USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 490 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 36 THR OG1 : rot -113:sc= 0.53 USER MOD Set 1.2: A 38 ASN : amide:sc= 0.486 K(o=1,f=-0.94) USER MOD Single : A 20 GLN : amide:sc= -0.106 K(o=-0.11,f=-0.94) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -1.97! C(o=-2!,f=-2.6!) USER MOD Single : A 29 TYR OH : rot -60:sc= -1.32 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -126:sc= 0.542 (180deg=-2.17!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot -60:sc= 0.169 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 98:sc= -2.99! USER MOD Single : A 48 MET CE :methyl -116:sc= -4.95! (180deg=-7.93!) USER MOD Single : A 55 GLN : amide:sc= -0.494 X(o=-0.49,f=-0.61) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc= -0.008 X(o=-0.008,f=0) USER MOD Single : A 70 HIS : no HD1:sc= -1.19 K(o=-1.2,f=-0.26) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 TYR OH : rot 180:sc= -0.0108 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 149:sc= -0.821 (180deg=-1.88!) USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -8.975 -6.921 -9.913 1.00 0.00 N ATOM 292 CA GLN A 20 -9.121 -5.475 -10.057 1.00 0.00 C ATOM 293 C GLN A 20 -8.611 -4.755 -8.813 1.00 0.00 C ATOM 294 O GLN A 20 -7.781 -3.851 -8.900 1.00 0.00 O ATOM 295 CB GLN A 20 -10.586 -5.111 -10.305 1.00 0.00 C ATOM 296 CG GLN A 20 -10.849 -4.545 -11.691 1.00 0.00 C ATOM 297 CD GLN A 20 -12.078 -3.658 -11.735 1.00 0.00 C ATOM 298 OE1 GLN A 20 -12.337 -2.891 -10.808 1.00 0.00 O ATOM 299 NE2 GLN A 20 -12.845 -3.760 -12.814 1.00 0.00 N ATOM 0 HA GLN A 20 -8.526 -5.156 -10.913 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.201 -6.000 -10.162 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.901 -4.382 -9.559 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.980 -3.972 -12.016 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.972 -5.366 -12.397 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.593 -4.409 -13.559 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.686 -3.189 -12.898 1.00 0.00 H new ATOM 308 N ARG A 21 -9.113 -5.169 -7.655 1.00 0.00 N ATOM 309 CA ARG A 21 -8.707 -4.574 -6.388 1.00 0.00 C ATOM 310 C ARG A 21 -7.197 -4.649 -6.226 1.00 0.00 C ATOM 311 O ARG A 21 -6.533 -3.638 -5.997 1.00 0.00 O ATOM 312 CB ARG A 21 -9.381 -5.297 -5.227 1.00 0.00 C ATOM 313 CG ARG A 21 -10.817 -4.859 -4.987 1.00 0.00 C ATOM 314 CD ARG A 21 -11.568 -5.866 -4.135 1.00 0.00 C ATOM 315 NE ARG A 21 -10.940 -6.049 -2.829 1.00 0.00 N ATOM 316 CZ ARG A 21 -11.579 -6.508 -1.756 1.00 0.00 C ATOM 317 NH1 ARG A 21 -12.864 -6.835 -1.829 1.00 0.00 N ATOM 318 NH2 ARG A 21 -10.931 -6.640 -0.606 1.00 0.00 N ATOM 0 H ARG A 21 -9.803 -5.915 -7.568 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.013 -3.528 -6.386 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.365 -6.370 -5.420 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.802 -5.127 -4.319 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.825 -3.886 -4.495 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.326 -4.737 -5.943 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.597 -5.532 -4.000 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.609 -6.823 -4.655 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.953 -5.811 -2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.366 -6.735 -2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.349 -7.186 -1.003 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.944 -6.390 -0.545 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.420 -6.992 0.217 1.00 0.00 H new ATOM 332 N GLN A 22 -6.663 -5.856 -6.354 1.00 0.00 N ATOM 333 CA GLN A 22 -5.232 -6.071 -6.231 1.00 0.00 C ATOM 334 C GLN A 22 -4.489 -5.505 -7.437 1.00 0.00 C ATOM 335 O GLN A 22 -3.269 -5.360 -7.408 1.00 0.00 O ATOM 336 CB GLN A 22 -4.929 -7.562 -6.080 1.00 0.00 C ATOM 337 CG GLN A 22 -3.692 -7.842 -5.245 1.00 0.00 C ATOM 338 CD GLN A 22 -3.672 -9.250 -4.684 1.00 0.00 C ATOM 339 OE1 GLN A 22 -4.257 -9.521 -3.636 1.00 0.00 O ATOM 340 NE2 GLN A 22 -2.994 -10.153 -5.382 1.00 0.00 N ATOM 0 H GLN A 22 -7.202 -6.701 -6.543 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.887 -5.547 -5.339 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.787 -8.055 -5.623 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.798 -8.001 -7.069 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.803 -7.686 -5.856 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.644 -7.127 -4.424 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.524 -9.882 -6.246 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.943 -11.118 -5.054 1.00 0.00 H new ATOM 349 N ALA A 23 -5.230 -5.177 -8.495 1.00 0.00 N ATOM 350 CA ALA A 23 -4.625 -4.618 -9.700 1.00 0.00 C ATOM 351 C ALA A 23 -4.047 -3.239 -9.420 1.00 0.00 C ATOM 352 O ALA A 23 -2.831 -3.061 -9.351 1.00 0.00 O ATOM 353 CB ALA A 23 -5.646 -4.536 -10.827 1.00 0.00 C ATOM 0 H ALA A 23 -6.243 -5.288 -8.541 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.816 -5.280 -10.009 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.174 -4.117 -11.716 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.021 -5.535 -11.052 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.475 -3.898 -10.521 1.00 0.00 H new ATOM 359 N LEU A 24 -4.933 -2.267 -9.256 1.00 0.00 N ATOM 360 CA LEU A 24 -4.523 -0.903 -8.981 1.00 0.00 C ATOM 361 C LEU A 24 -3.829 -0.818 -7.625 1.00 0.00 C ATOM 362 O LEU A 24 -2.876 -0.061 -7.452 1.00 0.00 O ATOM 363 CB LEU A 24 -5.740 0.021 -9.029 1.00 0.00 C ATOM 364 CG LEU A 24 -6.027 0.643 -10.398 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.840 1.465 -10.884 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.369 -0.446 -11.401 1.00 0.00 C ATOM 0 H LEU A 24 -5.943 -2.401 -9.309 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.812 -0.583 -9.743 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.618 -0.542 -8.711 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.597 0.823 -8.305 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.880 1.314 -10.300 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.070 1.896 -11.859 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.636 2.265 -10.173 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.963 0.823 -10.969 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.572 0.005 -12.372 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.530 -1.136 -11.489 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.251 -0.989 -11.062 1.00 0.00 H new ATOM 378 N GLY A 25 -4.297 -1.609 -6.666 1.00 0.00 N ATOM 379 CA GLY A 25 -3.689 -1.595 -5.350 1.00 0.00 C ATOM 380 C GLY A 25 -2.225 -1.984 -5.413 1.00 0.00 C ATOM 381 O GLY A 25 -1.378 -1.383 -4.743 1.00 0.00 O ATOM 0 H GLY A 25 -5.080 -2.254 -6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.784 -0.601 -4.914 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.222 -2.283 -4.694 1.00 0.00 H new ATOM 385 N GLU A 26 -1.914 -2.972 -6.247 1.00 0.00 N ATOM 386 CA GLU A 26 -0.537 -3.405 -6.414 1.00 0.00 C ATOM 387 C GLU A 26 0.322 -2.219 -6.832 1.00 0.00 C ATOM 388 O GLU A 26 1.508 -2.151 -6.504 1.00 0.00 O ATOM 389 CB GLU A 26 -0.435 -4.525 -7.454 1.00 0.00 C ATOM 390 CG GLU A 26 -0.140 -5.890 -6.850 1.00 0.00 C ATOM 391 CD GLU A 26 1.312 -6.047 -6.440 1.00 0.00 C ATOM 392 OE1 GLU A 26 2.136 -5.195 -6.832 1.00 0.00 O ATOM 393 OE2 GLU A 26 1.625 -7.023 -5.725 1.00 0.00 O ATOM 0 H GLU A 26 -2.593 -3.482 -6.812 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.177 -3.797 -5.463 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.370 -4.578 -8.012 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.349 -4.276 -8.169 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.778 -6.043 -5.979 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.395 -6.665 -7.572 1.00 0.00 H new ATOM 400 N GLN A 27 -0.290 -1.271 -7.546 1.00 0.00 N ATOM 401 CA GLN A 27 0.425 -0.081 -7.983 1.00 0.00 C ATOM 402 C GLN A 27 0.959 0.681 -6.776 1.00 0.00 C ATOM 403 O GLN A 27 2.041 1.266 -6.826 1.00 0.00 O ATOM 404 CB GLN A 27 -0.474 0.820 -8.827 1.00 0.00 C ATOM 405 CG GLN A 27 -0.862 0.200 -10.159 1.00 0.00 C ATOM 406 CD GLN A 27 -1.169 1.238 -11.218 1.00 0.00 C ATOM 407 OE1 GLN A 27 -0.627 2.343 -11.198 1.00 0.00 O ATOM 408 NE2 GLN A 27 -2.042 0.885 -12.152 1.00 0.00 N ATOM 0 H GLN A 27 -1.269 -1.308 -7.829 1.00 0.00 H new ATOM 0 HA GLN A 27 1.264 -0.394 -8.604 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.378 1.050 -8.264 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.038 1.765 -9.009 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.051 -0.440 -10.507 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.734 -0.438 -10.018 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.467 -0.042 -12.129 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.289 1.541 -12.893 1.00 0.00 H new ATOM 417 N LEU A 28 0.196 0.655 -5.682 1.00 0.00 N ATOM 418 CA LEU A 28 0.599 1.330 -4.449 1.00 0.00 C ATOM 419 C LEU A 28 1.966 0.823 -3.993 1.00 0.00 C ATOM 420 O LEU A 28 2.788 1.587 -3.487 1.00 0.00 O ATOM 421 CB LEU A 28 -0.441 1.097 -3.343 1.00 0.00 C ATOM 422 CG LEU A 28 -0.564 2.228 -2.313 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.519 3.299 -2.814 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.025 1.692 -0.960 1.00 0.00 C ATOM 0 H LEU A 28 -0.702 0.175 -5.625 1.00 0.00 H new ATOM 0 HA LEU A 28 0.664 2.400 -4.648 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.415 0.944 -3.808 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.190 0.175 -2.818 1.00 0.00 H new ATOM 0 HG LEU A 28 0.422 2.673 -2.180 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.596 4.094 -2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.144 3.711 -3.751 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.503 2.861 -2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.103 2.515 -0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.998 1.214 -1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.303 0.963 -0.592 1.00 0.00 H new ATOM 436 N TYR A 29 2.193 -0.475 -4.171 1.00 0.00 N ATOM 437 CA TYR A 29 3.456 -1.097 -3.772 1.00 0.00 C ATOM 438 C TYR A 29 4.583 -0.816 -4.776 1.00 0.00 C ATOM 439 O TYR A 29 5.666 -0.381 -4.391 1.00 0.00 O ATOM 440 CB TYR A 29 3.270 -2.607 -3.605 1.00 0.00 C ATOM 441 CG TYR A 29 4.546 -3.340 -3.254 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.278 -2.997 -2.123 1.00 0.00 C ATOM 443 CD2 TYR A 29 5.021 -4.368 -4.056 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.449 -3.660 -1.804 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.189 -5.037 -3.742 1.00 0.00 C ATOM 446 CZ TYR A 29 6.899 -4.678 -2.617 1.00 0.00 C ATOM 447 OH TYR A 29 8.064 -5.339 -2.306 1.00 0.00 O ATOM 0 H TYR A 29 1.520 -1.118 -4.589 1.00 0.00 H new ATOM 0 HA TYR A 29 3.748 -0.656 -2.819 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.530 -2.789 -2.826 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.867 -3.019 -4.530 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.927 -2.201 -1.484 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.469 -4.650 -4.940 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.008 -3.382 -0.923 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.543 -5.837 -4.375 1.00 0.00 H new ATOM 0 HH TYR A 29 8.808 -4.701 -2.291 1.00 0.00 H new ATOM 457 N LYS A 30 4.338 -1.074 -6.057 1.00 0.00 N ATOM 458 CA LYS A 30 5.360 -0.844 -7.081 1.00 0.00 C ATOM 459 C LYS A 30 5.784 0.621 -7.115 1.00 0.00 C ATOM 460 O LYS A 30 6.953 0.934 -7.342 1.00 0.00 O ATOM 461 CB LYS A 30 4.850 -1.261 -8.460 1.00 0.00 C ATOM 462 CG LYS A 30 3.572 -0.552 -8.861 1.00 0.00 C ATOM 463 CD LYS A 30 3.107 -0.954 -10.253 1.00 0.00 C ATOM 464 CE LYS A 30 3.914 -0.256 -11.336 1.00 0.00 C ATOM 465 NZ LYS A 30 4.296 -1.189 -12.433 1.00 0.00 N ATOM 0 H LYS A 30 3.453 -1.438 -6.411 1.00 0.00 H new ATOM 0 HA LYS A 30 6.226 -1.454 -6.822 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.621 -1.056 -9.203 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.679 -2.337 -8.467 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.789 -0.780 -8.138 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.731 0.526 -8.829 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.198 -2.034 -10.370 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.051 -0.708 -10.370 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.332 0.569 -11.747 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.813 0.176 -10.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.845 -0.674 -13.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.873 -1.963 -12.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.438 -1.582 -12.869 1.00 0.00 H new ATOM 479 N LYS A 31 4.824 1.516 -6.900 1.00 0.00 N ATOM 480 CA LYS A 31 5.093 2.949 -6.914 1.00 0.00 C ATOM 481 C LYS A 31 6.089 3.333 -5.822 1.00 0.00 C ATOM 482 O LYS A 31 6.934 4.206 -6.020 1.00 0.00 O ATOM 483 CB LYS A 31 3.790 3.728 -6.735 1.00 0.00 C ATOM 484 CG LYS A 31 3.859 5.157 -7.244 1.00 0.00 C ATOM 485 CD LYS A 31 3.259 5.284 -8.637 1.00 0.00 C ATOM 486 CE LYS A 31 2.301 6.461 -8.728 1.00 0.00 C ATOM 487 NZ LYS A 31 2.954 7.741 -8.337 1.00 0.00 N ATOM 0 H LYS A 31 3.851 1.273 -6.714 1.00 0.00 H new ATOM 0 HA LYS A 31 5.534 3.203 -7.878 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.989 3.204 -7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.527 3.741 -5.677 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.327 5.815 -6.557 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.897 5.488 -7.263 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.058 5.407 -9.368 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.732 4.365 -8.892 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.923 6.543 -9.747 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.442 6.280 -8.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.395 8.202 -7.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.912 7.548 -7.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.011 8.369 -9.164 1.00 0.00 H new ATOM 501 N VAL A 32 5.994 2.669 -4.673 1.00 0.00 N ATOM 502 CA VAL A 32 6.902 2.942 -3.568 1.00 0.00 C ATOM 503 C VAL A 32 8.231 2.221 -3.778 1.00 0.00 C ATOM 504 O VAL A 32 9.297 2.804 -3.581 1.00 0.00 O ATOM 505 CB VAL A 32 6.297 2.545 -2.208 1.00 0.00 C ATOM 506 CG1 VAL A 32 5.151 3.472 -1.839 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.830 1.103 -2.210 1.00 0.00 C ATOM 0 H VAL A 32 5.302 1.944 -4.486 1.00 0.00 H new ATOM 0 HA VAL A 32 7.073 4.018 -3.552 1.00 0.00 H new ATOM 0 HB VAL A 32 7.081 2.643 -1.457 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.738 3.174 -0.875 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.518 4.497 -1.776 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.374 3.411 -2.601 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.409 0.856 -1.236 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.070 0.968 -2.979 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.676 0.447 -2.417 1.00 0.00 H new ATOM 517 N SER A 33 8.165 0.959 -4.205 1.00 0.00 N ATOM 518 CA SER A 33 9.369 0.175 -4.470 1.00 0.00 C ATOM 519 C SER A 33 10.018 0.592 -5.793 1.00 0.00 C ATOM 520 O SER A 33 10.990 -0.019 -6.235 1.00 0.00 O ATOM 521 CB SER A 33 9.035 -1.320 -4.501 1.00 0.00 C ATOM 522 OG SER A 33 8.702 -1.745 -5.812 1.00 0.00 O ATOM 0 H SER A 33 7.292 0.460 -4.374 1.00 0.00 H new ATOM 0 HA SER A 33 10.078 0.366 -3.664 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.887 -1.893 -4.136 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.202 -1.523 -3.828 1.00 0.00 H new ATOM 0 HG SER A 33 8.495 -2.703 -5.803 1.00 0.00 H new ATOM 528 N ALA A 34 9.475 1.635 -6.423 1.00 0.00 N ATOM 529 CA ALA A 34 9.999 2.125 -7.692 1.00 0.00 C ATOM 530 C ALA A 34 11.465 2.540 -7.578 1.00 0.00 C ATOM 531 O ALA A 34 12.125 2.791 -8.586 1.00 0.00 O ATOM 532 CB ALA A 34 9.158 3.289 -8.191 1.00 0.00 C ATOM 0 H ALA A 34 8.671 2.155 -6.072 1.00 0.00 H new ATOM 0 HA ALA A 34 9.944 1.308 -8.411 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.559 3.647 -9.139 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.129 2.960 -8.333 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.183 4.096 -7.459 1.00 0.00 H new ATOM 538 N LYS A 35 11.973 2.612 -6.350 1.00 0.00 N ATOM 539 CA LYS A 35 13.360 2.998 -6.127 1.00 0.00 C ATOM 540 C LYS A 35 14.218 1.781 -5.784 1.00 0.00 C ATOM 541 O LYS A 35 15.439 1.811 -5.934 1.00 0.00 O ATOM 542 CB LYS A 35 13.443 4.026 -4.998 1.00 0.00 C ATOM 543 CG LYS A 35 14.792 4.719 -4.903 1.00 0.00 C ATOM 544 CD LYS A 35 14.947 5.788 -5.972 1.00 0.00 C ATOM 545 CE LYS A 35 16.034 6.786 -5.608 1.00 0.00 C ATOM 546 NZ LYS A 35 16.594 7.462 -6.811 1.00 0.00 N ATOM 0 H LYS A 35 11.447 2.409 -5.500 1.00 0.00 H new ATOM 0 HA LYS A 35 13.742 3.440 -7.047 1.00 0.00 H new ATOM 0 HB2 LYS A 35 12.667 4.778 -5.145 1.00 0.00 H new ATOM 0 HB3 LYS A 35 13.231 3.530 -4.051 1.00 0.00 H new ATOM 0 HG2 LYS A 35 14.901 5.171 -3.917 1.00 0.00 H new ATOM 0 HG3 LYS A 35 15.589 3.982 -5.006 1.00 0.00 H new ATOM 0 HD2 LYS A 35 15.187 5.318 -6.926 1.00 0.00 H new ATOM 0 HD3 LYS A 35 14.000 6.312 -6.104 1.00 0.00 H new ATOM 0 HE2 LYS A 35 15.627 7.534 -4.928 1.00 0.00 H new ATOM 0 HE3 LYS A 35 16.834 6.273 -5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 17.332 8.134 -6.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 17.006 6.751 -7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 15.836 7.973 -7.306 1.00 0.00 H new ATOM 560 N THR A 36 13.572 0.708 -5.333 1.00 0.00 N ATOM 561 CA THR A 36 14.277 -0.519 -4.980 1.00 0.00 C ATOM 562 C THR A 36 13.286 -1.650 -4.714 1.00 0.00 C ATOM 563 O THR A 36 12.139 -1.405 -4.342 1.00 0.00 O ATOM 564 CB THR A 36 15.163 -0.288 -3.751 1.00 0.00 C ATOM 565 OG1 THR A 36 15.942 -1.440 -3.467 1.00 0.00 O ATOM 566 CG2 THR A 36 14.378 0.065 -2.505 1.00 0.00 C ATOM 0 H THR A 36 12.561 0.665 -5.204 1.00 0.00 H new ATOM 0 HA THR A 36 14.911 -0.806 -5.819 1.00 0.00 H new ATOM 0 HB THR A 36 15.799 0.559 -4.008 1.00 0.00 H new ATOM 0 HG1 THR A 36 15.652 -1.829 -2.616 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.065 0.215 -1.672 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.812 0.980 -2.678 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.691 -0.746 -2.266 1.00 0.00 H new ATOM 574 N SER A 37 13.733 -2.890 -4.908 1.00 0.00 N ATOM 575 CA SER A 37 12.878 -4.056 -4.687 1.00 0.00 C ATOM 576 C SER A 37 12.933 -4.509 -3.230 1.00 0.00 C ATOM 577 O SER A 37 12.938 -5.706 -2.938 1.00 0.00 O ATOM 578 CB SER A 37 13.294 -5.204 -5.610 1.00 0.00 C ATOM 579 OG SER A 37 12.292 -6.207 -5.660 1.00 0.00 O ATOM 0 H SER A 37 14.679 -3.113 -5.217 1.00 0.00 H new ATOM 0 HA SER A 37 11.852 -3.769 -4.917 1.00 0.00 H new ATOM 0 HB2 SER A 37 13.479 -4.820 -6.613 1.00 0.00 H new ATOM 0 HB3 SER A 37 14.230 -5.638 -5.257 1.00 0.00 H new ATOM 0 HG SER A 37 12.144 -6.566 -4.760 1.00 0.00 H new ATOM 585 N ASN A 38 12.963 -3.541 -2.322 1.00 0.00 N ATOM 586 CA ASN A 38 13.003 -3.825 -0.896 1.00 0.00 C ATOM 587 C ASN A 38 11.613 -4.192 -0.382 1.00 0.00 C ATOM 588 O ASN A 38 10.807 -3.317 -0.066 1.00 0.00 O ATOM 589 CB ASN A 38 13.551 -2.618 -0.137 1.00 0.00 C ATOM 590 CG ASN A 38 15.062 -2.536 -0.200 1.00 0.00 C ATOM 591 OD1 ASN A 38 15.688 -3.105 -1.094 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.657 -1.821 0.749 1.00 0.00 N ATOM 0 H ASN A 38 12.960 -2.547 -2.552 1.00 0.00 H new ATOM 0 HA ASN A 38 13.664 -4.675 -0.728 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.122 -1.706 -0.552 1.00 0.00 H new ATOM 0 HB3 ASN A 38 13.236 -2.673 0.905 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.673 -1.727 0.755 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.098 -1.366 1.471 1.00 0.00 H new ATOM 599 N GLU A 39 11.336 -5.489 -0.302 1.00 0.00 N ATOM 600 CA GLU A 39 10.040 -5.964 0.170 1.00 0.00 C ATOM 601 C GLU A 39 9.725 -5.411 1.556 1.00 0.00 C ATOM 602 O GLU A 39 8.563 -5.209 1.906 1.00 0.00 O ATOM 603 CB GLU A 39 10.010 -7.492 0.192 1.00 0.00 C ATOM 604 CG GLU A 39 10.357 -8.119 -1.148 1.00 0.00 C ATOM 605 CD GLU A 39 9.963 -9.580 -1.235 1.00 0.00 C ATOM 606 OE1 GLU A 39 10.248 -10.330 -0.278 1.00 0.00 O ATOM 607 OE2 GLU A 39 9.372 -9.975 -2.262 1.00 0.00 O ATOM 0 H GLU A 39 11.990 -6.229 -0.557 1.00 0.00 H new ATOM 0 HA GLU A 39 9.277 -5.605 -0.521 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.710 -7.851 0.946 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.017 -7.825 0.495 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.857 -7.565 -1.943 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.429 -8.026 -1.320 1.00 0.00 H new ATOM 614 N GLU A 40 10.769 -5.156 2.339 1.00 0.00 N ATOM 615 CA GLU A 40 10.601 -4.614 3.682 1.00 0.00 C ATOM 616 C GLU A 40 10.454 -3.096 3.632 1.00 0.00 C ATOM 617 O GLU A 40 9.852 -2.491 4.514 1.00 0.00 O ATOM 618 CB GLU A 40 11.792 -4.999 4.564 1.00 0.00 C ATOM 619 CG GLU A 40 12.016 -6.501 4.664 1.00 0.00 C ATOM 620 CD GLU A 40 13.275 -6.957 3.950 1.00 0.00 C ATOM 621 OE1 GLU A 40 14.381 -6.663 4.448 1.00 0.00 O ATOM 622 OE2 GLU A 40 13.151 -7.611 2.893 1.00 0.00 O ATOM 0 H GLU A 40 11.739 -5.316 2.066 1.00 0.00 H new ATOM 0 HA GLU A 40 9.693 -5.037 4.112 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.693 -4.531 4.167 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.638 -4.596 5.565 1.00 0.00 H new ATOM 0 HG2 GLU A 40 12.076 -6.786 5.714 1.00 0.00 H new ATOM 0 HG3 GLU A 40 11.156 -7.021 4.242 1.00 0.00 H new ATOM 629 N ALA A 41 11.004 -2.488 2.588 1.00 0.00 N ATOM 630 CA ALA A 41 10.935 -1.041 2.410 1.00 0.00 C ATOM 631 C ALA A 41 9.561 -0.598 1.929 1.00 0.00 C ATOM 632 O ALA A 41 8.818 0.071 2.648 1.00 0.00 O ATOM 633 CB ALA A 41 11.977 -0.601 1.404 1.00 0.00 C ATOM 0 H ALA A 41 11.506 -2.977 1.847 1.00 0.00 H new ATOM 0 HA ALA A 41 11.124 -0.579 3.379 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.923 0.480 1.273 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.969 -0.874 1.765 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.791 -1.092 0.449 1.00 0.00 H new ATOM 639 N ALA A 42 9.245 -0.964 0.697 1.00 0.00 N ATOM 640 CA ALA A 42 7.979 -0.603 0.087 1.00 0.00 C ATOM 641 C ALA A 42 6.804 -1.135 0.895 1.00 0.00 C ATOM 642 O ALA A 42 5.792 -0.455 1.052 1.00 0.00 O ATOM 643 CB ALA A 42 7.927 -1.118 -1.340 1.00 0.00 C ATOM 0 H ALA A 42 9.856 -1.517 0.096 1.00 0.00 H new ATOM 0 HA ALA A 42 7.902 0.484 0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.974 -0.843 -1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.741 -0.678 -1.916 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.029 -2.203 -1.339 1.00 0.00 H new ATOM 649 N GLY A 43 6.947 -2.345 1.422 1.00 0.00 N ATOM 650 CA GLY A 43 5.887 -2.927 2.218 1.00 0.00 C ATOM 651 C GLY A 43 5.647 -2.150 3.495 1.00 0.00 C ATOM 652 O GLY A 43 4.537 -2.148 4.031 1.00 0.00 O ATOM 0 H GLY A 43 7.775 -2.930 1.312 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.968 -2.956 1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.142 -3.958 2.463 1.00 0.00 H new ATOM 656 N LYS A 44 6.688 -1.480 3.982 1.00 0.00 N ATOM 657 CA LYS A 44 6.576 -0.691 5.203 1.00 0.00 C ATOM 658 C LYS A 44 5.776 0.576 4.947 1.00 0.00 C ATOM 659 O LYS A 44 4.750 0.816 5.585 1.00 0.00 O ATOM 660 CB LYS A 44 7.960 -0.333 5.752 1.00 0.00 C ATOM 661 CG LYS A 44 8.200 -0.856 7.160 1.00 0.00 C ATOM 662 CD LYS A 44 9.505 -1.628 7.258 1.00 0.00 C ATOM 663 CE LYS A 44 9.629 -2.348 8.588 1.00 0.00 C ATOM 664 NZ LYS A 44 10.415 -3.606 8.461 1.00 0.00 N ATOM 0 H LYS A 44 7.613 -1.468 3.552 1.00 0.00 H new ATOM 0 HA LYS A 44 6.055 -1.295 5.946 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.723 -0.737 5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.076 0.751 5.749 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.218 -0.021 7.860 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.372 -1.501 7.454 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.562 -2.352 6.445 1.00 0.00 H new ATOM 0 HD3 LYS A 44 10.344 -0.943 7.135 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.108 -1.691 9.314 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.635 -2.577 8.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 10.479 -4.071 9.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.944 -4.243 7.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 11.372 -3.385 8.118 1.00 0.00 H new ATOM 678 N ILE A 45 6.251 1.389 4.013 1.00 0.00 N ATOM 679 CA ILE A 45 5.572 2.629 3.688 1.00 0.00 C ATOM 680 C ILE A 45 4.231 2.364 3.016 1.00 0.00 C ATOM 681 O ILE A 45 3.251 3.056 3.289 1.00 0.00 O ATOM 682 CB ILE A 45 6.437 3.545 2.809 1.00 0.00 C ATOM 683 CG1 ILE A 45 6.787 2.871 1.483 1.00 0.00 C ATOM 684 CG2 ILE A 45 7.697 3.936 3.567 1.00 0.00 C ATOM 685 CD1 ILE A 45 7.704 3.706 0.615 1.00 0.00 C ATOM 0 H ILE A 45 7.098 1.211 3.472 1.00 0.00 H new ATOM 0 HA ILE A 45 5.392 3.146 4.631 1.00 0.00 H new ATOM 0 HB ILE A 45 5.867 4.445 2.575 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.262 1.911 1.685 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.868 2.663 0.935 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.310 4.586 2.943 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.423 4.464 4.481 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.262 3.039 3.821 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.914 3.172 -0.311 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.222 4.656 0.384 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.637 3.893 1.146 1.00 0.00 H new ATOM 697 N THR A 46 4.171 1.340 2.164 1.00 0.00 N ATOM 698 CA THR A 46 2.915 0.994 1.505 1.00 0.00 C ATOM 699 C THR A 46 1.836 0.787 2.563 1.00 0.00 C ATOM 700 O THR A 46 0.662 1.084 2.342 1.00 0.00 O ATOM 701 CB THR A 46 3.068 -0.268 0.644 1.00 0.00 C ATOM 702 OG1 THR A 46 3.950 -0.034 -0.437 1.00 0.00 O ATOM 703 CG2 THR A 46 1.763 -0.763 0.055 1.00 0.00 C ATOM 0 H THR A 46 4.963 0.746 1.918 1.00 0.00 H new ATOM 0 HA THR A 46 2.629 1.811 0.843 1.00 0.00 H new ATOM 0 HB THR A 46 3.456 -1.027 1.324 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.844 -0.363 -0.207 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.948 -1.657 -0.541 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.068 -1.001 0.860 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.333 0.012 -0.579 1.00 0.00 H new ATOM 711 N GLY A 47 2.256 0.290 3.727 1.00 0.00 N ATOM 712 CA GLY A 47 1.328 0.066 4.819 1.00 0.00 C ATOM 713 C GLY A 47 0.693 1.357 5.287 1.00 0.00 C ATOM 714 O GLY A 47 -0.503 1.398 5.580 1.00 0.00 O ATOM 0 H GLY A 47 3.224 0.039 3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.550 -0.627 4.499 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.852 -0.405 5.651 1.00 0.00 H new ATOM 718 N MET A 48 1.488 2.424 5.339 1.00 0.00 N ATOM 719 CA MET A 48 0.979 3.725 5.752 1.00 0.00 C ATOM 720 C MET A 48 -0.057 4.205 4.746 1.00 0.00 C ATOM 721 O MET A 48 -1.165 4.595 5.117 1.00 0.00 O ATOM 722 CB MET A 48 2.119 4.739 5.871 1.00 0.00 C ATOM 723 CG MET A 48 2.849 4.666 7.200 1.00 0.00 C ATOM 724 SD MET A 48 4.316 3.619 7.127 1.00 0.00 S ATOM 725 CE MET A 48 5.616 4.840 7.286 1.00 0.00 C ATOM 0 H MET A 48 2.480 2.412 5.102 1.00 0.00 H new ATOM 0 HA MET A 48 0.511 3.629 6.732 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.831 4.571 5.063 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.718 5.744 5.739 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.139 5.671 7.507 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.171 4.283 7.963 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.212 4.858 6.374 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.174 5.823 7.450 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.254 4.584 8.132 1.00 0.00 H new ATOM 735 N ILE A 49 0.303 4.143 3.464 1.00 0.00 N ATOM 736 CA ILE A 49 -0.602 4.540 2.391 1.00 0.00 C ATOM 737 C ILE A 49 -1.695 3.491 2.192 1.00 0.00 C ATOM 738 O ILE A 49 -2.560 3.636 1.327 1.00 0.00 O ATOM 739 CB ILE A 49 0.150 4.728 1.058 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.364 5.637 1.250 1.00 0.00 C ATOM 741 CG2 ILE A 49 -0.782 5.293 -0.003 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.667 4.990 0.838 1.00 0.00 C ATOM 0 H ILE A 49 1.217 3.821 3.145 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.048 5.490 2.685 1.00 0.00 H new ATOM 0 HB ILE A 49 0.503 3.754 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.221 6.550 0.672 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.427 5.930 2.298 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.235 5.420 -0.937 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.614 4.606 -0.159 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.166 6.259 0.327 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.488 5.689 1.000 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.832 4.092 1.434 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.622 4.722 -0.217 1.00 0.00 H new ATOM 754 N LEU A 50 -1.649 2.434 3.004 1.00 0.00 N ATOM 755 CA LEU A 50 -2.630 1.360 2.929 1.00 0.00 C ATOM 756 C LEU A 50 -3.935 1.753 3.618 1.00 0.00 C ATOM 757 O LEU A 50 -4.824 0.921 3.800 1.00 0.00 O ATOM 758 CB LEU A 50 -2.069 0.090 3.569 1.00 0.00 C ATOM 759 CG LEU A 50 -2.284 -1.187 2.758 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.768 -1.437 2.544 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.561 -1.095 1.425 1.00 0.00 C ATOM 0 H LEU A 50 -0.938 2.302 3.723 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.842 1.173 1.876 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.000 0.224 3.732 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.527 -0.038 4.550 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.871 -2.027 3.317 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.903 -2.350 1.965 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.262 -1.543 3.510 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.204 -0.597 2.004 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.724 -2.012 0.859 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.946 -0.246 0.860 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.493 -0.960 1.599 1.00 0.00 H new ATOM 773 N ASP A 51 -4.051 3.024 3.988 1.00 0.00 N ATOM 774 CA ASP A 51 -5.250 3.520 4.642 1.00 0.00 C ATOM 775 C ASP A 51 -6.395 3.649 3.641 1.00 0.00 C ATOM 776 O ASP A 51 -7.561 3.721 4.026 1.00 0.00 O ATOM 777 CB ASP A 51 -4.971 4.875 5.300 1.00 0.00 C ATOM 778 CG ASP A 51 -5.221 4.857 6.796 1.00 0.00 C ATOM 779 OD1 ASP A 51 -6.235 4.267 7.222 1.00 0.00 O ATOM 780 OD2 ASP A 51 -4.402 5.436 7.541 1.00 0.00 O ATOM 0 H ASP A 51 -3.327 3.728 3.845 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.543 2.806 5.412 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.936 5.161 5.111 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.601 5.636 4.839 1.00 0.00 H new ATOM 785 N LEU A 52 -6.055 3.677 2.351 1.00 0.00 N ATOM 786 CA LEU A 52 -7.052 3.798 1.302 1.00 0.00 C ATOM 787 C LEU A 52 -7.555 2.416 0.880 1.00 0.00 C ATOM 788 O LEU A 52 -6.765 1.562 0.476 1.00 0.00 O ATOM 789 CB LEU A 52 -6.441 4.521 0.106 1.00 0.00 C ATOM 790 CG LEU A 52 -6.393 6.047 0.212 1.00 0.00 C ATOM 791 CD1 LEU A 52 -5.585 6.494 1.423 1.00 0.00 C ATOM 792 CD2 LEU A 52 -5.803 6.633 -1.055 1.00 0.00 C ATOM 0 H LEU A 52 -5.094 3.617 2.014 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.899 4.371 1.679 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.426 4.152 -0.039 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -7.008 4.254 -0.786 1.00 0.00 H new ATOM 0 HG LEU A 52 -7.413 6.411 0.338 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.571 7.583 1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -6.041 6.098 2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.564 6.121 1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.772 7.719 -0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.792 6.250 -1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.420 6.351 -1.908 1.00 0.00 H new ATOM 804 N PRO A 53 -8.876 2.171 0.975 1.00 0.00 N ATOM 805 CA PRO A 53 -9.470 0.881 0.605 1.00 0.00 C ATOM 806 C PRO A 53 -8.962 0.358 -0.738 1.00 0.00 C ATOM 807 O PRO A 53 -8.200 1.032 -1.428 1.00 0.00 O ATOM 808 CB PRO A 53 -10.961 1.199 0.524 1.00 0.00 C ATOM 809 CG PRO A 53 -11.158 2.311 1.494 1.00 0.00 C ATOM 810 CD PRO A 53 -9.894 3.127 1.457 1.00 0.00 C ATOM 0 HA PRO A 53 -9.218 0.098 1.320 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.249 1.496 -0.484 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -11.567 0.332 0.786 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.021 2.918 1.221 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.344 1.925 2.496 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.989 3.983 0.788 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.641 3.519 2.442 1.00 0.00 H new ATOM 818 N PRO A 54 -9.378 -0.862 -1.125 1.00 0.00 N ATOM 819 CA PRO A 54 -8.957 -1.475 -2.390 1.00 0.00 C ATOM 820 C PRO A 54 -9.182 -0.563 -3.593 1.00 0.00 C ATOM 821 O PRO A 54 -8.229 -0.126 -4.236 1.00 0.00 O ATOM 822 CB PRO A 54 -9.839 -2.722 -2.493 1.00 0.00 C ATOM 823 CG PRO A 54 -10.188 -3.055 -1.085 1.00 0.00 C ATOM 824 CD PRO A 54 -10.286 -1.740 -0.361 1.00 0.00 C ATOM 0 HA PRO A 54 -7.888 -1.687 -2.397 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.732 -2.527 -3.087 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.309 -3.544 -2.974 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.131 -3.599 -1.035 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -9.427 -3.693 -0.635 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.307 -1.358 -0.358 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -9.976 -1.830 0.680 1.00 0.00 H new ATOM 832 N GLN A 55 -10.445 -0.282 -3.894 1.00 0.00 N ATOM 833 CA GLN A 55 -10.787 0.576 -5.024 1.00 0.00 C ATOM 834 C GLN A 55 -10.535 2.046 -4.703 1.00 0.00 C ATOM 835 O GLN A 55 -10.038 2.798 -5.541 1.00 0.00 O ATOM 836 CB GLN A 55 -12.250 0.377 -5.423 1.00 0.00 C ATOM 837 CG GLN A 55 -12.658 -1.083 -5.531 1.00 0.00 C ATOM 838 CD GLN A 55 -13.178 -1.444 -6.909 1.00 0.00 C ATOM 839 OE1 GLN A 55 -13.836 -0.638 -7.567 1.00 0.00 O ATOM 840 NE2 GLN A 55 -12.882 -2.659 -7.354 1.00 0.00 N ATOM 0 H GLN A 55 -11.248 -0.635 -3.373 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.145 0.293 -5.858 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.888 0.871 -4.690 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.427 0.867 -6.381 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -11.802 -1.714 -5.293 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -13.427 -1.297 -4.789 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -12.334 -3.295 -6.775 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -13.203 -2.957 -8.275 1.00 0.00 H new ATOM 849 N GLU A 56 -10.891 2.449 -3.488 1.00 0.00 N ATOM 850 CA GLU A 56 -10.720 3.833 -3.054 1.00 0.00 C ATOM 851 C GLU A 56 -9.259 4.279 -3.117 1.00 0.00 C ATOM 852 O GLU A 56 -8.972 5.476 -3.089 1.00 0.00 O ATOM 853 CB GLU A 56 -11.252 4.008 -1.631 1.00 0.00 C ATOM 854 CG GLU A 56 -12.714 3.615 -1.477 1.00 0.00 C ATOM 855 CD GLU A 56 -13.521 4.652 -0.721 1.00 0.00 C ATOM 856 OE1 GLU A 56 -13.025 5.158 0.308 1.00 0.00 O ATOM 857 OE2 GLU A 56 -14.651 4.957 -1.157 1.00 0.00 O ATOM 0 H GLU A 56 -11.301 1.836 -2.784 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.289 4.461 -3.740 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -10.649 3.408 -0.950 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -11.130 5.049 -1.332 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -13.153 3.468 -2.464 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.776 2.660 -0.955 1.00 0.00 H new ATOM 864 N VAL A 57 -8.337 3.326 -3.207 1.00 0.00 N ATOM 865 CA VAL A 57 -6.920 3.661 -3.274 1.00 0.00 C ATOM 866 C VAL A 57 -6.469 3.885 -4.716 1.00 0.00 C ATOM 867 O VAL A 57 -5.515 4.621 -4.966 1.00 0.00 O ATOM 868 CB VAL A 57 -6.041 2.575 -2.614 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.042 1.286 -3.427 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.622 3.087 -2.416 1.00 0.00 C ATOM 0 H VAL A 57 -8.542 2.327 -3.235 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.792 4.590 -2.718 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.468 2.347 -1.637 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.414 0.544 -2.934 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.060 0.905 -3.504 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.652 1.485 -4.425 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.016 2.310 -1.950 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.192 3.351 -3.382 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.639 3.967 -1.774 1.00 0.00 H new ATOM 880 N PHE A 58 -7.162 3.246 -5.660 1.00 0.00 N ATOM 881 CA PHE A 58 -6.835 3.370 -7.085 1.00 0.00 C ATOM 882 C PHE A 58 -6.526 4.822 -7.477 1.00 0.00 C ATOM 883 O PHE A 58 -5.516 5.092 -8.129 1.00 0.00 O ATOM 884 CB PHE A 58 -7.989 2.863 -7.963 1.00 0.00 C ATOM 885 CG PHE A 58 -8.270 1.386 -7.878 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.717 0.594 -6.882 1.00 0.00 C ATOM 887 CD2 PHE A 58 -9.101 0.790 -8.814 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.991 -0.761 -6.825 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.377 -0.560 -8.761 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.822 -1.336 -7.767 1.00 0.00 C ATOM 0 H PHE A 58 -7.955 2.636 -5.465 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.947 2.760 -7.251 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.895 3.404 -7.689 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.770 3.114 -9.001 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -7.066 1.040 -6.144 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.539 1.392 -9.596 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.556 -1.368 -6.045 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -10.027 -1.008 -9.498 1.00 0.00 H new ATOM 0 HZ PHE A 58 -9.037 -2.394 -7.724 1.00 0.00 H new ATOM 900 N PRO A 59 -7.403 5.775 -7.099 1.00 0.00 N ATOM 901 CA PRO A 59 -7.230 7.199 -7.434 1.00 0.00 C ATOM 902 C PRO A 59 -5.915 7.778 -6.926 1.00 0.00 C ATOM 903 O PRO A 59 -5.341 8.676 -7.542 1.00 0.00 O ATOM 904 CB PRO A 59 -8.416 7.879 -6.737 1.00 0.00 C ATOM 905 CG PRO A 59 -9.425 6.799 -6.563 1.00 0.00 C ATOM 906 CD PRO A 59 -8.639 5.543 -6.330 1.00 0.00 C ATOM 0 HA PRO A 59 -7.201 7.352 -8.513 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.121 8.303 -5.777 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.812 8.697 -7.338 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.084 7.011 -5.721 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.057 6.707 -7.447 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.432 5.388 -5.271 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.174 4.661 -6.683 1.00 0.00 H new ATOM 914 N LEU A 60 -5.449 7.267 -5.799 1.00 0.00 N ATOM 915 CA LEU A 60 -4.208 7.738 -5.202 1.00 0.00 C ATOM 916 C LEU A 60 -2.996 7.118 -5.888 1.00 0.00 C ATOM 917 O LEU A 60 -2.079 7.820 -6.314 1.00 0.00 O ATOM 918 CB LEU A 60 -4.198 7.396 -3.708 1.00 0.00 C ATOM 919 CG LEU A 60 -2.830 7.482 -3.016 1.00 0.00 C ATOM 920 CD1 LEU A 60 -2.796 8.643 -2.038 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.502 6.174 -2.305 1.00 0.00 C ATOM 0 H LEU A 60 -5.912 6.523 -5.277 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.150 8.819 -5.332 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.887 8.067 -3.195 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.585 6.385 -3.583 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.073 7.655 -3.781 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.818 8.686 -1.558 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.979 9.575 -2.573 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.566 8.503 -1.280 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.529 6.257 -1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.264 5.967 -1.554 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.479 5.361 -3.031 1.00 0.00 H new ATOM 933 N LEU A 61 -2.992 5.795 -5.962 1.00 0.00 N ATOM 934 CA LEU A 61 -1.885 5.059 -6.562 1.00 0.00 C ATOM 935 C LEU A 61 -1.725 5.341 -8.058 1.00 0.00 C ATOM 936 O LEU A 61 -0.746 4.907 -8.665 1.00 0.00 O ATOM 937 CB LEU A 61 -2.064 3.557 -6.342 1.00 0.00 C ATOM 938 CG LEU A 61 -3.474 3.026 -6.604 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.603 2.542 -8.038 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.816 1.916 -5.620 1.00 0.00 C ATOM 0 H LEU A 61 -3.747 5.205 -5.612 1.00 0.00 H new ATOM 0 HA LEU A 61 -0.978 5.404 -6.066 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.366 3.025 -6.989 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.789 3.321 -5.314 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.185 3.839 -6.457 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.613 2.168 -8.206 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.404 3.368 -8.720 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.885 1.742 -8.218 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.823 1.549 -5.820 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.103 1.099 -5.731 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.767 2.304 -4.603 1.00 0.00 H new ATOM 952 N GLU A 62 -2.673 6.054 -8.659 1.00 0.00 N ATOM 953 CA GLU A 62 -2.594 6.356 -10.086 1.00 0.00 C ATOM 954 C GLU A 62 -2.170 7.803 -10.323 1.00 0.00 C ATOM 955 O GLU A 62 -1.725 8.154 -11.416 1.00 0.00 O ATOM 956 CB GLU A 62 -3.942 6.096 -10.762 1.00 0.00 C ATOM 957 CG GLU A 62 -5.079 6.931 -10.193 1.00 0.00 C ATOM 958 CD GLU A 62 -5.549 8.011 -11.149 1.00 0.00 C ATOM 959 OE1 GLU A 62 -4.727 8.484 -11.963 1.00 0.00 O ATOM 960 OE2 GLU A 62 -6.739 8.384 -11.085 1.00 0.00 O ATOM 0 H GLU A 62 -3.496 6.430 -8.188 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.840 5.700 -10.522 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.850 6.301 -11.829 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -4.192 5.040 -10.661 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.917 6.278 -9.949 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.753 7.393 -9.261 1.00 0.00 H new ATOM 967 N SER A 63 -2.299 8.638 -9.297 1.00 0.00 N ATOM 968 CA SER A 63 -1.917 10.040 -9.409 1.00 0.00 C ATOM 969 C SER A 63 -0.572 10.286 -8.732 1.00 0.00 C ATOM 970 O SER A 63 -0.400 9.995 -7.549 1.00 0.00 O ATOM 971 CB SER A 63 -2.986 10.934 -8.785 1.00 0.00 C ATOM 972 OG SER A 63 -2.989 12.220 -9.380 1.00 0.00 O ATOM 0 H SER A 63 -2.663 8.369 -8.383 1.00 0.00 H new ATOM 0 HA SER A 63 -1.825 10.285 -10.467 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.966 10.472 -8.906 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.807 11.026 -7.714 1.00 0.00 H new ATOM 0 HG SER A 63 -3.684 12.772 -8.963 1.00 0.00 H new ATOM 978 N ASP A 64 0.379 10.817 -9.491 1.00 0.00 N ATOM 979 CA ASP A 64 1.710 11.095 -8.963 1.00 0.00 C ATOM 980 C ASP A 64 1.650 12.079 -7.797 1.00 0.00 C ATOM 981 O ASP A 64 2.222 11.831 -6.736 1.00 0.00 O ATOM 982 CB ASP A 64 2.616 11.647 -10.065 1.00 0.00 C ATOM 983 CG ASP A 64 3.045 10.581 -11.055 1.00 0.00 C ATOM 984 OD1 ASP A 64 3.278 9.432 -10.625 1.00 0.00 O ATOM 985 OD2 ASP A 64 3.150 10.896 -12.259 1.00 0.00 O ATOM 0 H ASP A 64 0.254 11.064 -10.473 1.00 0.00 H new ATOM 0 HA ASP A 64 2.124 10.156 -8.596 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.093 12.442 -10.596 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.501 12.095 -9.613 1.00 0.00 H new ATOM 990 N GLU A 65 0.961 13.197 -8.004 1.00 0.00 N ATOM 991 CA GLU A 65 0.837 14.219 -6.968 1.00 0.00 C ATOM 992 C GLU A 65 0.138 13.664 -5.727 1.00 0.00 C ATOM 993 O GLU A 65 0.628 13.818 -4.609 1.00 0.00 O ATOM 994 CB GLU A 65 0.076 15.430 -7.506 1.00 0.00 C ATOM 995 CG GLU A 65 0.660 16.764 -7.067 1.00 0.00 C ATOM 996 CD GLU A 65 1.535 17.396 -8.132 1.00 0.00 C ATOM 997 OE1 GLU A 65 2.446 16.708 -8.637 1.00 0.00 O ATOM 998 OE2 GLU A 65 1.308 18.580 -8.460 1.00 0.00 O ATOM 0 H GLU A 65 0.481 13.419 -8.876 1.00 0.00 H new ATOM 0 HA GLU A 65 1.841 14.531 -6.680 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.068 15.388 -8.595 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.961 15.372 -7.177 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.152 17.447 -6.816 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.246 16.619 -6.159 1.00 0.00 H new ATOM 1005 N LEU A 66 -1.007 13.017 -5.931 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.768 12.439 -4.825 1.00 0.00 C ATOM 1007 C LEU A 66 -0.923 11.418 -4.066 1.00 0.00 C ATOM 1008 O LEU A 66 -1.065 11.260 -2.853 1.00 0.00 O ATOM 1009 CB LEU A 66 -3.049 11.783 -5.353 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.315 12.059 -4.534 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.170 11.508 -3.124 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.614 13.551 -4.500 1.00 0.00 C ATOM 0 H LEU A 66 -1.428 12.880 -6.850 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.040 13.239 -4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.217 12.123 -6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.893 10.705 -5.397 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.153 11.553 -5.014 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.078 11.714 -2.558 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.006 10.431 -3.169 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.321 11.984 -2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.516 13.728 -3.914 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.776 14.080 -4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.764 13.915 -5.516 1.00 0.00 H new ATOM 1024 N PHE A 67 -0.031 10.740 -4.786 1.00 0.00 N ATOM 1025 CA PHE A 67 0.846 9.747 -4.175 1.00 0.00 C ATOM 1026 C PHE A 67 1.900 10.425 -3.315 1.00 0.00 C ATOM 1027 O PHE A 67 2.078 10.084 -2.149 1.00 0.00 O ATOM 1028 CB PHE A 67 1.534 8.894 -5.244 1.00 0.00 C ATOM 1029 CG PHE A 67 1.851 7.500 -4.782 1.00 0.00 C ATOM 1030 CD1 PHE A 67 0.888 6.511 -4.849 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.105 7.177 -4.277 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.161 5.226 -4.424 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.383 5.893 -3.847 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.408 4.916 -3.921 1.00 0.00 C ATOM 0 H PHE A 67 0.102 10.861 -5.790 1.00 0.00 H new ATOM 0 HA PHE A 67 0.231 9.100 -3.549 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.893 8.840 -6.124 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.457 9.385 -5.552 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -0.091 6.746 -5.239 1.00 0.00 H new ATOM 0 HD2 PHE A 67 3.870 7.937 -4.220 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.399 4.464 -4.485 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.360 5.654 -3.454 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.622 3.912 -3.586 1.00 0.00 H new ATOM 1044 N GLU A 68 2.597 11.390 -3.907 1.00 0.00 N ATOM 1045 CA GLU A 68 3.644 12.128 -3.208 1.00 0.00 C ATOM 1046 C GLU A 68 3.227 12.492 -1.785 1.00 0.00 C ATOM 1047 O GLU A 68 3.965 12.243 -0.840 1.00 0.00 O ATOM 1048 CB GLU A 68 3.999 13.397 -3.984 1.00 0.00 C ATOM 1049 CG GLU A 68 4.841 13.134 -5.219 1.00 0.00 C ATOM 1050 CD GLU A 68 5.177 14.404 -5.975 1.00 0.00 C ATOM 1051 OE1 GLU A 68 4.237 15.113 -6.390 1.00 0.00 O ATOM 1052 OE2 GLU A 68 6.380 14.688 -6.150 1.00 0.00 O ATOM 0 H GLU A 68 2.455 11.680 -4.874 1.00 0.00 H new ATOM 0 HA GLU A 68 4.518 11.480 -3.145 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.079 13.901 -4.281 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.537 14.078 -3.325 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.764 12.635 -4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.307 12.452 -5.880 1.00 0.00 H new ATOM 1059 N GLN A 69 2.038 13.077 -1.645 1.00 0.00 N ATOM 1060 CA GLN A 69 1.521 13.480 -0.335 1.00 0.00 C ATOM 1061 C GLN A 69 1.496 12.306 0.644 1.00 0.00 C ATOM 1062 O GLN A 69 2.173 12.327 1.672 1.00 0.00 O ATOM 1063 CB GLN A 69 0.113 14.066 -0.482 1.00 0.00 C ATOM 1064 CG GLN A 69 0.061 15.573 -0.292 1.00 0.00 C ATOM 1065 CD GLN A 69 0.519 16.328 -1.523 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -0.298 16.774 -2.330 1.00 0.00 O ATOM 1067 NE2 GLN A 69 1.830 16.473 -1.674 1.00 0.00 N ATOM 0 H GLN A 69 1.412 13.283 -2.424 1.00 0.00 H new ATOM 0 HA GLN A 69 2.191 14.240 0.067 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.273 13.819 -1.471 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.547 13.593 0.245 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -0.958 15.870 -0.046 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.688 15.851 0.555 1.00 0.00 H new ATOM 0 HE21 GLN A 69 2.469 16.086 -0.979 1.00 0.00 H new ATOM 0 HE22 GLN A 69 2.198 16.971 -2.485 1.00 0.00 H new ATOM 1076 N HIS A 70 0.700 11.294 0.322 1.00 0.00 N ATOM 1077 CA HIS A 70 0.577 10.123 1.184 1.00 0.00 C ATOM 1078 C HIS A 70 1.919 9.413 1.299 1.00 0.00 C ATOM 1079 O HIS A 70 2.384 9.116 2.400 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.481 9.161 0.636 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.824 9.325 1.278 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.125 8.841 2.535 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -2.951 9.929 0.832 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.377 9.139 2.835 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -3.900 9.801 1.818 1.00 0.00 N ATOM 0 H HIS A 70 0.132 11.259 -0.525 1.00 0.00 H new ATOM 0 HA HIS A 70 0.265 10.454 2.175 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.579 9.315 -0.439 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.140 8.136 0.782 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -3.080 10.420 -0.121 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -3.885 8.885 3.753 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.854 10.159 1.772 1.00 0.00 H new ATOM 1093 N TYR A 71 2.541 9.154 0.160 1.00 0.00 N ATOM 1094 CA TYR A 71 3.835 8.490 0.127 1.00 0.00 C ATOM 1095 C TYR A 71 4.916 9.352 0.792 1.00 0.00 C ATOM 1096 O TYR A 71 6.007 8.864 1.086 1.00 0.00 O ATOM 1097 CB TYR A 71 4.203 8.159 -1.327 1.00 0.00 C ATOM 1098 CG TYR A 71 5.682 8.010 -1.597 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.396 6.919 -1.119 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.359 8.963 -2.343 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.749 6.786 -1.377 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.706 8.837 -2.608 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.398 7.749 -2.123 1.00 0.00 C ATOM 1104 OH TYR A 71 9.742 7.621 -2.387 1.00 0.00 O ATOM 0 H TYR A 71 2.169 9.395 -0.759 1.00 0.00 H new ATOM 0 HA TYR A 71 3.772 7.561 0.694 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.703 7.233 -1.610 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.809 8.944 -1.973 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.888 6.164 -0.538 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.821 9.819 -2.723 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.294 5.934 -0.997 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.216 9.588 -3.193 1.00 0.00 H new ATOM 0 HH TYR A 71 10.044 8.383 -2.925 1.00 0.00 H new ATOM 1114 N LYS A 72 4.612 10.629 1.038 1.00 0.00 N ATOM 1115 CA LYS A 72 5.573 11.526 1.677 1.00 0.00 C ATOM 1116 C LYS A 72 5.771 11.151 3.141 1.00 0.00 C ATOM 1117 O LYS A 72 6.882 10.832 3.565 1.00 0.00 O ATOM 1118 CB LYS A 72 5.115 12.982 1.578 1.00 0.00 C ATOM 1119 CG LYS A 72 6.262 13.977 1.587 1.00 0.00 C ATOM 1120 CD LYS A 72 6.394 14.661 2.937 1.00 0.00 C ATOM 1121 CE LYS A 72 5.349 15.750 3.112 1.00 0.00 C ATOM 1122 NZ LYS A 72 5.842 17.071 2.638 1.00 0.00 N ATOM 0 H LYS A 72 3.717 11.060 0.806 1.00 0.00 H new ATOM 0 HA LYS A 72 6.522 11.420 1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.538 13.112 0.662 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.446 13.202 2.410 1.00 0.00 H new ATOM 0 HG2 LYS A 72 7.193 13.463 1.345 1.00 0.00 H new ATOM 0 HG3 LYS A 72 6.101 14.727 0.812 1.00 0.00 H new ATOM 0 HD2 LYS A 72 6.289 13.923 3.732 1.00 0.00 H new ATOM 0 HD3 LYS A 72 7.390 15.092 3.032 1.00 0.00 H new ATOM 0 HE2 LYS A 72 4.447 15.480 2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 72 5.072 15.822 4.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 5.101 17.787 2.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 6.688 17.341 3.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 6.083 17.010 1.628 1.00 0.00 H new ATOM 1136 N GLU A 73 4.686 11.193 3.913 1.00 0.00 N ATOM 1137 CA GLU A 73 4.746 10.856 5.331 1.00 0.00 C ATOM 1138 C GLU A 73 5.417 9.500 5.524 1.00 0.00 C ATOM 1139 O GLU A 73 6.124 9.276 6.508 1.00 0.00 O ATOM 1140 CB GLU A 73 3.340 10.839 5.935 1.00 0.00 C ATOM 1141 CG GLU A 73 2.665 12.203 5.941 1.00 0.00 C ATOM 1142 CD GLU A 73 1.325 12.198 5.231 1.00 0.00 C ATOM 1143 OE1 GLU A 73 1.305 11.988 4.000 1.00 0.00 O ATOM 1144 OE2 GLU A 73 0.295 12.403 5.908 1.00 0.00 O ATOM 0 H GLU A 73 3.759 11.456 3.580 1.00 0.00 H new ATOM 0 HA GLU A 73 5.336 11.616 5.843 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.721 10.139 5.374 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.397 10.466 6.958 1.00 0.00 H new ATOM 0 HG2 GLU A 73 2.524 12.529 6.971 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.321 12.930 5.463 1.00 0.00 H new ATOM 1151 N ALA A 74 5.197 8.603 4.567 1.00 0.00 N ATOM 1152 CA ALA A 74 5.784 7.274 4.612 1.00 0.00 C ATOM 1153 C ALA A 74 7.267 7.338 4.267 1.00 0.00 C ATOM 1154 O ALA A 74 8.099 6.717 4.927 1.00 0.00 O ATOM 1155 CB ALA A 74 5.053 6.353 3.651 1.00 0.00 C ATOM 0 H ALA A 74 4.613 8.777 3.749 1.00 0.00 H new ATOM 0 HA ALA A 74 5.684 6.877 5.622 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.498 5.359 3.690 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.002 6.291 3.934 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.133 6.747 2.638 1.00 0.00 H new ATOM 1161 N SER A 75 7.588 8.106 3.225 1.00 0.00 N ATOM 1162 CA SER A 75 8.971 8.267 2.786 1.00 0.00 C ATOM 1163 C SER A 75 9.874 8.553 3.983 1.00 0.00 C ATOM 1164 O SER A 75 10.861 7.856 4.208 1.00 0.00 O ATOM 1165 CB SER A 75 9.076 9.388 1.753 1.00 0.00 C ATOM 1166 OG SER A 75 10.409 9.858 1.640 1.00 0.00 O ATOM 0 H SER A 75 6.908 8.626 2.671 1.00 0.00 H new ATOM 0 HA SER A 75 9.300 7.339 2.318 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.732 9.027 0.784 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.420 10.211 2.038 1.00 0.00 H new ATOM 0 HG SER A 75 10.448 10.574 0.972 1.00 0.00 H new ATOM 1172 N ALA A 76 9.526 9.571 4.762 1.00 0.00 N ATOM 1173 CA ALA A 76 10.306 9.918 5.947 1.00 0.00 C ATOM 1174 C ALA A 76 10.571 8.669 6.788 1.00 0.00 C ATOM 1175 O ALA A 76 11.688 8.444 7.255 1.00 0.00 O ATOM 1176 CB ALA A 76 9.581 10.977 6.767 1.00 0.00 C ATOM 0 H ALA A 76 8.715 10.167 4.597 1.00 0.00 H new ATOM 0 HA ALA A 76 11.264 10.329 5.630 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.175 11.225 7.647 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.438 11.872 6.161 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.610 10.593 7.081 1.00 0.00 H new ATOM 1182 N ALA A 77 9.533 7.851 6.951 1.00 0.00 N ATOM 1183 CA ALA A 77 9.638 6.605 7.710 1.00 0.00 C ATOM 1184 C ALA A 77 10.360 5.536 6.894 1.00 0.00 C ATOM 1185 O ALA A 77 10.900 4.574 7.439 1.00 0.00 O ATOM 1186 CB ALA A 77 8.258 6.112 8.106 1.00 0.00 C ATOM 0 H ALA A 77 8.605 8.029 6.566 1.00 0.00 H new ATOM 0 HA ALA A 77 10.216 6.802 8.613 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.351 5.184 8.670 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.766 6.864 8.723 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.664 5.933 7.209 1.00 0.00 H new ATOM 1192 N TYR A 78 10.375 5.734 5.582 1.00 0.00 N ATOM 1193 CA TYR A 78 11.038 4.819 4.663 1.00 0.00 C ATOM 1194 C TYR A 78 12.504 4.676 5.053 1.00 0.00 C ATOM 1195 O TYR A 78 13.000 3.570 5.266 1.00 0.00 O ATOM 1196 CB TYR A 78 10.920 5.365 3.232 1.00 0.00 C ATOM 1197 CG TYR A 78 11.239 4.379 2.126 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.202 3.393 2.287 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.574 4.452 0.904 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.493 2.510 1.272 1.00 0.00 C ATOM 1201 CE2 TYR A 78 10.860 3.570 -0.121 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.821 2.599 0.068 1.00 0.00 C ATOM 1203 OH TYR A 78 12.113 1.717 -0.947 1.00 0.00 O ATOM 0 H TYR A 78 9.929 6.531 5.127 1.00 0.00 H new ATOM 0 HA TYR A 78 10.564 3.839 4.712 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.904 5.732 3.085 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.586 6.222 3.133 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.732 3.317 3.225 1.00 0.00 H new ATOM 0 HD2 TYR A 78 9.821 5.212 0.755 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.245 1.749 1.416 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.335 3.641 -1.062 1.00 0.00 H new ATOM 0 HH TYR A 78 11.551 1.916 -1.725 1.00 0.00 H new ATOM 1213 N GLU A 79 13.183 5.812 5.147 1.00 0.00 N ATOM 1214 CA GLU A 79 14.596 5.841 5.506 1.00 0.00 C ATOM 1215 C GLU A 79 14.833 5.270 6.899 1.00 0.00 C ATOM 1216 O GLU A 79 15.802 4.548 7.124 1.00 0.00 O ATOM 1217 CB GLU A 79 15.126 7.272 5.433 1.00 0.00 C ATOM 1218 CG GLU A 79 15.341 7.765 4.012 1.00 0.00 C ATOM 1219 CD GLU A 79 15.269 9.274 3.907 1.00 0.00 C ATOM 1220 OE1 GLU A 79 15.780 9.957 4.819 1.00 0.00 O ATOM 1221 OE2 GLU A 79 14.701 9.773 2.914 1.00 0.00 O ATOM 0 H GLU A 79 12.775 6.732 4.978 1.00 0.00 H new ATOM 0 HA GLU A 79 15.133 5.217 4.792 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.426 7.937 5.938 1.00 0.00 H new ATOM 0 HB3 GLU A 79 16.069 7.330 5.976 1.00 0.00 H new ATOM 0 HG2 GLU A 79 16.313 7.425 3.656 1.00 0.00 H new ATOM 0 HG3 GLU A 79 14.589 7.322 3.359 1.00 0.00 H new ATOM 1228 N SER A 80 13.948 5.601 7.832 1.00 0.00 N ATOM 1229 CA SER A 80 14.072 5.126 9.200 1.00 0.00 C ATOM 1230 C SER A 80 14.086 3.602 9.249 1.00 0.00 C ATOM 1231 O SER A 80 14.892 3.003 9.957 1.00 0.00 O ATOM 1232 CB SER A 80 12.924 5.670 10.058 1.00 0.00 C ATOM 1233 OG SER A 80 13.294 5.735 11.425 1.00 0.00 O ATOM 0 H SER A 80 13.137 6.197 7.664 1.00 0.00 H new ATOM 0 HA SER A 80 15.018 5.490 9.601 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.642 6.663 9.707 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.048 5.032 9.945 1.00 0.00 H new ATOM 0 HG SER A 80 12.545 6.087 11.950 1.00 0.00 H new ATOM 1239 N PHE A 81 13.187 2.984 8.495 1.00 0.00 N ATOM 1240 CA PHE A 81 13.090 1.531 8.454 1.00 0.00 C ATOM 1241 C PHE A 81 14.259 0.899 7.702 1.00 0.00 C ATOM 1242 O PHE A 81 14.964 0.045 8.238 1.00 0.00 O ATOM 1243 CB PHE A 81 11.777 1.108 7.803 1.00 0.00 C ATOM 1244 CG PHE A 81 10.580 1.346 8.671 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.478 0.734 9.908 1.00 0.00 C ATOM 1246 CD2 PHE A 81 9.559 2.180 8.251 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.377 0.948 10.714 1.00 0.00 C ATOM 1248 CE2 PHE A 81 8.453 2.399 9.052 1.00 0.00 C ATOM 1249 CZ PHE A 81 8.363 1.782 10.286 1.00 0.00 C ATOM 0 H PHE A 81 12.513 3.468 7.902 1.00 0.00 H new ATOM 0 HA PHE A 81 13.123 1.177 9.484 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.652 1.652 6.867 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.829 0.049 7.551 1.00 0.00 H new ATOM 0 HD1 PHE A 81 11.269 0.081 10.247 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.626 2.665 7.288 1.00 0.00 H new ATOM 0 HE1 PHE A 81 9.309 0.464 11.677 1.00 0.00 H new ATOM 0 HE2 PHE A 81 7.661 3.051 8.714 1.00 0.00 H new ATOM 0 HZ PHE A 81 7.501 1.952 10.914 1.00 0.00 H new ATOM 1259 N LYS A 82 14.440 1.303 6.449 1.00 0.00 N ATOM 1260 CA LYS A 82 15.503 0.753 5.614 1.00 0.00 C ATOM 1261 C LYS A 82 16.891 1.003 6.207 1.00 0.00 C ATOM 1262 O LYS A 82 17.826 0.245 5.947 1.00 0.00 O ATOM 1263 CB LYS A 82 15.420 1.328 4.199 1.00 0.00 C ATOM 1264 CG LYS A 82 15.784 2.797 4.107 1.00 0.00 C ATOM 1265 CD LYS A 82 16.216 3.172 2.700 1.00 0.00 C ATOM 1266 CE LYS A 82 16.327 4.678 2.534 1.00 0.00 C ATOM 1267 NZ LYS A 82 17.425 5.246 3.364 1.00 0.00 N ATOM 0 H LYS A 82 13.865 2.009 5.989 1.00 0.00 H new ATOM 0 HA LYS A 82 15.356 -0.326 5.573 1.00 0.00 H new ATOM 0 HB2 LYS A 82 16.083 0.759 3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 82 14.407 1.191 3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 82 14.928 3.405 4.401 1.00 0.00 H new ATOM 0 HG3 LYS A 82 16.589 3.019 4.808 1.00 0.00 H new ATOM 0 HD2 LYS A 82 17.177 2.709 2.478 1.00 0.00 H new ATOM 0 HD3 LYS A 82 15.498 2.778 1.981 1.00 0.00 H new ATOM 0 HE2 LYS A 82 16.504 4.916 1.485 1.00 0.00 H new ATOM 0 HE3 LYS A 82 15.382 5.145 2.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 17.823 6.081 2.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 17.050 5.522 4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 18.170 4.532 3.490 1.00 0.00 H new