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 -64:sc= -0.108 USER MOD Set 1.2: A 52 GLN : amide:sc= -1.84! C(o=-1.9!,f=-2.9!) USER MOD Set 2.1: A 26 THR OG1 : rot 76:sc= 0.461 USER MOD Set 2.2: A 58 HIS :FLIP no HD1:sc= -1.31 F(o=-4.3!,f=-0.85) USER MOD Single : A 22 THR OG1 : rot -25:sc= -0.111 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.0151 X(o=-0.015,f=-0.0045) USER MOD Single : A 42 LYS NZ :NH3+ 137:sc= 0.139 (180deg=-0.0403) USER MOD Single : A 46 HIS :FLIP no HD1:sc= -2.61! C(o=-3.4!,f=-2.6!) USER MOD Single : A 49 SER OG : rot -56:sc= 0.12 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.651 USER MOD Single : A 55 CYS SG : rot 74:sc= -0.577 USER MOD ----------------------------------------------------------------- ATOM 272 N THR A 22 -3.410 -9.548 -3.469 1.00 0.00 N ATOM 273 CA THR A 22 -3.330 -9.798 -4.902 1.00 0.00 C ATOM 274 C THR A 22 -2.698 -8.617 -5.631 1.00 0.00 C ATOM 275 O THR A 22 -2.749 -7.484 -5.155 1.00 0.00 O ATOM 276 CB THR A 22 -4.721 -10.073 -5.504 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.608 -8.990 -5.203 1.00 0.00 O ATOM 278 CG2 THR A 22 -5.297 -11.373 -4.962 1.00 0.00 C ATOM 0 HA THR A 22 -2.705 -10.681 -5.034 1.00 0.00 H new ATOM 0 HB THR A 22 -4.614 -10.164 -6.585 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.301 -8.531 -4.393 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.279 -11.547 -5.401 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.634 -12.199 -5.218 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.391 -11.305 -3.878 1.00 0.00 H new ATOM 286 N GLU A 23 -2.104 -8.891 -6.789 1.00 0.00 N ATOM 287 CA GLU A 23 -1.463 -7.849 -7.582 1.00 0.00 C ATOM 288 C GLU A 23 -2.439 -6.716 -7.883 1.00 0.00 C ATOM 289 O GLU A 23 -2.124 -5.543 -7.683 1.00 0.00 O ATOM 290 CB GLU A 23 -0.924 -8.433 -8.890 1.00 0.00 C ATOM 291 CG GLU A 23 0.500 -8.953 -8.784 1.00 0.00 C ATOM 292 CD GLU A 23 1.094 -9.307 -10.133 1.00 0.00 C ATOM 293 OE1 GLU A 23 1.391 -8.379 -10.914 1.00 0.00 O ATOM 294 OE2 GLU A 23 1.262 -10.514 -10.408 1.00 0.00 O ATOM 0 H GLU A 23 -2.054 -9.824 -7.198 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.633 -7.445 -7.002 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.576 -9.246 -9.211 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.965 -7.667 -9.664 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.123 -8.199 -8.303 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.514 -9.834 -8.143 1.00 0.00 H new ATOM 301 N GLN A 24 -3.624 -7.075 -8.365 1.00 0.00 N ATOM 302 CA GLN A 24 -4.646 -6.088 -8.694 1.00 0.00 C ATOM 303 C GLN A 24 -4.783 -5.054 -7.581 1.00 0.00 C ATOM 304 O GLN A 24 -4.819 -3.852 -7.840 1.00 0.00 O ATOM 305 CB GLN A 24 -5.991 -6.776 -8.935 1.00 0.00 C ATOM 306 CG GLN A 24 -6.856 -6.875 -7.689 1.00 0.00 C ATOM 307 CD GLN A 24 -8.199 -7.523 -7.961 1.00 0.00 C ATOM 308 OE1 GLN A 24 -8.319 -8.749 -7.974 1.00 0.00 O ATOM 309 NE2 GLN A 24 -9.219 -6.702 -8.180 1.00 0.00 N ATOM 0 H GLN A 24 -3.900 -8.042 -8.536 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.339 -5.575 -9.606 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.537 -6.229 -9.704 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.812 -7.779 -9.324 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.327 -7.450 -6.929 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.015 -5.877 -7.281 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.075 -5.692 -8.160 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.147 -7.081 -8.368 1.00 0.00 H new ATOM 318 N GLU A 25 -4.859 -5.532 -6.343 1.00 0.00 N ATOM 319 CA GLU A 25 -4.993 -4.647 -5.191 1.00 0.00 C ATOM 320 C GLU A 25 -3.708 -3.857 -4.959 1.00 0.00 C ATOM 321 O GLU A 25 -3.708 -2.626 -4.993 1.00 0.00 O ATOM 322 CB GLU A 25 -5.341 -5.454 -3.938 1.00 0.00 C ATOM 323 CG GLU A 25 -6.678 -6.171 -4.028 1.00 0.00 C ATOM 324 CD GLU A 25 -7.856 -5.224 -3.905 1.00 0.00 C ATOM 325 OE1 GLU A 25 -7.989 -4.327 -4.763 1.00 0.00 O ATOM 326 OE2 GLU A 25 -8.646 -5.382 -2.951 1.00 0.00 O ATOM 0 H GLU A 25 -4.830 -6.525 -6.112 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.799 -3.943 -5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.556 -6.188 -3.759 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.354 -4.785 -3.077 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.739 -6.700 -4.979 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.737 -6.923 -3.241 1.00 0.00 H new ATOM 333 N THR A 26 -2.614 -4.573 -4.724 1.00 0.00 N ATOM 334 CA THR A 26 -1.323 -3.940 -4.485 1.00 0.00 C ATOM 335 C THR A 26 -1.168 -2.675 -5.320 1.00 0.00 C ATOM 336 O THR A 26 -0.909 -1.595 -4.788 1.00 0.00 O ATOM 337 CB THR A 26 -0.160 -4.899 -4.804 1.00 0.00 C ATOM 338 OG1 THR A 26 -0.333 -6.132 -4.098 1.00 0.00 O ATOM 339 CG2 THR A 26 1.175 -4.275 -4.425 1.00 0.00 C ATOM 0 H THR A 26 -2.596 -5.592 -4.694 1.00 0.00 H new ATOM 0 HA THR A 26 -1.289 -3.679 -3.427 1.00 0.00 H new ATOM 0 HB THR A 26 -0.162 -5.092 -5.877 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.029 -6.665 -4.536 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.981 -4.970 -4.659 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.317 -3.352 -4.986 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.184 -4.055 -3.357 1.00 0.00 H new ATOM 347 N LEU A 27 -1.327 -2.814 -6.632 1.00 0.00 N ATOM 348 CA LEU A 27 -1.206 -1.681 -7.542 1.00 0.00 C ATOM 349 C LEU A 27 -2.094 -0.524 -7.093 1.00 0.00 C ATOM 350 O LEU A 27 -1.674 0.634 -7.101 1.00 0.00 O ATOM 351 CB LEU A 27 -1.578 -2.102 -8.965 1.00 0.00 C ATOM 352 CG LEU A 27 -0.713 -3.198 -9.588 1.00 0.00 C ATOM 353 CD1 LEU A 27 -1.407 -3.801 -10.800 1.00 0.00 C ATOM 354 CD2 LEU A 27 0.652 -2.646 -9.973 1.00 0.00 C ATOM 0 H LEU A 27 -1.540 -3.701 -7.089 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.169 -1.345 -7.528 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.614 -2.441 -8.963 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.532 -1.222 -9.607 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.569 -3.985 -8.848 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.777 -4.579 -11.230 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.360 -4.233 -10.496 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.582 -3.023 -11.543 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.254 -3.440 -10.415 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.528 -1.840 -10.696 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.153 -2.262 -9.084 1.00 0.00 H new ATOM 366 N LEU A 28 -3.321 -0.846 -6.701 1.00 0.00 N ATOM 367 CA LEU A 28 -4.269 0.166 -6.246 1.00 0.00 C ATOM 368 C LEU A 28 -3.769 0.847 -4.976 1.00 0.00 C ATOM 369 O LEU A 28 -3.802 2.073 -4.862 1.00 0.00 O ATOM 370 CB LEU A 28 -5.639 -0.466 -5.995 1.00 0.00 C ATOM 371 CG LEU A 28 -6.459 -0.808 -7.239 1.00 0.00 C ATOM 372 CD1 LEU A 28 -7.533 -1.832 -6.906 1.00 0.00 C ATOM 373 CD2 LEU A 28 -7.082 0.449 -7.829 1.00 0.00 C ATOM 0 H LEU A 28 -3.684 -1.799 -6.689 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.362 0.920 -7.028 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.495 -1.379 -5.417 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.223 0.215 -5.376 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.791 -1.242 -7.983 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -8.106 -2.063 -7.804 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.064 -2.742 -6.531 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -8.199 -1.426 -6.145 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.662 0.187 -8.714 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.736 0.912 -7.090 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.294 1.150 -8.106 1.00 0.00 H new ATOM 385 N LEU A 29 -3.306 0.045 -4.024 1.00 0.00 N ATOM 386 CA LEU A 29 -2.797 0.570 -2.761 1.00 0.00 C ATOM 387 C LEU A 29 -1.741 1.643 -3.005 1.00 0.00 C ATOM 388 O LEU A 29 -1.729 2.681 -2.340 1.00 0.00 O ATOM 389 CB LEU A 29 -2.207 -0.560 -1.917 1.00 0.00 C ATOM 390 CG LEU A 29 -1.734 -0.174 -0.515 1.00 0.00 C ATOM 391 CD1 LEU A 29 -2.874 -0.289 0.484 1.00 0.00 C ATOM 392 CD2 LEU A 29 -0.560 -1.044 -0.090 1.00 0.00 C ATOM 0 H LEU A 29 -3.272 -0.971 -4.102 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.629 1.021 -2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -2.957 -1.345 -1.822 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.363 -0.988 -2.458 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.402 0.864 -0.538 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.518 -0.010 1.476 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.685 0.377 0.189 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.238 -1.316 0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.236 -0.755 0.910 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.866 -2.090 -0.085 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.264 -0.910 -0.791 1.00 0.00 H new ATOM 404 N LEU A 30 -0.856 1.389 -3.962 1.00 0.00 N ATOM 405 CA LEU A 30 0.204 2.334 -4.295 1.00 0.00 C ATOM 406 C LEU A 30 -0.343 3.500 -5.111 1.00 0.00 C ATOM 407 O LEU A 30 0.106 4.637 -4.966 1.00 0.00 O ATOM 408 CB LEU A 30 1.317 1.629 -5.074 1.00 0.00 C ATOM 409 CG LEU A 30 2.241 0.727 -4.255 1.00 0.00 C ATOM 410 CD1 LEU A 30 2.960 -0.262 -5.160 1.00 0.00 C ATOM 411 CD2 LEU A 30 3.243 1.561 -3.470 1.00 0.00 C ATOM 0 H LEU A 30 -0.851 0.536 -4.521 1.00 0.00 H new ATOM 0 HA LEU A 30 0.613 2.726 -3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.859 1.028 -5.860 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.925 2.388 -5.566 1.00 0.00 H new ATOM 0 HG LEU A 30 1.633 0.164 -3.546 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.613 -0.896 -4.560 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.227 -0.882 -5.676 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.556 0.282 -5.893 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.892 0.902 -2.893 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.846 2.151 -4.161 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.710 2.228 -2.793 1.00 0.00 H new ATOM 423 N GLU A 31 -1.317 3.211 -5.969 1.00 0.00 N ATOM 424 CA GLU A 31 -1.926 4.236 -6.807 1.00 0.00 C ATOM 425 C GLU A 31 -2.622 5.293 -5.954 1.00 0.00 C ATOM 426 O GLU A 31 -2.658 6.470 -6.312 1.00 0.00 O ATOM 427 CB GLU A 31 -2.929 3.606 -7.775 1.00 0.00 C ATOM 428 CG GLU A 31 -3.411 4.558 -8.858 1.00 0.00 C ATOM 429 CD GLU A 31 -2.527 4.535 -10.090 1.00 0.00 C ATOM 430 OE1 GLU A 31 -1.314 4.799 -9.955 1.00 0.00 O ATOM 431 OE2 GLU A 31 -3.050 4.254 -11.189 1.00 0.00 O ATOM 0 H GLU A 31 -1.701 2.275 -6.101 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.134 4.719 -7.379 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.470 2.736 -8.245 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -3.789 3.246 -7.210 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.430 4.294 -9.141 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.444 5.571 -8.458 1.00 0.00 H new ATOM 438 N ALA A 32 -3.174 4.864 -4.824 1.00 0.00 N ATOM 439 CA ALA A 32 -3.867 5.772 -3.919 1.00 0.00 C ATOM 440 C ALA A 32 -2.922 6.309 -2.850 1.00 0.00 C ATOM 441 O ALA A 32 -3.083 7.434 -2.372 1.00 0.00 O ATOM 442 CB ALA A 32 -5.053 5.071 -3.273 1.00 0.00 C ATOM 0 H ALA A 32 -3.155 3.893 -4.513 1.00 0.00 H new ATOM 0 HA ALA A 32 -4.232 6.617 -4.502 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.561 5.761 -2.600 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.747 4.742 -4.047 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.702 4.207 -2.709 1.00 0.00 H new ATOM 448 N LEU A 33 -1.937 5.500 -2.477 1.00 0.00 N ATOM 449 CA LEU A 33 -0.965 5.894 -1.463 1.00 0.00 C ATOM 450 C LEU A 33 -0.175 7.119 -1.913 1.00 0.00 C ATOM 451 O LEU A 33 0.526 7.743 -1.118 1.00 0.00 O ATOM 452 CB LEU A 33 -0.010 4.737 -1.166 1.00 0.00 C ATOM 453 CG LEU A 33 -0.447 3.772 -0.064 1.00 0.00 C ATOM 454 CD1 LEU A 33 0.438 2.535 -0.055 1.00 0.00 C ATOM 455 CD2 LEU A 33 -0.417 4.462 1.292 1.00 0.00 C ATOM 0 H LEU A 33 -1.790 4.567 -2.862 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.509 6.150 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.135 4.167 -2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.960 5.154 -0.893 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.471 3.459 -0.267 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.112 1.860 0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.365 2.028 -1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.472 2.829 0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.731 3.760 2.064 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.596 4.805 1.503 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.094 5.316 1.281 1.00 0.00 H new ATOM 467 N GLU A 34 -0.295 7.456 -3.193 1.00 0.00 N ATOM 468 CA GLU A 34 0.408 8.607 -3.748 1.00 0.00 C ATOM 469 C GLU A 34 -0.476 9.851 -3.720 1.00 0.00 C ATOM 470 O GLU A 34 0.016 10.972 -3.598 1.00 0.00 O ATOM 471 CB GLU A 34 0.854 8.318 -5.183 1.00 0.00 C ATOM 472 CG GLU A 34 -0.285 7.916 -6.105 1.00 0.00 C ATOM 473 CD GLU A 34 0.063 8.087 -7.571 1.00 0.00 C ATOM 474 OE1 GLU A 34 1.044 8.800 -7.869 1.00 0.00 O ATOM 475 OE2 GLU A 34 -0.646 7.507 -8.420 1.00 0.00 O ATOM 0 H GLU A 34 -0.872 6.949 -3.865 1.00 0.00 H new ATOM 0 HA GLU A 34 1.288 8.793 -3.132 1.00 0.00 H new ATOM 0 HB2 GLU A 34 1.343 9.204 -5.588 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.598 7.522 -5.170 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -0.549 6.875 -5.917 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.165 8.516 -5.872 1.00 0.00 H new ATOM 482 N MET A 35 -1.784 9.642 -3.834 1.00 0.00 N ATOM 483 CA MET A 35 -2.737 10.745 -3.821 1.00 0.00 C ATOM 484 C MET A 35 -3.343 10.924 -2.433 1.00 0.00 C ATOM 485 O MET A 35 -3.283 12.009 -1.854 1.00 0.00 O ATOM 486 CB MET A 35 -3.846 10.501 -4.847 1.00 0.00 C ATOM 487 CG MET A 35 -3.388 10.662 -6.287 1.00 0.00 C ATOM 488 SD MET A 35 -4.765 10.822 -7.440 1.00 0.00 S ATOM 489 CE MET A 35 -5.344 9.129 -7.512 1.00 0.00 C ATOM 0 H MET A 35 -2.207 8.720 -3.936 1.00 0.00 H new ATOM 0 HA MET A 35 -2.202 11.657 -4.085 1.00 0.00 H new ATOM 0 HB2 MET A 35 -4.241 9.494 -4.710 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.666 11.194 -4.655 1.00 0.00 H new ATOM 0 HG2 MET A 35 -2.750 11.542 -6.365 1.00 0.00 H new ATOM 0 HG3 MET A 35 -2.781 9.802 -6.569 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.197 9.065 -8.188 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.543 8.486 -7.876 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.645 8.805 -6.516 1.00 0.00 H new ATOM 499 N TYR A 36 -3.925 9.854 -1.904 1.00 0.00 N ATOM 500 CA TYR A 36 -4.544 9.894 -0.584 1.00 0.00 C ATOM 501 C TYR A 36 -3.591 9.360 0.481 1.00 0.00 C ATOM 502 O TYR A 36 -4.019 8.787 1.483 1.00 0.00 O ATOM 503 CB TYR A 36 -5.839 9.080 -0.581 1.00 0.00 C ATOM 504 CG TYR A 36 -6.655 9.234 -1.844 1.00 0.00 C ATOM 505 CD1 TYR A 36 -6.971 10.492 -2.341 1.00 0.00 C ATOM 506 CD2 TYR A 36 -7.110 8.121 -2.541 1.00 0.00 C ATOM 507 CE1 TYR A 36 -7.717 10.638 -3.495 1.00 0.00 C ATOM 508 CE2 TYR A 36 -7.855 8.257 -3.696 1.00 0.00 C ATOM 509 CZ TYR A 36 -8.156 9.518 -4.169 1.00 0.00 C ATOM 510 OH TYR A 36 -8.899 9.657 -5.319 1.00 0.00 O ATOM 0 H TYR A 36 -3.981 8.948 -2.369 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.775 10.933 -0.350 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.596 8.027 -0.442 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.446 9.382 0.273 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.628 11.371 -1.816 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.877 7.133 -2.173 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.955 11.624 -3.867 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.200 7.382 -4.226 1.00 0.00 H new ATOM 0 HH TYR A 36 -9.127 8.771 -5.670 1.00 0.00 H new ATOM 520 N LYS A 37 -2.296 9.552 0.256 1.00 0.00 N ATOM 521 CA LYS A 37 -1.280 9.093 1.196 1.00 0.00 C ATOM 522 C LYS A 37 -1.777 9.205 2.633 1.00 0.00 C ATOM 523 O LYS A 37 -1.851 8.210 3.354 1.00 0.00 O ATOM 524 CB LYS A 37 0.006 9.905 1.025 1.00 0.00 C ATOM 525 CG LYS A 37 -0.221 11.407 1.003 1.00 0.00 C ATOM 526 CD LYS A 37 0.899 12.129 0.273 1.00 0.00 C ATOM 527 CE LYS A 37 0.936 13.607 0.632 1.00 0.00 C ATOM 528 NZ LYS A 37 1.637 13.846 1.924 1.00 0.00 N ATOM 0 H LYS A 37 -1.925 10.022 -0.569 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.072 8.044 0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 37 0.690 9.661 1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.494 9.606 0.097 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.173 11.625 0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.291 11.780 2.025 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.855 11.668 0.524 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.764 12.018 -0.803 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.438 14.161 -0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.082 13.991 0.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.641 14.865 2.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.144 13.338 2.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.616 13.503 1.856 1.00 0.00 H new ATOM 542 N ASP A 38 -2.118 10.422 3.043 1.00 0.00 N ATOM 543 CA ASP A 38 -2.611 10.664 4.394 1.00 0.00 C ATOM 544 C ASP A 38 -4.101 10.351 4.493 1.00 0.00 C ATOM 545 O ASP A 38 -4.550 9.717 5.448 1.00 0.00 O ATOM 546 CB ASP A 38 -2.354 12.116 4.802 1.00 0.00 C ATOM 547 CG ASP A 38 -2.979 13.107 3.840 1.00 0.00 C ATOM 548 OD1 ASP A 38 -2.729 12.988 2.622 1.00 0.00 O ATOM 549 OD2 ASP A 38 -3.716 14.001 4.304 1.00 0.00 O ATOM 0 H ASP A 38 -2.062 11.256 2.459 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.073 10.003 5.074 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.752 12.285 5.803 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.279 12.291 4.852 1.00 0.00 H new ATOM 554 N ASP A 39 -4.861 10.801 3.501 1.00 0.00 N ATOM 555 CA ASP A 39 -6.301 10.569 3.476 1.00 0.00 C ATOM 556 C ASP A 39 -6.609 9.079 3.366 1.00 0.00 C ATOM 557 O ASP A 39 -7.000 8.593 2.305 1.00 0.00 O ATOM 558 CB ASP A 39 -6.940 11.323 2.308 1.00 0.00 C ATOM 559 CG ASP A 39 -7.113 12.801 2.598 1.00 0.00 C ATOM 560 OD1 ASP A 39 -6.992 13.192 3.778 1.00 0.00 O ATOM 561 OD2 ASP A 39 -7.367 13.566 1.645 1.00 0.00 O ATOM 0 H ASP A 39 -4.505 11.328 2.704 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.721 10.940 4.411 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.322 11.200 1.419 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.912 10.884 2.084 1.00 0.00 H new ATOM 566 N TRP A 40 -6.431 8.361 4.469 1.00 0.00 N ATOM 567 CA TRP A 40 -6.689 6.926 4.496 1.00 0.00 C ATOM 568 C TRP A 40 -8.158 6.632 4.211 1.00 0.00 C ATOM 569 O TRP A 40 -8.480 5.775 3.389 1.00 0.00 O ATOM 570 CB TRP A 40 -6.293 6.341 5.853 1.00 0.00 C ATOM 571 CG TRP A 40 -4.815 6.363 6.101 1.00 0.00 C ATOM 572 CD1 TRP A 40 -4.124 7.273 6.849 1.00 0.00 C ATOM 573 CD2 TRP A 40 -3.848 5.436 5.598 1.00 0.00 C ATOM 574 NE1 TRP A 40 -2.784 6.966 6.841 1.00 0.00 N ATOM 575 CE2 TRP A 40 -2.589 5.843 6.082 1.00 0.00 C ATOM 576 CE3 TRP A 40 -3.922 4.299 4.788 1.00 0.00 C ATOM 577 CZ2 TRP A 40 -1.418 5.154 5.780 1.00 0.00 C ATOM 578 CZ3 TRP A 40 -2.758 3.617 4.489 1.00 0.00 C ATOM 579 CH2 TRP A 40 -1.520 4.045 4.985 1.00 0.00 C ATOM 0 H TRP A 40 -6.109 8.749 5.356 1.00 0.00 H new ATOM 0 HA TRP A 40 -6.086 6.459 3.717 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -6.795 6.901 6.642 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -6.649 5.313 5.915 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.565 8.110 7.370 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -2.053 7.490 7.323 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -4.872 3.960 4.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.462 5.483 6.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.804 2.739 3.862 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.629 3.489 4.735 1.00 0.00 H new ATOM 590 N ASN A 41 -9.044 7.348 4.895 1.00 0.00 N ATOM 591 CA ASN A 41 -10.479 7.163 4.715 1.00 0.00 C ATOM 592 C ASN A 41 -10.814 6.900 3.249 1.00 0.00 C ATOM 593 O ASN A 41 -11.690 6.093 2.936 1.00 0.00 O ATOM 594 CB ASN A 41 -11.240 8.394 5.210 1.00 0.00 C ATOM 595 CG ASN A 41 -11.158 8.558 6.715 1.00 0.00 C ATOM 596 OD1 ASN A 41 -11.926 7.949 7.460 1.00 0.00 O ATOM 597 ND2 ASN A 41 -10.223 9.384 7.170 1.00 0.00 N ATOM 0 H ASN A 41 -8.793 8.062 5.579 1.00 0.00 H new ATOM 0 HA ASN A 41 -10.784 6.296 5.301 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -10.837 9.285 4.728 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -12.286 8.315 4.912 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -10.120 9.534 8.174 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -9.608 9.868 6.516 1.00 0.00 H new ATOM 604 N LYS A 42 -10.110 7.585 2.355 1.00 0.00 N ATOM 605 CA LYS A 42 -10.329 7.426 0.923 1.00 0.00 C ATOM 606 C LYS A 42 -9.600 6.195 0.394 1.00 0.00 C ATOM 607 O LYS A 42 -10.134 5.449 -0.427 1.00 0.00 O ATOM 608 CB LYS A 42 -9.857 8.673 0.172 1.00 0.00 C ATOM 609 CG LYS A 42 -10.921 9.750 0.052 1.00 0.00 C ATOM 610 CD LYS A 42 -10.742 10.574 -1.212 1.00 0.00 C ATOM 611 CE LYS A 42 -9.552 11.515 -1.099 1.00 0.00 C ATOM 612 NZ LYS A 42 -9.848 12.681 -0.222 1.00 0.00 N ATOM 0 H LYS A 42 -9.382 8.257 2.598 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.398 7.293 0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.988 9.088 0.683 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -9.531 8.383 -0.827 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -11.908 9.288 0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -10.877 10.404 0.923 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.602 9.909 -2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.647 11.151 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.695 10.971 -0.702 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.273 11.869 -2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.035 12.863 0.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.029 13.520 -0.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.688 12.476 0.357 1.00 0.00 H new ATOM 626 N VAL A 43 -8.377 5.986 0.872 1.00 0.00 N ATOM 627 CA VAL A 43 -7.575 4.844 0.450 1.00 0.00 C ATOM 628 C VAL A 43 -8.406 3.566 0.432 1.00 0.00 C ATOM 629 O VAL A 43 -8.516 2.899 -0.597 1.00 0.00 O ATOM 630 CB VAL A 43 -6.359 4.640 1.373 1.00 0.00 C ATOM 631 CG1 VAL A 43 -5.783 3.243 1.195 1.00 0.00 C ATOM 632 CG2 VAL A 43 -5.302 5.700 1.103 1.00 0.00 C ATOM 0 H VAL A 43 -7.920 6.593 1.552 1.00 0.00 H new ATOM 0 HA VAL A 43 -7.223 5.060 -0.559 1.00 0.00 H new ATOM 0 HB VAL A 43 -6.688 4.743 2.407 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.925 3.117 1.855 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.543 2.502 1.442 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -5.468 3.108 0.160 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.450 5.541 1.764 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.974 5.631 0.066 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.723 6.689 1.286 1.00 0.00 H new ATOM 642 N SER A 44 -8.991 3.231 1.577 1.00 0.00 N ATOM 643 CA SER A 44 -9.811 2.031 1.695 1.00 0.00 C ATOM 644 C SER A 44 -10.806 1.937 0.542 1.00 0.00 C ATOM 645 O SER A 44 -10.936 0.893 -0.095 1.00 0.00 O ATOM 646 CB SER A 44 -10.558 2.026 3.030 1.00 0.00 C ATOM 647 OG SER A 44 -11.584 3.002 3.044 1.00 0.00 O ATOM 0 H SER A 44 -8.912 3.774 2.437 1.00 0.00 H new ATOM 0 HA SER A 44 -9.151 1.165 1.654 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.988 1.040 3.206 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.858 2.218 3.843 1.00 0.00 H new ATOM 0 HG SER A 44 -11.187 3.895 2.977 1.00 0.00 H new ATOM 653 N GLU A 45 -11.506 3.037 0.282 1.00 0.00 N ATOM 654 CA GLU A 45 -12.490 3.079 -0.793 1.00 0.00 C ATOM 655 C GLU A 45 -11.837 2.785 -2.140 1.00 0.00 C ATOM 656 O GLU A 45 -12.301 1.929 -2.894 1.00 0.00 O ATOM 657 CB GLU A 45 -13.175 4.447 -0.834 1.00 0.00 C ATOM 658 CG GLU A 45 -14.422 4.529 0.031 1.00 0.00 C ATOM 659 CD GLU A 45 -15.369 3.367 -0.200 1.00 0.00 C ATOM 660 OE1 GLU A 45 -15.808 3.181 -1.355 1.00 0.00 O ATOM 661 OE2 GLU A 45 -15.672 2.646 0.773 1.00 0.00 O ATOM 0 H GLU A 45 -11.410 3.910 0.801 1.00 0.00 H new ATOM 0 HA GLU A 45 -13.238 2.311 -0.596 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.466 5.209 -0.509 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.442 4.680 -1.865 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -14.131 4.552 1.081 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.943 5.464 -0.176 1.00 0.00 H new ATOM 668 N HIS A 46 -10.757 3.501 -2.437 1.00 0.00 N ATOM 669 CA HIS A 46 -10.039 3.317 -3.693 1.00 0.00 C ATOM 670 C HIS A 46 -9.884 1.835 -4.019 1.00 0.00 C ATOM 671 O HIS A 46 -10.274 1.381 -5.095 1.00 0.00 O ATOM 672 CB HIS A 46 -8.664 3.982 -3.621 1.00 0.00 C ATOM 673 CG HIS A 46 -7.921 3.964 -4.921 1.00 0.00 C ATOM 674 ND1 HIS A 46 -6.867 3.220 -5.329 1.00 0.00 N flip ATOM 675 CD2 HIS A 46 -8.241 4.785 -5.982 1.00 0.00 C flip ATOM 676 CE1 HIS A 46 -6.573 3.600 -6.615 1.00 0.00 C flip ATOM 677 NE2 HIS A 46 -7.417 4.545 -6.986 1.00 0.00 N flip ATOM 0 H HIS A 46 -10.360 4.214 -1.825 1.00 0.00 H new ATOM 0 HA HIS A 46 -10.620 3.786 -4.487 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.786 5.015 -3.296 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.065 3.478 -2.863 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.041 5.511 -5.991 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.780 3.192 -7.224 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -7.430 5.011 -7.893 1.00 0.00 H new ATOM 686 N VAL A 47 -9.312 1.085 -3.082 1.00 0.00 N ATOM 687 CA VAL A 47 -9.106 -0.347 -3.269 1.00 0.00 C ATOM 688 C VAL A 47 -10.419 -1.055 -3.580 1.00 0.00 C ATOM 689 O VAL A 47 -10.593 -1.619 -4.659 1.00 0.00 O ATOM 690 CB VAL A 47 -8.470 -0.990 -2.023 1.00 0.00 C ATOM 691 CG1 VAL A 47 -8.255 -2.480 -2.241 1.00 0.00 C ATOM 692 CG2 VAL A 47 -7.160 -0.299 -1.676 1.00 0.00 C ATOM 0 H VAL A 47 -8.983 1.445 -2.186 1.00 0.00 H new ATOM 0 HA VAL A 47 -8.427 -0.461 -4.114 1.00 0.00 H new ATOM 0 HB VAL A 47 -9.153 -0.865 -1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -7.805 -2.917 -1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -9.213 -2.961 -2.436 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -7.593 -2.631 -3.093 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -6.725 -0.767 -0.793 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -6.468 -0.390 -2.513 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -7.347 0.755 -1.473 1.00 0.00 H new ATOM 702 N GLY A 48 -11.344 -1.021 -2.624 1.00 0.00 N ATOM 703 CA GLY A 48 -12.631 -1.664 -2.815 1.00 0.00 C ATOM 704 C GLY A 48 -12.963 -2.639 -1.703 1.00 0.00 C ATOM 705 O GLY A 48 -13.849 -2.383 -0.888 1.00 0.00 O ATOM 0 H GLY A 48 -11.225 -0.560 -1.722 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.409 -0.903 -2.871 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.632 -2.192 -3.769 1.00 0.00 H new ATOM 709 N SER A 49 -12.251 -3.761 -1.670 1.00 0.00 N ATOM 710 CA SER A 49 -12.478 -4.781 -0.653 1.00 0.00 C ATOM 711 C SER A 49 -11.400 -4.723 0.425 1.00 0.00 C ATOM 712 O SER A 49 -10.905 -5.754 0.880 1.00 0.00 O ATOM 713 CB SER A 49 -12.503 -6.171 -1.291 1.00 0.00 C ATOM 714 OG SER A 49 -13.072 -7.126 -0.412 1.00 0.00 O ATOM 0 H SER A 49 -11.512 -3.987 -2.336 1.00 0.00 H new ATOM 0 HA SER A 49 -13.444 -4.586 -0.187 1.00 0.00 H new ATOM 0 HB2 SER A 49 -13.076 -6.139 -2.218 1.00 0.00 H new ATOM 0 HB3 SER A 49 -11.489 -6.472 -1.553 1.00 0.00 H new ATOM 0 HG SER A 49 -12.576 -7.129 0.433 1.00 0.00 H new ATOM 720 N ARG A 50 -11.040 -3.509 0.829 1.00 0.00 N ATOM 721 CA ARG A 50 -10.020 -3.314 1.852 1.00 0.00 C ATOM 722 C ARG A 50 -10.340 -2.096 2.714 1.00 0.00 C ATOM 723 O ARG A 50 -10.760 -1.056 2.206 1.00 0.00 O ATOM 724 CB ARG A 50 -8.644 -3.148 1.205 1.00 0.00 C ATOM 725 CG ARG A 50 -8.119 -4.418 0.556 1.00 0.00 C ATOM 726 CD ARG A 50 -7.443 -5.326 1.572 1.00 0.00 C ATOM 727 NE ARG A 50 -6.832 -6.493 0.942 1.00 0.00 N ATOM 728 CZ ARG A 50 -7.497 -7.608 0.659 1.00 0.00 C ATOM 729 NH1 ARG A 50 -8.788 -7.705 0.948 1.00 0.00 N ATOM 730 NH2 ARG A 50 -6.872 -8.628 0.086 1.00 0.00 N ATOM 0 H ARG A 50 -11.440 -2.645 0.463 1.00 0.00 H new ATOM 0 HA ARG A 50 -10.009 -4.197 2.491 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -8.698 -2.361 0.453 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -7.933 -2.817 1.962 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.942 -4.952 0.081 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.410 -4.159 -0.231 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.680 -4.763 2.110 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.176 -5.654 2.309 1.00 0.00 H new ATOM 0 HE ARG A 50 -5.841 -6.450 0.706 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.272 -6.923 1.388 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.296 -8.562 0.730 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -5.879 -8.557 -0.138 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -7.384 -9.483 -0.131 1.00 0.00 H new ATOM 744 N THR A 51 -10.138 -2.233 4.021 1.00 0.00 N ATOM 745 CA THR A 51 -10.406 -1.145 4.953 1.00 0.00 C ATOM 746 C THR A 51 -9.147 -0.327 5.219 1.00 0.00 C ATOM 747 O THR A 51 -8.038 -0.757 4.903 1.00 0.00 O ATOM 748 CB THR A 51 -10.952 -1.675 6.292 1.00 0.00 C ATOM 749 OG1 THR A 51 -10.065 -2.665 6.826 1.00 0.00 O ATOM 750 CG2 THR A 51 -12.339 -2.274 6.112 1.00 0.00 C ATOM 0 H THR A 51 -9.790 -3.087 4.458 1.00 0.00 H new ATOM 0 HA THR A 51 -11.159 -0.508 4.488 1.00 0.00 H new ATOM 0 HB THR A 51 -11.022 -0.838 6.987 1.00 0.00 H new ATOM 0 HG1 THR A 51 -10.419 -2.996 7.678 1.00 0.00 H new ATOM 0 HG21 THR A 51 -12.704 -2.642 7.071 1.00 0.00 H new ATOM 0 HG22 THR A 51 -13.019 -1.511 5.734 1.00 0.00 H new ATOM 0 HG23 THR A 51 -12.289 -3.100 5.402 1.00 0.00 H new ATOM 758 N GLN A 52 -9.327 0.854 5.801 1.00 0.00 N ATOM 759 CA GLN A 52 -8.205 1.733 6.109 1.00 0.00 C ATOM 760 C GLN A 52 -7.051 0.947 6.722 1.00 0.00 C ATOM 761 O GLN A 52 -5.984 0.821 6.121 1.00 0.00 O ATOM 762 CB GLN A 52 -8.646 2.843 7.064 1.00 0.00 C ATOM 763 CG GLN A 52 -9.766 3.710 6.514 1.00 0.00 C ATOM 764 CD GLN A 52 -11.140 3.131 6.787 1.00 0.00 C ATOM 765 OE1 GLN A 52 -11.327 2.364 7.732 1.00 0.00 O ATOM 766 NE2 GLN A 52 -12.112 3.495 5.958 1.00 0.00 N ATOM 0 H GLN A 52 -10.239 1.224 6.069 1.00 0.00 H new ATOM 0 HA GLN A 52 -7.861 2.182 5.177 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -8.972 2.395 8.002 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -7.788 3.475 7.294 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.701 4.704 6.956 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.633 3.829 5.439 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.913 4.133 5.188 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -13.057 3.136 6.092 1.00 0.00 H new ATOM 775 N ASP A 53 -7.272 0.420 7.921 1.00 0.00 N ATOM 776 CA ASP A 53 -6.250 -0.355 8.616 1.00 0.00 C ATOM 777 C ASP A 53 -5.581 -1.346 7.668 1.00 0.00 C ATOM 778 O ASP A 53 -4.383 -1.254 7.405 1.00 0.00 O ATOM 779 CB ASP A 53 -6.863 -1.100 9.802 1.00 0.00 C ATOM 780 CG ASP A 53 -6.931 -0.243 11.051 1.00 0.00 C ATOM 781 OD1 ASP A 53 -7.803 0.649 11.112 1.00 0.00 O ATOM 782 OD2 ASP A 53 -6.114 -0.466 11.968 1.00 0.00 O ATOM 0 H ASP A 53 -8.150 0.515 8.432 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.492 0.337 8.984 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -7.867 -1.433 9.538 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.274 -1.994 10.010 1.00 0.00 H new ATOM 787 N GLU A 54 -6.364 -2.292 7.160 1.00 0.00 N ATOM 788 CA GLU A 54 -5.846 -3.301 6.243 1.00 0.00 C ATOM 789 C GLU A 54 -4.852 -2.685 5.262 1.00 0.00 C ATOM 790 O GLU A 54 -3.736 -3.180 5.101 1.00 0.00 O ATOM 791 CB GLU A 54 -6.994 -3.962 5.476 1.00 0.00 C ATOM 792 CG GLU A 54 -7.868 -4.855 6.339 1.00 0.00 C ATOM 793 CD GLU A 54 -7.071 -5.911 7.081 1.00 0.00 C ATOM 794 OE1 GLU A 54 -6.291 -6.634 6.427 1.00 0.00 O ATOM 795 OE2 GLU A 54 -7.227 -6.013 8.315 1.00 0.00 O ATOM 0 H GLU A 54 -7.359 -2.381 7.367 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.328 -4.059 6.831 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.614 -3.186 5.027 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.581 -4.553 4.659 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.409 -4.241 7.059 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.614 -5.343 5.712 1.00 0.00 H new ATOM 802 N CYS A 55 -5.266 -1.605 4.610 1.00 0.00 N ATOM 803 CA CYS A 55 -4.413 -0.921 3.644 1.00 0.00 C ATOM 804 C CYS A 55 -3.099 -0.491 4.287 1.00 0.00 C ATOM 805 O CYS A 55 -2.021 -0.750 3.752 1.00 0.00 O ATOM 806 CB CYS A 55 -5.136 0.296 3.066 1.00 0.00 C ATOM 807 SG CYS A 55 -6.595 -0.110 2.079 1.00 0.00 S ATOM 0 H CYS A 55 -6.187 -1.184 4.732 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.189 -1.618 2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.436 0.950 3.885 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -4.438 0.860 2.447 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.563 -0.475 2.866 1.00 0.00 H new ATOM 813 N ILE A 56 -3.198 0.169 5.436 1.00 0.00 N ATOM 814 CA ILE A 56 -2.017 0.637 6.152 1.00 0.00 C ATOM 815 C ILE A 56 -1.034 -0.504 6.394 1.00 0.00 C ATOM 816 O ILE A 56 0.167 -0.364 6.158 1.00 0.00 O ATOM 817 CB ILE A 56 -2.393 1.272 7.503 1.00 0.00 C ATOM 818 CG1 ILE A 56 -3.289 2.493 7.287 1.00 0.00 C ATOM 819 CG2 ILE A 56 -1.139 1.658 8.274 1.00 0.00 C ATOM 820 CD1 ILE A 56 -4.098 2.872 8.507 1.00 0.00 C ATOM 0 H ILE A 56 -4.083 0.392 5.891 1.00 0.00 H new ATOM 0 HA ILE A 56 -1.545 1.393 5.524 1.00 0.00 H new ATOM 0 HB ILE A 56 -2.946 0.539 8.090 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -2.670 3.341 6.994 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -3.968 2.293 6.458 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -1.421 2.106 9.227 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.535 0.769 8.455 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.561 2.376 7.693 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -4.710 3.746 8.281 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -4.744 2.040 8.788 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -3.425 3.104 9.332 1.00 0.00 H new ATOM 832 N LEU A 57 -1.551 -1.633 6.865 1.00 0.00 N ATOM 833 CA LEU A 57 -0.720 -2.800 7.138 1.00 0.00 C ATOM 834 C LEU A 57 0.005 -3.259 5.876 1.00 0.00 C ATOM 835 O LEU A 57 1.228 -3.152 5.777 1.00 0.00 O ATOM 836 CB LEU A 57 -1.574 -3.941 7.692 1.00 0.00 C ATOM 837 CG LEU A 57 -2.501 -3.582 8.854 1.00 0.00 C ATOM 838 CD1 LEU A 57 -3.441 -4.737 9.163 1.00 0.00 C ATOM 839 CD2 LEU A 57 -1.691 -3.206 10.086 1.00 0.00 C ATOM 0 H LEU A 57 -2.542 -1.765 7.066 1.00 0.00 H new ATOM 0 HA LEU A 57 0.025 -2.518 7.882 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.181 -4.342 6.880 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.909 -4.741 8.018 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.101 -2.720 8.562 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.093 -4.463 9.992 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.046 -4.959 8.284 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.859 -5.617 9.434 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.367 -2.954 10.903 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -1.065 -4.048 10.380 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.060 -2.347 9.858 1.00 0.00 H new ATOM 851 N HIS A 58 -0.757 -3.769 4.914 1.00 0.00 N ATOM 852 CA HIS A 58 -0.187 -4.241 3.657 1.00 0.00 C ATOM 853 C HIS A 58 0.967 -3.348 3.214 1.00 0.00 C ATOM 854 O HIS A 58 1.972 -3.829 2.690 1.00 0.00 O ATOM 855 CB HIS A 58 -1.262 -4.284 2.570 1.00 0.00 C ATOM 856 CG HIS A 58 -0.797 -4.913 1.293 1.00 0.00 C ATOM 857 ND1 HIS A 58 -0.739 -4.420 0.033 1.00 0.00 N flip ATOM 858 CD2 HIS A 58 -0.319 -6.204 1.220 1.00 0.00 C flip ATOM 859 CE1 HIS A 58 -0.232 -5.412 -0.769 1.00 0.00 C flip ATOM 860 NE2 HIS A 58 0.013 -6.478 -0.029 1.00 0.00 N flip ATOM 0 H HIS A 58 -1.770 -3.866 4.981 1.00 0.00 H new ATOM 0 HA HIS A 58 0.198 -5.248 3.816 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.124 -4.836 2.945 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.599 -3.268 2.363 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.230 -6.885 2.054 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -0.061 -5.333 -1.833 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.394 -7.363 -0.365 1.00 0.00 H new ATOM 869 N PHE A 59 0.815 -2.045 3.426 1.00 0.00 N ATOM 870 CA PHE A 59 1.844 -1.083 3.046 1.00 0.00 C ATOM 871 C PHE A 59 3.107 -1.281 3.879 1.00 0.00 C ATOM 872 O PHE A 59 4.217 -1.306 3.348 1.00 0.00 O ATOM 873 CB PHE A 59 1.324 0.346 3.217 1.00 0.00 C ATOM 874 CG PHE A 59 2.414 1.358 3.430 1.00 0.00 C ATOM 875 CD1 PHE A 59 3.034 1.964 2.349 1.00 0.00 C ATOM 876 CD2 PHE A 59 2.817 1.703 4.709 1.00 0.00 C ATOM 877 CE1 PHE A 59 4.037 2.896 2.541 1.00 0.00 C ATOM 878 CE2 PHE A 59 3.818 2.635 4.907 1.00 0.00 C ATOM 879 CZ PHE A 59 4.430 3.231 3.822 1.00 0.00 C ATOM 0 H PHE A 59 -0.010 -1.631 3.859 1.00 0.00 H new ATOM 0 HA PHE A 59 2.092 -1.248 1.998 1.00 0.00 H new ATOM 0 HB2 PHE A 59 0.749 0.623 2.333 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.640 0.376 4.065 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.730 1.705 1.345 1.00 0.00 H new ATOM 0 HD2 PHE A 59 2.344 1.239 5.561 1.00 0.00 H new ATOM 0 HE1 PHE A 59 4.513 3.361 1.690 1.00 0.00 H new ATOM 0 HE2 PHE A 59 4.121 2.897 5.910 1.00 0.00 H new ATOM 0 HZ PHE A 59 5.214 3.958 3.975 1.00 0.00 H new ATOM 889 N LEU A 60 2.929 -1.419 5.188 1.00 0.00 N ATOM 890 CA LEU A 60 4.053 -1.614 6.097 1.00 0.00 C ATOM 891 C LEU A 60 5.003 -2.683 5.567 1.00 0.00 C ATOM 892 O LEU A 60 6.223 -2.545 5.660 1.00 0.00 O ATOM 893 CB LEU A 60 3.549 -2.007 7.487 1.00 0.00 C ATOM 894 CG LEU A 60 2.753 -0.940 8.239 1.00 0.00 C ATOM 895 CD1 LEU A 60 1.888 -1.579 9.314 1.00 0.00 C ATOM 896 CD2 LEU A 60 3.689 0.093 8.848 1.00 0.00 C ATOM 0 H LEU A 60 2.017 -1.399 5.644 1.00 0.00 H new ATOM 0 HA LEU A 60 4.598 -0.673 6.168 1.00 0.00 H new ATOM 0 HB2 LEU A 60 2.924 -2.895 7.387 1.00 0.00 H new ATOM 0 HB3 LEU A 60 4.408 -2.288 8.097 1.00 0.00 H new ATOM 0 HG LEU A 60 2.099 -0.434 7.529 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.329 -0.805 9.839 1.00 0.00 H new ATOM 0 HD12 LEU A 60 1.192 -2.279 8.852 1.00 0.00 H new ATOM 0 HD13 LEU A 60 2.522 -2.112 10.022 1.00 0.00 H new ATOM 0 HD21 LEU A 60 3.105 0.845 9.379 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.369 -0.398 9.545 1.00 0.00 H new ATOM 0 HD23 LEU A 60 4.265 0.573 8.057 1.00 0.00 H new