A 23 -1.979 -5.403 -8.467 1.00 0.00 O ATOM 290 CB GLU A 23 -1.326 -8.347 -9.714 1.00 0.00 C ATOM 291 CG GLU A 23 -0.720 -7.339 -10.676 1.00 0.00 C ATOM 292 CD GLU A 23 0.793 -7.283 -10.586 1.00 0.00 C ATOM 293 OE1 GLU A 23 1.307 -6.738 -9.587 1.00 0.00 O ATOM 294 OE2 GLU A 23 1.462 -7.784 -11.513 1.00 0.00 O ATOM 0 H GLU A 23 -2.308 -9.706 -7.900 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.675 -7.492 -7.853 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.647 -9.194 -9.613 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.253 -8.731 -10.140 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.010 -7.595 -11.695 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.130 -6.351 -10.466 1.00 0.00 H new ATOM 301 N GLN A 24 -3.795 -6.729 -8.543 1.00 0.00 N ATOM 302 CA GLN A 24 -4.734 -5.621 -8.669 1.00 0.00 C ATOM 303 C GLN A 24 -4.743 -4.768 -7.404 1.00 0.00 C ATOM 304 O GLN A 24 -4.321 -3.613 -7.421 1.00 0.00 O ATOM 305 CB GLN A 24 -6.142 -6.147 -8.954 1.00 0.00 C ATOM 306 CG GLN A 24 -7.046 -5.131 -9.632 1.00 0.00 C ATOM 307 CD GLN A 24 -8.334 -5.745 -10.144 1.00 0.00 C ATOM 308 OE1 GLN A 24 -9.428 -5.309 -9.786 1.00 0.00 O ATOM 309 NE2 GLN A 24 -8.210 -6.764 -10.986 1.00 0.00 N ATOM 0 H GLN A 24 -4.230 -7.652 -8.532 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.411 -4.998 -9.503 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.069 -7.033 -9.584 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.601 -6.460 -8.016 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.283 -4.334 -8.927 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.511 -4.672 -10.464 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.283 -7.093 -11.256 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.042 -7.218 -11.363 1.00 0.00 H new ATOM 318 N GLU A 25 -5.228 -5.347 -6.310 1.00 0.00 N ATOM 319 CA GLU A 25 -5.293 -4.638 -5.037 1.00 0.00 C ATOM 320 C GLU A 25 -3.965 -3.952 -4.728 1.00 0.00 C ATOM 321 O GLU A 25 -3.917 -2.745 -4.488 1.00 0.00 O ATOM 322 CB GLU A 25 -5.655 -5.605 -3.908 1.00 0.00 C ATOM 323 CG GLU A 25 -7.150 -5.830 -3.754 1.00 0.00 C ATOM 324 CD GLU A 25 -7.733 -6.659 -4.882 1.00 0.00 C ATOM 325 OE1 GLU A 25 -7.929 -6.107 -5.985 1.00 0.00 O ATOM 326 OE2 GLU A 25 -7.996 -7.860 -4.661 1.00 0.00 O ATOM 0 H GLU A 25 -5.581 -6.303 -6.279 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.067 -3.875 -5.114 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.169 -6.563 -4.092 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.256 -5.220 -2.970 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.343 -6.329 -2.804 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -7.657 -4.866 -3.717 1.00 0.00 H new ATOM 333 N THR A 26 -2.887 -4.731 -4.736 1.00 0.00 N ATOM 334 CA THR A 26 -1.559 -4.200 -4.455 1.00 0.00 C ATOM 335 C THR A 26 -1.336 -2.871 -5.167 1.00 0.00 C ATOM 336 O THR A 26 -1.117 -1.841 -4.528 1.00 0.00 O ATOM 337 CB THR A 26 -0.458 -5.189 -4.880 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.724 -6.485 -4.331 1.00 0.00 O ATOM 339 CG2 THR A 26 0.909 -4.708 -4.419 1.00 0.00 C ATOM 0 H THR A 26 -2.908 -5.731 -4.934 1.00 0.00 H new ATOM 0 HA THR A 26 -1.502 -4.045 -3.378 1.00 0.00 H new ATOM 0 HB THR A 26 -0.456 -5.250 -5.968 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.296 -6.990 -4.946 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.670 -5.423 -4.731 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.121 -3.735 -4.863 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.917 -4.621 -3.333 1.00 0.00 H new ATOM 347 N LEU A 27 -1.394 -2.900 -6.494 1.00 0.00 N ATOM 348 CA LEU A 27 -1.199 -1.696 -7.295 1.00 0.00 C ATOM 349 C LEU A 27 -2.108 -0.569 -6.814 1.00 0.00 C ATOM 350 O LEU A 27 -1.649 0.540 -6.539 1.00 0.00 O ATOM 351 CB LEU A 27 -1.470 -1.991 -8.771 1.00 0.00 C ATOM 352 CG LEU A 27 -0.418 -2.836 -9.490 1.00 0.00 C ATOM 353 CD1 LEU A 27 -0.902 -3.223 -10.879 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.903 -2.084 -9.575 1.00 0.00 C ATOM 0 H LEU A 27 -1.574 -3.744 -7.038 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.163 -1.377 -7.180 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.431 -2.500 -8.849 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.568 -1.042 -9.299 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.258 -3.748 -8.915 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.140 -3.824 -11.375 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.823 -3.801 -10.796 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.091 -2.322 -11.463 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.640 -2.700 -10.090 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.758 -1.155 -10.127 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.258 -1.857 -8.570 1.00 0.00 H new ATOM 366 N LEU A 28 -3.400 -0.862 -6.714 1.00 0.00 N ATOM 367 CA LEU A 28 -4.376 0.126 -6.265 1.00 0.00 C ATOM 368 C LEU A 28 -3.877 0.857 -5.022 1.00 0.00 C ATOM 369 O LEU A 28 -3.901 2.087 -4.961 1.00 0.00 O ATOM 370 CB LEU A 28 -5.716 -0.549 -5.969 1.00 0.00 C ATOM 371 CG LEU A 28 -6.646 -0.748 -7.167 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.723 -1.771 -6.842 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.272 0.576 -7.581 1.00 0.00 C ATOM 0 H LEU A 28 -3.796 -1.775 -6.938 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.512 0.855 -7.064 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.518 -1.523 -5.522 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.242 0.044 -5.221 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.056 -1.125 -8.003 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.375 -1.900 -7.706 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.256 -2.724 -6.595 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.311 -1.423 -5.992 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.931 0.416 -8.435 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.848 0.982 -6.749 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.486 1.280 -7.856 1.00 0.00 H new ATOM 385 N LEU A 29 -3.424 0.093 -4.035 1.00 0.00 N ATOM 386 CA LEU A 29 -2.916 0.668 -2.794 1.00 0.00 C ATOM 387 C LEU A 29 -1.868 1.739 -3.078 1.00 0.00 C ATOM 388 O LEU A 29 -1.929 2.842 -2.534 1.00 0.00 O ATOM 389 CB LEU A 29 -2.317 -0.427 -1.909 1.00 0.00 C ATOM 390 CG LEU A 29 -1.560 0.052 -0.669 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.532 0.522 0.401 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.665 -1.055 -0.131 1.00 0.00 C ATOM 0 H LEU A 29 -3.398 -0.926 -4.069 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.751 1.134 -2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.122 -1.087 -1.586 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.638 -1.026 -2.516 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.930 0.895 -0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.975 0.859 1.275 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.131 1.346 0.012 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.188 -0.301 0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.134 -0.697 0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.275 -1.918 0.138 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.056 -1.344 -0.896 1.00 0.00 H new ATOM 404 N LEU A 30 -0.909 1.407 -3.935 1.00 0.00 N ATOM 405 CA LEU A 30 0.153 2.342 -4.294 1.00 0.00 C ATOM 406 C LEU A 30 -0.418 3.571 -4.995 1.00 0.00 C ATOM 407 O LEU A 30 -0.142 4.704 -4.602 1.00 0.00 O ATOM 408 CB LEU A 30 1.178 1.656 -5.198 1.00 0.00 C ATOM 409 CG LEU A 30 1.931 0.475 -4.584 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.648 -0.321 -5.663 1.00 0.00 C ATOM 411 CD2 LEU A 30 2.918 0.961 -3.532 1.00 0.00 C ATOM 0 H LEU A 30 -0.844 0.498 -4.394 1.00 0.00 H new ATOM 0 HA LEU A 30 0.645 2.665 -3.377 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.666 1.308 -6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.908 2.400 -5.516 1.00 0.00 H new ATOM 0 HG LEU A 30 1.207 -0.180 -4.100 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.178 -1.157 -5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.920 -0.701 -6.380 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.361 0.323 -6.177 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.445 0.107 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.637 1.638 -3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.380 1.486 -2.743 1.00 0.00 H new ATOM 423 N GLU A 31 -1.216 3.337 -6.032 1.00 0.00 N ATOM 424 CA GLU A 31 -1.827 4.426 -6.786 1.00 0.00 C ATOM 425 C GLU A 31 -2.459 5.449 -5.847 1.00 0.00 C ATOM 426 O GLU A 31 -2.230 6.651 -5.977 1.00 0.00 O ATOM 427 CB GLU A 31 -2.883 3.880 -7.749 1.00 0.00 C ATOM 428 CG GLU A 31 -3.398 4.913 -8.736 1.00 0.00 C ATOM 429 CD GLU A 31 -2.504 5.056 -9.952 1.00 0.00 C ATOM 430 OE1 GLU A 31 -1.514 5.812 -9.876 1.00 0.00 O ATOM 431 OE2 GLU A 31 -2.795 4.409 -10.981 1.00 0.00 O ATOM 0 H GLU A 31 -1.454 2.404 -6.369 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.044 4.921 -7.361 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.460 3.041 -8.302 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.722 3.491 -7.172 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.401 4.633 -9.058 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.481 5.878 -8.236 1.00 0.00 H new ATOM 438 N ALA A 32 -3.257 4.963 -4.902 1.00 0.00 N ATOM 439 CA ALA A 32 -3.922 5.834 -3.941 1.00 0.00 C ATOM 440 C ALA A 32 -2.926 6.408 -2.939 1.00 0.00 C ATOM 441 O ALA A 32 -3.105 7.518 -2.436 1.00 0.00 O ATOM 442 CB ALA A 32 -5.024 5.076 -3.216 1.00 0.00 C ATOM 0 H ALA A 32 -3.459 3.970 -4.781 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.367 6.665 -4.489 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.512 5.739 -2.501 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.757 4.719 -3.940 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.593 4.226 -2.687 1.00 0.00 H new ATOM 448 N LEU A 33 -1.876 5.646 -2.653 1.00 0.00 N ATOM 449 CA LEU A 33 -0.851 6.079 -1.710 1.00 0.00 C ATOM 450 C LEU A 33 -0.181 7.364 -2.186 1.00 0.00 C ATOM 451 O LEU A 33 0.560 8.002 -1.439 1.00 0.00 O ATOM 452 CB LEU A 33 0.198 4.981 -1.527 1.00 0.00 C ATOM 453 CG LEU A 33 -0.073 3.973 -0.410 1.00 0.00 C ATOM 454 CD1 LEU A 33 1.014 2.910 -0.374 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.173 4.680 0.934 1.00 0.00 C ATOM 0 H LEU A 33 -1.712 4.725 -3.061 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.333 6.276 -0.752 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.292 4.436 -2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.161 5.455 -1.336 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.025 3.483 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.804 2.202 0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 33 1.039 2.382 -1.327 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.980 3.383 -0.196 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.366 3.947 1.717 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.763 5.197 1.144 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.988 5.403 0.905 1.00 0.00 H new ATOM 467 N GLU A 34 -0.448 7.737 -3.434 1.00 0.00 N ATOM 468 CA GLU A 34 0.129 8.947 -4.009 1.00 0.00 C ATOM 469 C GLU A 34 -0.810 10.136 -3.829 1.00 0.00 C ATOM 470 O GLU A 34 -0.366 11.271 -3.661 1.00 0.00 O ATOM 471 CB GLU A 34 0.428 8.740 -5.495 1.00 0.00 C ATOM 472 CG GLU A 34 1.789 8.117 -5.761 1.00 0.00 C ATOM 473 CD GLU A 34 2.918 9.126 -5.679 1.00 0.00 C ATOM 474 OE1 GLU A 34 2.764 10.236 -6.228 1.00 0.00 O ATOM 475 OE2 GLU A 34 3.956 8.804 -5.064 1.00 0.00 O ATOM 0 H GLU A 34 -1.059 7.219 -4.065 1.00 0.00 H new ATOM 0 HA GLU A 34 1.061 9.159 -3.484 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.344 8.104 -5.927 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.372 9.701 -6.006 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.967 7.319 -5.040 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.788 7.658 -6.750 1.00 0.00 H new ATOM 482 N MET A 35 -2.111 9.866 -3.866 1.00 0.00 N ATOM 483 CA MET A 35 -3.113 10.913 -3.706 1.00 0.00 C ATOM 484 C MET A 35 -3.640 10.947 -2.275 1.00 0.00 C ATOM 485 O MET A 35 -3.587 11.981 -1.608 1.00 0.00 O ATOM 486 CB MET A 35 -4.270 10.694 -4.683 1.00 0.00 C ATOM 487 CG MET A 35 -3.868 10.834 -6.142 1.00 0.00 C ATOM 488 SD MET A 35 -5.289 10.986 -7.242 1.00 0.00 S ATOM 489 CE MET A 35 -6.041 9.372 -7.048 1.00 0.00 C ATOM 0 H MET A 35 -2.496 8.932 -4.005 1.00 0.00 H new ATOM 0 HA MET A 35 -2.640 11.871 -3.923 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.686 9.699 -4.523 1.00 0.00 H new ATOM 0 HB3 MET A 35 -5.062 11.410 -4.462 1.00 0.00 H new ATOM 0 HG2 MET A 35 -3.229 11.710 -6.257 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.276 9.967 -6.437 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.861 9.265 -7.758 1.00 0.00 H new ATOM 0 HE2 MET A 35 -5.296 8.599 -7.234 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.425 9.269 -6.033 1.00 0.00 H new ATOM 499 N TYR A 36 -4.149 9.812 -1.809 1.00 0.00 N ATOM 500 CA TYR A 36 -4.689 9.714 -0.458 1.00 0.00 C ATOM 501 C TYR A 36 -3.638 9.180 0.510 1.00 0.00 C ATOM 502 O TYR A 36 -3.959 8.480 1.471 1.00 0.00 O ATOM 503 CB TYR A 36 -5.920 8.806 -0.443 1.00 0.00 C ATOM 504 CG TYR A 36 -6.912 9.113 -1.543 1.00 0.00 C ATOM 505 CD1 TYR A 36 -7.559 10.341 -1.598 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.202 8.174 -2.525 1.00 0.00 C ATOM 507 CE1 TYR A 36 -8.467 10.625 -2.600 1.00 0.00 C ATOM 508 CE2 TYR A 36 -8.106 8.451 -3.532 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.736 9.677 -3.565 1.00 0.00 C ATOM 510 OH TYR A 36 -9.639 9.956 -4.566 1.00 0.00 O ATOM 0 H TYR A 36 -4.199 8.947 -2.347 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.980 10.714 -0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.597 7.769 -0.535 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.419 8.900 0.522 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.349 11.086 -0.845 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.713 7.212 -2.501 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.963 11.584 -2.627 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.318 7.711 -4.290 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.713 9.183 -5.164 1.00 0.00 H new ATOM 520 N LYS A 37 -2.379 9.515 0.250 1.00 0.00 N ATOM 521 CA LYS A 37 -1.278 9.073 1.098 1.00 0.00 C ATOM 522 C LYS A 37 -1.687 9.079 2.568 1.00 0.00 C ATOM 523 O LYS A 37 -1.639 8.048 3.239 1.00 0.00 O ATOM 524 CB LYS A 37 -0.056 9.972 0.894 1.00 0.00 C ATOM 525 CG LYS A 37 -0.393 11.452 0.837 1.00 0.00 C ATOM 526 CD LYS A 37 0.691 12.244 0.126 1.00 0.00 C ATOM 527 CE LYS A 37 0.605 12.076 -1.383 1.00 0.00 C ATOM 528 NZ LYS A 37 1.665 12.848 -2.089 1.00 0.00 N ATOM 0 H LYS A 37 -2.095 10.092 -0.542 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.022 8.052 0.814 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.651 9.800 1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.445 9.686 -0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.343 11.590 0.321 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.521 11.836 1.849 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.599 13.300 0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.670 11.916 0.474 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.695 11.020 -1.636 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.375 12.404 -1.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.572 12.707 -3.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.564 13.859 -1.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.601 12.518 -1.778 1.00 0.00 H new ATOM 542 N ASP A 38 -2.089 10.245 3.060 1.00 0.00 N ATOM 543 CA ASP A 38 -2.509 10.384 4.450 1.00 0.00 C ATOM 544 C ASP A 38 -3.973 9.992 4.617 1.00 0.00 C ATOM 545 O ASP A 38 -4.320 9.212 5.504 1.00 0.00 O ATOM 546 CB ASP A 38 -2.295 11.821 4.928 1.00 0.00 C ATOM 547 CG ASP A 38 -2.704 12.845 3.887 1.00 0.00 C ATOM 548 OD1 ASP A 38 -3.893 13.229 3.867 1.00 0.00 O ATOM 549 OD2 ASP A 38 -1.836 13.262 3.092 1.00 0.00 O ATOM 0 H ASP A 38 -2.133 11.108 2.518 1.00 0.00 H new ATOM 0 HA ASP A 38 -1.901 9.713 5.057 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.868 11.986 5.841 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.244 11.964 5.181 1.00 0.00 H new ATOM 554 N ASP A 39 -4.828 10.538 3.760 1.00 0.00 N ATOM 555 CA ASP A 39 -6.256 10.245 3.812 1.00 0.00 C ATOM 556 C ASP A 39 -6.511 8.751 3.639 1.00 0.00 C ATOM 557 O ASP A 39 -6.899 8.299 2.562 1.00 0.00 O ATOM 558 CB ASP A 39 -7.000 11.031 2.731 1.00 0.00 C ATOM 559 CG ASP A 39 -6.762 12.525 2.835 1.00 0.00 C ATOM 560 OD1 ASP A 39 -7.315 13.151 3.764 1.00 0.00 O ATOM 561 OD2 ASP A 39 -6.024 13.068 1.988 1.00 0.00 O ATOM 0 H ASP A 39 -4.557 11.186 3.020 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.628 10.548 4.791 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.682 10.683 1.748 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.068 10.830 2.810 1.00 0.00 H new ATOM 566 N TRP A 40 -6.289 7.991 4.705 1.00 0.00 N ATOM 567 CA TRP A 40 -6.493 6.547 4.670 1.00 0.00 C ATOM 568 C TRP A 40 -7.942 6.211 4.333 1.00 0.00 C ATOM 569 O TRP A 40 -8.224 5.176 3.730 1.00 0.00 O ATOM 570 CB TRP A 40 -6.112 5.925 6.014 1.00 0.00 C ATOM 571 CG TRP A 40 -4.648 6.025 6.321 1.00 0.00 C ATOM 572 CD1 TRP A 40 -4.041 6.946 7.125 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.609 5.173 5.826 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.686 6.719 7.160 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.396 5.636 6.372 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.585 4.064 4.977 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.175 5.028 6.095 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.372 3.461 4.702 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.180 3.944 5.260 1.00 0.00 C ATOM 0 H TRP A 40 -5.968 8.350 5.604 1.00 0.00 H new ATOM 0 HA TRP A 40 -5.852 6.133 3.891 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.677 6.416 6.807 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.406 4.875 6.017 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.551 7.737 7.656 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -2.006 7.268 7.687 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.498 3.684 4.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.256 5.399 6.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.342 2.603 4.046 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.248 3.451 5.026 1.00 0.00 H new ATOM 590 N ASN A 41 -8.856 7.092 4.725 1.00 0.00 N ATOM 591 CA ASN A 41 -10.276 6.887 4.463 1.00 0.00 C ATOM 592 C ASN A 41 -10.513 6.522 3.001 1.00 0.00 C ATOM 593 O ASN A 41 -11.068 5.466 2.696 1.00 0.00 O ATOM 594 CB ASN A 41 -11.069 8.147 4.821 1.00 0.00 C ATOM 595 CG ASN A 41 -12.481 7.832 5.273 1.00 0.00 C ATOM 596 OD1 ASN A 41 -12.811 7.962 6.452 1.00 0.00 O ATOM 597 ND2 ASN A 41 -13.324 7.415 4.335 1.00 0.00 N ATOM 0 H ASN A 41 -8.639 7.954 5.225 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.619 6.060 5.085 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.549 8.688 5.612 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -11.107 8.808 3.955 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -14.288 7.188 4.580 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -13.008 7.322 3.370 1.00 0.00 H new ATOM 604 N LYS A 42 -10.089 7.402 2.101 1.00 0.00 N ATOM 605 CA LYS A 42 -10.253 7.173 0.670 1.00 0.00 C ATOM 606 C LYS A 42 -9.542 5.893 0.240 1.00 0.00 C ATOM 607 O LYS A 42 -10.089 5.094 -0.521 1.00 0.00 O ATOM 608 CB LYS A 42 -9.708 8.363 -0.123 1.00 0.00 C ATOM 609 CG LYS A 42 -10.718 9.482 -0.310 1.00 0.00 C ATOM 610 CD LYS A 42 -11.105 10.111 1.018 1.00 0.00 C ATOM 611 CE LYS A 42 -12.053 11.284 0.824 1.00 0.00 C ATOM 612 NZ LYS A 42 -12.120 12.150 2.034 1.00 0.00 N ATOM 0 H LYS A 42 -9.629 8.281 2.337 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.318 7.064 0.464 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.830 8.759 0.388 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.377 8.016 -1.102 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.300 10.245 -0.967 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -11.609 9.091 -0.802 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -11.577 9.361 1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.208 10.449 1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.726 11.878 -0.030 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -13.050 10.910 0.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.777 12.938 1.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.456 11.590 2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -11.174 12.528 2.244 1.00 0.00 H new ATOM 626 N VAL A 43 -8.322 5.705 0.731 1.00 0.00 N ATOM 627 CA VAL A 43 -7.538 4.521 0.399 1.00 0.00 C ATOM 628 C VAL A 43 -8.404 3.267 0.415 1.00 0.00 C ATOM 629 O VAL A 43 -8.432 2.508 -0.553 1.00 0.00 O ATOM 630 CB VAL A 43 -6.363 4.334 1.378 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.577 3.078 1.033 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.461 5.558 1.367 1.00 0.00 C ATOM 0 H VAL A 43 -7.854 6.357 1.360 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.143 4.673 -0.606 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.765 4.217 2.384 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.751 2.962 1.735 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.233 2.210 1.097 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.184 3.162 0.020 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.636 5.409 2.064 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.064 5.709 0.363 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -6.035 6.435 1.666 1.00 0.00 H new ATOM 642 N SER A 44 -9.110 3.055 1.521 1.00 0.00 N ATOM 643 CA SER A 44 -9.975 1.890 1.665 1.00 0.00 C ATOM 644 C SER A 44 -10.937 1.779 0.486 1.00 0.00 C ATOM 645 O SER A 44 -11.214 0.684 -0.001 1.00 0.00 O ATOM 646 CB SER A 44 -10.762 1.972 2.974 1.00 0.00 C ATOM 647 OG SER A 44 -11.779 2.955 2.898 1.00 0.00 O ATOM 0 H SER A 44 -9.100 3.675 2.331 1.00 0.00 H new ATOM 0 HA SER A 44 -9.345 1.000 1.683 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.206 1.002 3.196 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.085 2.208 3.795 1.00 0.00 H new ATOM 0 HG SER A 44 -11.371 3.842 2.811 1.00 0.00 H new ATOM 653 N GLU A 45 -11.443 2.923 0.034 1.00 0.00 N ATOM 654 CA GLU A 45 -12.375 2.954 -1.088 1.00 0.00 C ATOM 655 C GLU A 45 -11.655 2.666 -2.402 1.00 0.00 C ATOM 656 O GLU A 45 -12.046 1.773 -3.154 1.00 0.00 O ATOM 657 CB GLU A 45 -13.072 4.314 -1.162 1.00 0.00 C ATOM 658 CG GLU A 45 -13.949 4.615 0.041 1.00 0.00 C ATOM 659 CD GLU A 45 -14.289 6.088 0.161 1.00 0.00 C ATOM 660 OE1 GLU A 45 -14.844 6.651 -0.806 1.00 0.00 O ATOM 661 OE2 GLU A 45 -14.000 6.678 1.223 1.00 0.00 O ATOM 0 H GLU A 45 -11.224 3.839 0.427 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.124 2.178 -0.927 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.317 5.095 -1.255 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.682 4.351 -2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.871 4.038 -0.033 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -13.440 4.288 0.948 1.00 0.00 H new ATOM 668 N HIS A 46 -10.601 3.430 -2.672 1.00 0.00 N ATOM 669 CA HIS A 46 -9.825 3.257 -3.895 1.00 0.00 C ATOM 670 C HIS A 46 -9.548 1.781 -4.159 1.00 0.00 C ATOM 671 O HIS A 46 -9.761 1.287 -5.266 1.00 0.00 O ATOM 672 CB HIS A 46 -8.507 4.027 -3.801 1.00 0.00 C ATOM 673 CG HIS A 46 -7.709 4.004 -5.068 1.00 0.00 C ATOM 674 ND1 HIS A 46 -7.935 4.872 -6.116 1.00 0.00 N ATOM 675 CD2 HIS A 46 -6.680 3.213 -5.452 1.00 0.00 C ATOM 676 CE1 HIS A 46 -7.081 4.614 -7.090 1.00 0.00 C ATOM 677 NE2 HIS A 46 -6.308 3.612 -6.712 1.00 0.00 N ATOM 0 H HIS A 46 -10.265 4.174 -2.061 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.410 3.652 -4.726 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.719 5.062 -3.533 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -7.906 3.606 -2.995 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -8.650 5.599 -6.136 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.234 2.416 -4.875 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.024 5.134 -8.035 1.00 0.00 H new ATOM 686 N VAL A 47 -9.071 1.081 -3.135 1.00 0.00 N ATOM 687 CA VAL A 47 -8.764 -0.340 -3.256 1.00 0.00 C ATOM 688 C VAL A 47 -9.997 -1.134 -3.673 1.00 0.00 C ATOM 689 O VAL A 47 -10.044 -1.698 -4.765 1.00 0.00 O ATOM 690 CB VAL A 47 -8.222 -0.912 -1.932 1.00 0.00 C ATOM 691 CG1 VAL A 47 -7.958 -2.404 -2.064 1.00 0.00 C ATOM 692 CG2 VAL A 47 -6.961 -0.174 -1.510 1.00 0.00 C ATOM 0 H VAL A 47 -8.889 1.475 -2.212 1.00 0.00 H new ATOM 0 HA VAL A 47 -7.997 -0.434 -4.025 1.00 0.00 H new ATOM 0 HB VAL A 47 -8.976 -0.768 -1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.576 -2.791 -1.119 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -8.886 -2.917 -2.317 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.223 -2.575 -2.850 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.592 -0.591 -0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.199 -0.285 -2.282 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.187 0.883 -1.372 1.00 0.00 H new ATOM 702 N GLY A 48 -10.994 -1.174 -2.795 1.00 0.00 N ATOM 703 CA GLY A 48 -12.214 -1.902 -3.090 1.00 0.00 C ATOM 704 C GLY A 48 -12.748 -2.652 -1.886 1.00 0.00 C ATOM 705 O GLY A 48 -13.660 -2.181 -1.207 1.00 0.00 O ATOM 0 H GLY A 48 -10.979 -0.715 -1.884 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -12.973 -1.205 -3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.026 -2.607 -3.899 1.00 0.00 H new ATOM 709 N SER A 49 -12.180 -3.824 -1.621 1.00 0.00 N ATOM 710 CA SER A 49 -12.608 -4.643 -0.494 1.00 0.00 C ATOM 711 C SER A 49 -11.578 -4.600 0.632 1.00 0.00 C ATOM 712 O SER A 49 -11.272 -5.621 1.247 1.00 0.00 O ATOM 713 CB SER A 49 -12.829 -6.089 -0.942 1.00 0.00 C ATOM 714 OG SER A 49 -11.643 -6.642 -1.485 1.00 0.00 O ATOM 0 H SER A 49 -11.422 -4.227 -2.172 1.00 0.00 H new ATOM 0 HA SER A 49 -13.548 -4.238 -0.119 1.00 0.00 H new ATOM 0 HB2 SER A 49 -13.159 -6.689 -0.094 1.00 0.00 H new ATOM 0 HB3 SER A 49 -13.625 -6.125 -1.686 1.00 0.00 H new ATOM 0 HG SER A 49 -11.810 -7.567 -1.762 1.00 0.00 H new ATOM 720 N ARG A 50 -11.048 -3.410 0.895 1.00 0.00 N ATOM 721 CA ARG A 50 -10.052 -3.232 1.944 1.00 0.00 C ATOM 722 C ARG A 50 -10.439 -2.084 2.872 1.00 0.00 C ATOM 723 O ARG A 50 -11.216 -1.204 2.499 1.00 0.00 O ATOM 724 CB ARG A 50 -8.676 -2.966 1.331 1.00 0.00 C ATOM 725 CG ARG A 50 -7.915 -4.232 0.971 1.00 0.00 C ATOM 726 CD ARG A 50 -7.486 -4.997 2.214 1.00 0.00 C ATOM 727 NE ARG A 50 -8.516 -5.929 2.665 1.00 0.00 N ATOM 728 CZ ARG A 50 -8.914 -6.982 1.960 1.00 0.00 C ATOM 729 NH1 ARG A 50 -8.371 -7.235 0.777 1.00 0.00 N ATOM 730 NH2 ARG A 50 -9.856 -7.784 2.438 1.00 0.00 N ATOM 0 H ARG A 50 -11.292 -2.555 0.396 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.009 -4.150 2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.798 -2.358 0.434 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -8.081 -2.382 2.033 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.542 -4.870 0.348 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.036 -3.974 0.380 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.568 -5.545 2.003 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.260 -4.292 3.014 1.00 0.00 H new ATOM 0 HE ARG A 50 -8.954 -5.762 3.571 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -7.646 -6.620 0.407 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -8.678 -8.044 0.237 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -10.276 -7.592 3.348 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -10.161 -8.592 1.896 1.00 0.00 H new ATOM 744 N THR A 51 -9.891 -2.098 4.083 1.00 0.00 N ATOM 745 CA THR A 51 -10.180 -1.060 5.064 1.00 0.00 C ATOM 746 C THR A 51 -8.937 -0.230 5.367 1.00 0.00 C ATOM 747 O THR A 51 -7.813 -0.716 5.252 1.00 0.00 O ATOM 748 CB THR A 51 -10.714 -1.661 6.378 1.00 0.00 C ATOM 749 OG1 THR A 51 -9.762 -2.583 6.918 1.00 0.00 O ATOM 750 CG2 THR A 51 -12.040 -2.370 6.148 1.00 0.00 C ATOM 0 H THR A 51 -9.244 -2.817 4.408 1.00 0.00 H new ATOM 0 HA THR A 51 -10.946 -0.418 4.629 1.00 0.00 H new ATOM 0 HB THR A 51 -10.872 -0.848 7.086 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.109 -2.959 7.754 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.398 -2.787 7.090 1.00 0.00 H new ATOM 0 HG22 THR A 51 -12.771 -1.658 5.765 1.00 0.00 H new ATOM 0 HG23 THR A 51 -11.902 -3.174 5.425 1.00 0.00 H new ATOM 758 N GLN A 52 -9.149 1.024 5.755 1.00 0.00 N ATOM 759 CA GLN A 52 -8.045 1.921 6.075 1.00 0.00 C ATOM 760 C GLN A 52 -6.950 1.185 6.840 1.00 0.00 C ATOM 761 O GLN A 52 -5.803 1.125 6.398 1.00 0.00 O ATOM 762 CB GLN A 52 -8.547 3.110 6.896 1.00 0.00 C ATOM 763 CG GLN A 52 -9.701 3.855 6.245 1.00 0.00 C ATOM 764 CD GLN A 52 -11.052 3.264 6.600 1.00 0.00 C ATOM 765 OE1 GLN A 52 -11.137 2.277 7.332 1.00 0.00 O ATOM 766 NE2 GLN A 52 -12.116 3.866 6.083 1.00 0.00 N ATOM 0 H GLN A 52 -10.074 1.441 5.855 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.625 2.288 5.138 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.862 2.756 7.878 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.722 3.804 7.057 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.674 4.900 6.553 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.575 3.838 5.162 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.999 4.681 5.481 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -13.051 3.513 6.287 1.00 0.00 H new ATOM 775 N ASP A 53 -7.312 0.628 7.991 1.00 0.00 N ATOM 776 CA ASP A 53 -6.360 -0.104 8.818 1.00 0.00 C ATOM 777 C ASP A 53 -5.587 -1.122 7.985 1.00 0.00 C ATOM 778 O ASP A 53 -4.357 -1.149 8.009 1.00 0.00 O ATOM 779 CB ASP A 53 -7.086 -0.811 9.964 1.00 0.00 C ATOM 780 CG ASP A 53 -8.192 0.038 10.560 1.00 0.00 C ATOM 781 OD1 ASP A 53 -7.944 1.232 10.828 1.00 0.00 O ATOM 782 OD2 ASP A 53 -9.306 -0.492 10.758 1.00 0.00 O ATOM 0 H ASP A 53 -8.257 0.670 8.372 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.651 0.612 9.234 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.507 -1.748 9.600 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.368 -1.066 10.743 1.00 0.00 H new ATOM 787 N GLU A 54 -6.316 -1.956 7.252 1.00 0.00 N ATOM 788 CA GLU A 54 -5.698 -2.976 6.414 1.00 0.00 C ATOM 789 C GLU A 54 -4.625 -2.366 5.516 1.00 0.00 C ATOM 790 O GLU A 54 -3.443 -2.691 5.635 1.00 0.00 O ATOM 791 CB GLU A 54 -6.756 -3.676 5.559 1.00 0.00 C ATOM 792 CG GLU A 54 -7.664 -4.602 6.351 1.00 0.00 C ATOM 793 CD GLU A 54 -6.939 -5.833 6.861 1.00 0.00 C ATOM 794 OE1 GLU A 54 -6.114 -6.391 6.108 1.00 0.00 O ATOM 795 OE2 GLU A 54 -7.198 -6.237 8.014 1.00 0.00 O ATOM 0 H GLU A 54 -7.335 -1.946 7.221 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.226 -3.710 7.068 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.366 -2.922 5.061 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.258 -4.250 4.778 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.085 -4.057 7.196 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.499 -4.911 5.722 1.00 0.00 H new ATOM 802 N CYS A 55 -5.046 -1.482 4.619 1.00 0.00 N ATOM 803 CA CYS A 55 -4.122 -0.826 3.700 1.00 0.00 C ATOM 804 C CYS A 55 -2.827 -0.446 4.410 1.00 0.00 C ATOM 805 O CYS A 55 -1.733 -0.730 3.921 1.00 0.00 O ATOM 806 CB CYS A 55 -4.770 0.419 3.094 1.00 0.00 C ATOM 807 SG CYS A 55 -6.009 0.064 1.826 1.00 0.00 S ATOM 0 H CYS A 55 -6.021 -1.203 4.508 1.00 0.00 H new ATOM 0 HA CYS A 55 -3.884 -1.528 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.237 0.997 3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.991 1.046 2.660 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.106 0.706 2.099 1.00 0.00 H new ATOM 813 N ILE A 56 -2.958 0.199 5.564 1.00 0.00 N ATOM 814 CA ILE A 56 -1.798 0.618 6.341 1.00 0.00 C ATOM 815 C ILE A 56 -0.873 -0.560 6.627 1.00 0.00 C ATOM 816 O ILE A 56 0.347 -0.454 6.487 1.00 0.00 O ATOM 817 CB ILE A 56 -2.217 1.263 7.675 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.107 2.481 7.421 1.00 0.00 C ATOM 819 CG2 ILE A 56 -0.989 1.656 8.482 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.055 2.785 8.560 1.00 0.00 C ATOM 0 H ILE A 56 -3.856 0.443 5.982 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.267 1.357 5.741 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.788 0.534 8.250 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.476 3.351 7.243 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.685 2.315 6.512 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.302 2.111 9.422 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.391 0.769 8.689 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.394 2.371 7.914 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.654 3.661 8.311 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.712 1.931 8.725 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.483 2.983 9.466 1.00 0.00 H new ATOM 832 N LEU A 57 -1.460 -1.683 7.026 1.00 0.00 N ATOM 833 CA LEU A 57 -0.688 -2.883 7.329 1.00 0.00 C ATOM 834 C LEU A 57 0.011 -3.412 6.081 1.00 0.00 C ATOM 835 O LEU A 57 1.235 -3.542 6.050 1.00 0.00 O ATOM 836 CB LEU A 57 -1.599 -3.964 7.914 1.00 0.00 C ATOM 837 CG LEU A 57 -2.441 -3.551 9.122 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.407 -4.661 9.504 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.547 -3.191 10.299 1.00 0.00 C ATOM 0 H LEU A 57 -2.467 -1.788 7.147 1.00 0.00 H new ATOM 0 HA LEU A 57 0.073 -2.620 8.064 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.271 -4.308 7.128 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.981 -4.815 8.201 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.022 -2.669 8.851 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.998 -4.349 10.365 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.071 -4.870 8.665 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.846 -5.561 9.756 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.164 -2.900 11.149 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.939 -4.054 10.571 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -0.897 -2.361 10.022 1.00 0.00 H new ATOM 851 N HIS A 58 -0.775 -3.712 5.052 1.00 0.00 N ATOM 852 CA HIS A 58 -0.231 -4.224 3.799 1.00 0.00 C ATOM 853 C HIS A 58 0.971 -3.399 3.351 1.00 0.00 C ATOM 854 O HIS A 58 1.985 -3.945 2.916 1.00 0.00 O ATOM 855 CB HIS A 58 -1.305 -4.214 2.710 1.00 0.00 C ATOM 856 CG HIS A 58 -0.841 -4.786 1.406 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.936 -4.305 0.145 1.00 0.00 N flip ATOM 858 CD2 HIS A 58 -0.193 -5.999 1.305 1.00 0.00 C flip ATOM 859 CE1 HIS A 58 -0.349 -5.226 -0.688 1.00 0.00 C flip ATOM 860 NE2 HIS A 58 0.092 -6.239 0.037 1.00 0.00 N flip ATOM 0 H HIS A 58 -1.790 -3.610 5.061 1.00 0.00 H new ATOM 0 HA HIS A 58 0.097 -5.250 3.967 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.169 -4.779 3.058 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.638 -3.189 2.549 1.00 0.00 H new ATOM 0 HD2 HIS A 58 0.044 -6.651 2.133 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -0.262 -5.137 -1.761 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.571 -7.065 -0.321 1.00 0.00 H new ATOM 869 N PHE A 59 0.851 -2.080 3.461 1.00 0.00 N ATOM 870 CA PHE A 59 1.928 -1.179 3.065 1.00 0.00 C ATOM 871 C PHE A 59 3.190 -1.450 3.879 1.00 0.00 C ATOM 872 O PHE A 59 4.228 -1.822 3.330 1.00 0.00 O ATOM 873 CB PHE A 59 1.494 0.278 3.245 1.00 0.00 C ATOM 874 CG PHE A 59 2.630 1.257 3.153 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.071 1.711 1.920 1.00 0.00 C ATOM 876 CD2 PHE A 59 3.256 1.722 4.298 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.115 2.613 1.832 1.00 0.00 C ATOM 878 CE2 PHE A 59 4.300 2.624 4.215 1.00 0.00 C ATOM 879 CZ PHE A 59 4.731 3.069 2.980 1.00 0.00 C ATOM 0 H PHE A 59 0.020 -1.611 3.821 1.00 0.00 H new ATOM 0 HA PHE A 59 2.150 -1.358 2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.751 0.524 2.487 1.00 0.00 H new ATOM 0 HB3 PHE A 59 1.008 0.387 4.215 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.594 1.356 1.018 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.925 1.376 5.266 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.448 2.961 0.865 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.779 2.981 5.115 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.548 3.772 2.913 1.00 0.00 H new ATOM 889 N LEU A 60 3.094 -1.260 5.190 1.00 0.00 N ATOM 890 CA LEU A 60 4.227 -1.484 6.081 1.00 0.00 C ATOM 891 C LEU A 60 4.927 -2.798 5.752 1.00 0.00 C ATOM 892 O LEU A 60 6.154 -2.891 5.808 1.00 0.00 O ATOM 893 CB LEU A 60 3.763 -1.490 7.538 1.00 0.00 C ATOM 894 CG LEU A 60 3.043 -0.230 8.019 1.00 0.00 C ATOM 895 CD1 LEU A 60 2.274 -0.510 9.300 1.00 0.00 C ATOM 896 CD2 LEU A 60 4.037 0.904 8.228 1.00 0.00 C ATOM 0 H LEU A 60 2.243 -0.951 5.660 1.00 0.00 H new ATOM 0 HA LEU A 60 4.937 -0.670 5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 60 3.098 -2.342 7.683 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.633 -1.652 8.175 1.00 0.00 H new ATOM 0 HG LEU A 60 2.331 0.074 7.252 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.768 0.399 9.627 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.536 -1.291 9.118 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.966 -0.839 10.075 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.508 1.793 8.570 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.773 0.609 8.976 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.543 1.122 7.288 1.00 0.00 H new