USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=14 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 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 48 MET CE :methyl 148:sc= -0.427 (180deg=-2.52!) USER MOD Set 2.1: A 36 THR OG1 : rot 160:sc= -0.25 USER MOD Set 2.2: A 38 ASN : amide:sc= 0.00571 X(o=-0.24,f=-0.24) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= -0.151 K(o=-0.15,f=-0.89) USER MOD Single : A 27 GLN : amide:sc=-0.00832 X(o=-0.0083,f=-0.47) USER MOD Single : A 29 TYR OH : rot 180:sc= -1.35 USER MOD Single : A 30 LYS NZ :NH3+ 150:sc= -0.404 (180deg=-1.67!) USER MOD Single : A 31 LYS NZ :NH3+ -138:sc= 0.542 (180deg=0.0191) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0739) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 104:sc= -3.14! USER MOD Single : A 55 GLN : amide:sc= -0.822 K(o=-0.82,f=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc= -0.0212 K(o=-0.021,f=-1.8!) USER MOD Single : A 70 HIS : no HD1:sc= -1.55 K(o=-1.5,f=-0.33) 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 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.272 -6.844 -9.767 1.00 0.00 N ATOM 292 CA GLN A 20 -9.171 -5.406 -9.982 1.00 0.00 C ATOM 293 C GLN A 20 -8.626 -4.713 -8.734 1.00 0.00 C ATOM 294 O GLN A 20 -7.703 -3.903 -8.814 1.00 0.00 O ATOM 295 CB GLN A 20 -10.540 -4.828 -10.348 1.00 0.00 C ATOM 296 CG GLN A 20 -10.879 -4.951 -11.825 1.00 0.00 C ATOM 297 CD GLN A 20 -10.903 -3.609 -12.533 1.00 0.00 C ATOM 298 OE1 GLN A 20 -11.952 -2.975 -12.650 1.00 0.00 O ATOM 299 NE2 GLN A 20 -9.744 -3.169 -13.009 1.00 0.00 N ATOM 0 HA GLN A 20 -8.481 -5.229 -10.807 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.307 -5.337 -9.764 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.568 -3.776 -10.064 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.149 -5.600 -12.309 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.852 -5.431 -11.932 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.899 -3.727 -12.890 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.699 -2.273 -13.494 1.00 0.00 H new ATOM 308 N ARG A 21 -9.203 -5.043 -7.581 1.00 0.00 N ATOM 309 CA ARG A 21 -8.781 -4.461 -6.310 1.00 0.00 C ATOM 310 C ARG A 21 -7.285 -4.654 -6.086 1.00 0.00 C ATOM 311 O ARG A 21 -6.541 -3.685 -5.939 1.00 0.00 O ATOM 312 CB ARG A 21 -9.573 -5.083 -5.163 1.00 0.00 C ATOM 313 CG ARG A 21 -11.028 -4.643 -5.136 1.00 0.00 C ATOM 314 CD ARG A 21 -11.652 -4.846 -3.765 1.00 0.00 C ATOM 315 NE ARG A 21 -12.259 -6.168 -3.638 1.00 0.00 N ATOM 316 CZ ARG A 21 -13.340 -6.428 -2.905 1.00 0.00 C ATOM 317 NH1 ARG A 21 -13.939 -5.462 -2.219 1.00 0.00 N ATOM 318 NH2 ARG A 21 -13.823 -7.662 -2.855 1.00 0.00 N ATOM 0 H ARG A 21 -9.967 -5.714 -7.501 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.980 -3.390 -6.342 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.529 -6.169 -5.246 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.101 -4.817 -4.217 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -11.095 -3.591 -5.414 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.592 -5.206 -5.879 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.890 -4.720 -2.996 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.408 -4.080 -3.592 1.00 0.00 H new ATOM 0 HE ARG A 21 -11.827 -6.942 -4.143 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.572 -4.511 -2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.766 -5.671 -1.660 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.367 -8.410 -3.377 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -14.651 -7.863 -2.294 1.00 0.00 H new ATOM 332 N GLN A 22 -6.847 -5.907 -6.069 1.00 0.00 N ATOM 333 CA GLN A 22 -5.437 -6.217 -5.874 1.00 0.00 C ATOM 334 C GLN A 22 -4.605 -5.725 -7.054 1.00 0.00 C ATOM 335 O GLN A 22 -3.382 -5.615 -6.960 1.00 0.00 O ATOM 336 CB GLN A 22 -5.238 -7.722 -5.691 1.00 0.00 C ATOM 337 CG GLN A 22 -4.320 -8.075 -4.533 1.00 0.00 C ATOM 338 CD GLN A 22 -4.943 -9.076 -3.580 1.00 0.00 C ATOM 339 OE1 GLN A 22 -6.152 -9.064 -3.352 1.00 0.00 O ATOM 340 NE2 GLN A 22 -4.117 -9.951 -3.018 1.00 0.00 N ATOM 0 H GLN A 22 -7.447 -6.723 -6.188 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.103 -5.703 -4.973 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.208 -8.192 -5.531 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.828 -8.141 -6.610 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.388 -8.483 -4.924 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.066 -7.167 -3.986 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.121 -9.925 -3.236 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.479 -10.649 -2.369 1.00 0.00 H new ATOM 349 N ALA A 23 -5.273 -5.430 -8.166 1.00 0.00 N ATOM 350 CA ALA A 23 -4.590 -4.952 -9.360 1.00 0.00 C ATOM 351 C ALA A 23 -4.031 -3.548 -9.146 1.00 0.00 C ATOM 352 O ALA A 23 -2.819 -3.367 -9.023 1.00 0.00 O ATOM 353 CB ALA A 23 -5.529 -4.977 -10.558 1.00 0.00 C ATOM 0 H ALA A 23 -6.285 -5.514 -8.263 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.753 -5.621 -9.561 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.002 -4.617 -11.441 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.871 -5.997 -10.731 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.388 -4.335 -10.361 1.00 0.00 H new ATOM 359 N LEU A 24 -4.919 -2.558 -9.096 1.00 0.00 N ATOM 360 CA LEU A 24 -4.507 -1.176 -8.891 1.00 0.00 C ATOM 361 C LEU A 24 -3.831 -1.014 -7.534 1.00 0.00 C ATOM 362 O LEU A 24 -2.915 -0.207 -7.377 1.00 0.00 O ATOM 363 CB LEU A 24 -5.715 -0.247 -9.010 1.00 0.00 C ATOM 364 CG LEU A 24 -5.981 0.306 -10.410 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.767 1.055 -10.945 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.371 -0.825 -11.343 1.00 0.00 C ATOM 0 H LEU A 24 -5.926 -2.689 -9.195 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.784 -0.907 -9.661 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.601 -0.787 -8.676 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.576 0.591 -8.327 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.805 1.017 -10.352 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.986 1.437 -11.942 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.531 1.887 -10.281 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.914 0.378 -10.995 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.560 -0.426 -12.340 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.561 -1.553 -11.391 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.273 -1.310 -10.970 1.00 0.00 H new ATOM 378 N GLY A 25 -4.269 -1.797 -6.553 1.00 0.00 N ATOM 379 CA GLY A 25 -3.663 -1.721 -5.238 1.00 0.00 C ATOM 380 C GLY A 25 -2.191 -2.074 -5.303 1.00 0.00 C ATOM 381 O GLY A 25 -1.352 -1.456 -4.640 1.00 0.00 O ATOM 0 H GLY A 25 -5.025 -2.476 -6.644 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.783 -0.715 -4.835 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.175 -2.401 -4.557 1.00 0.00 H new ATOM 385 N GLU A 26 -1.872 -3.058 -6.142 1.00 0.00 N ATOM 386 CA GLU A 26 -0.493 -3.478 -6.332 1.00 0.00 C ATOM 387 C GLU A 26 0.341 -2.289 -6.792 1.00 0.00 C ATOM 388 O GLU A 26 1.531 -2.200 -6.494 1.00 0.00 O ATOM 389 CB GLU A 26 -0.408 -4.611 -7.359 1.00 0.00 C ATOM 390 CG GLU A 26 -0.261 -5.989 -6.735 1.00 0.00 C ATOM 391 CD GLU A 26 -0.521 -7.105 -7.727 1.00 0.00 C ATOM 392 OE1 GLU A 26 0.293 -7.271 -8.659 1.00 0.00 O ATOM 393 OE2 GLU A 26 -1.539 -7.813 -7.572 1.00 0.00 O ATOM 0 H GLU A 26 -2.552 -3.576 -6.698 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.104 -3.849 -5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.304 -4.596 -7.979 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.440 -4.428 -8.020 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.745 -6.095 -6.329 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.954 -6.082 -5.899 1.00 0.00 H new ATOM 400 N GLN A 27 -0.301 -1.364 -7.508 1.00 0.00 N ATOM 401 CA GLN A 27 0.380 -0.171 -7.989 1.00 0.00 C ATOM 402 C GLN A 27 0.848 0.672 -6.812 1.00 0.00 C ATOM 403 O GLN A 27 1.857 1.371 -6.896 1.00 0.00 O ATOM 404 CB GLN A 27 -0.531 0.640 -8.913 1.00 0.00 C ATOM 405 CG GLN A 27 -0.148 0.538 -10.379 1.00 0.00 C ATOM 406 CD GLN A 27 -0.876 1.546 -11.247 1.00 0.00 C ATOM 407 OE1 GLN A 27 -1.030 2.709 -10.872 1.00 0.00 O ATOM 408 NE2 GLN A 27 -1.328 1.104 -12.415 1.00 0.00 N ATOM 0 H GLN A 27 -1.287 -1.422 -7.764 1.00 0.00 H new ATOM 0 HA GLN A 27 1.253 -0.476 -8.567 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.559 0.298 -8.789 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.504 1.687 -8.610 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.927 0.687 -10.480 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.366 -0.468 -10.738 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.178 0.132 -12.685 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.825 1.737 -13.042 1.00 0.00 H new ATOM 417 N LEU A 28 0.121 0.582 -5.701 1.00 0.00 N ATOM 418 CA LEU A 28 0.485 1.317 -4.498 1.00 0.00 C ATOM 419 C LEU A 28 1.882 0.908 -4.053 1.00 0.00 C ATOM 420 O LEU A 28 2.670 1.731 -3.584 1.00 0.00 O ATOM 421 CB LEU A 28 -0.518 1.044 -3.374 1.00 0.00 C ATOM 422 CG LEU A 28 -0.607 2.139 -2.314 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.237 3.385 -2.905 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.395 1.662 -1.100 1.00 0.00 C ATOM 0 H LEU A 28 -0.719 0.010 -5.611 1.00 0.00 H new ATOM 0 HA LEU A 28 0.471 2.384 -4.722 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.505 0.903 -3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.249 0.107 -2.886 1.00 0.00 H new ATOM 0 HG LEU A 28 0.403 2.380 -1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.296 4.160 -2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.629 3.741 -3.737 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.240 3.151 -3.263 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.443 2.461 -0.360 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.405 1.389 -1.406 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.901 0.794 -0.664 1.00 0.00 H new ATOM 436 N TYR A 29 2.177 -0.379 -4.214 1.00 0.00 N ATOM 437 CA TYR A 29 3.479 -0.921 -3.840 1.00 0.00 C ATOM 438 C TYR A 29 4.532 -0.601 -4.901 1.00 0.00 C ATOM 439 O TYR A 29 5.653 -0.217 -4.575 1.00 0.00 O ATOM 440 CB TYR A 29 3.385 -2.432 -3.622 1.00 0.00 C ATOM 441 CG TYR A 29 4.715 -3.092 -3.337 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.510 -2.679 -2.275 1.00 0.00 C ATOM 443 CD2 TYR A 29 5.176 -4.129 -4.137 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.726 -3.284 -2.018 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.389 -4.738 -3.886 1.00 0.00 C ATOM 446 CZ TYR A 29 7.159 -4.312 -2.827 1.00 0.00 C ATOM 447 OH TYR A 29 8.366 -4.917 -2.577 1.00 0.00 O ATOM 0 H TYR A 29 1.531 -1.066 -4.602 1.00 0.00 H new ATOM 0 HA TYR A 29 3.785 -0.450 -2.906 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.707 -2.628 -2.791 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.945 -2.891 -4.507 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.173 -1.873 -1.640 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.575 -4.465 -4.970 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.333 -2.953 -1.188 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.732 -5.544 -4.517 1.00 0.00 H new ATOM 0 HH TYR A 29 8.521 -5.623 -3.239 1.00 0.00 H new ATOM 457 N LYS A 30 4.173 -0.761 -6.172 1.00 0.00 N ATOM 458 CA LYS A 30 5.107 -0.480 -7.261 1.00 0.00 C ATOM 459 C LYS A 30 5.606 0.964 -7.186 1.00 0.00 C ATOM 460 O LYS A 30 6.788 1.238 -7.400 1.00 0.00 O ATOM 461 CB LYS A 30 4.448 -0.720 -8.625 1.00 0.00 C ATOM 462 CG LYS A 30 3.775 -2.079 -8.766 1.00 0.00 C ATOM 463 CD LYS A 30 2.592 -2.013 -9.722 1.00 0.00 C ATOM 464 CE LYS A 30 2.939 -2.556 -11.096 1.00 0.00 C ATOM 465 NZ LYS A 30 3.647 -3.861 -11.021 1.00 0.00 N ATOM 0 H LYS A 30 3.252 -1.080 -6.472 1.00 0.00 H new ATOM 0 HA LYS A 30 5.953 -1.159 -7.152 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.706 0.059 -8.799 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.204 -0.620 -9.403 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.498 -2.810 -9.129 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.437 -2.423 -7.789 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.759 -2.581 -9.308 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.258 -0.980 -9.815 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.026 -2.673 -11.680 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.564 -1.835 -11.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.427 -4.424 -11.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.673 -3.697 -10.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.337 -4.376 -10.172 1.00 0.00 H new ATOM 479 N LYS A 31 4.689 1.883 -6.890 1.00 0.00 N ATOM 480 CA LYS A 31 5.017 3.306 -6.799 1.00 0.00 C ATOM 481 C LYS A 31 6.047 3.574 -5.706 1.00 0.00 C ATOM 482 O LYS A 31 6.912 4.434 -5.857 1.00 0.00 O ATOM 483 CB LYS A 31 3.753 4.119 -6.528 1.00 0.00 C ATOM 484 CG LYS A 31 3.812 5.541 -7.065 1.00 0.00 C ATOM 485 CD LYS A 31 2.460 5.995 -7.593 1.00 0.00 C ATOM 486 CE LYS A 31 2.593 6.700 -8.935 1.00 0.00 C ATOM 487 NZ LYS A 31 1.295 6.766 -9.660 1.00 0.00 N ATOM 0 H LYS A 31 3.709 1.667 -6.708 1.00 0.00 H new ATOM 0 HA LYS A 31 5.449 3.609 -7.753 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.900 3.607 -6.974 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.578 4.153 -5.453 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.140 6.216 -6.275 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.553 5.599 -7.862 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.801 5.133 -7.697 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.994 6.667 -6.872 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.973 7.710 -8.778 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.325 6.176 -9.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.449 6.558 -10.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.637 6.067 -9.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.890 7.719 -9.561 1.00 0.00 H new ATOM 501 N VAL A 32 5.960 2.833 -4.608 1.00 0.00 N ATOM 502 CA VAL A 32 6.904 3.002 -3.514 1.00 0.00 C ATOM 503 C VAL A 32 8.203 2.260 -3.814 1.00 0.00 C ATOM 504 O VAL A 32 9.292 2.782 -3.578 1.00 0.00 O ATOM 505 CB VAL A 32 6.321 2.525 -2.172 1.00 0.00 C ATOM 506 CG1 VAL A 32 5.171 3.421 -1.739 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.868 1.085 -2.259 1.00 0.00 C ATOM 0 H VAL A 32 5.251 2.116 -4.453 1.00 0.00 H new ATOM 0 HA VAL A 32 7.110 4.069 -3.424 1.00 0.00 H new ATOM 0 HB VAL A 32 7.109 2.587 -1.421 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.772 3.067 -0.788 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.530 4.444 -1.624 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.385 3.395 -2.494 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.460 0.773 -1.297 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.100 0.991 -3.027 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.717 0.451 -2.516 1.00 0.00 H new ATOM 517 N SER A 33 8.084 1.046 -4.353 1.00 0.00 N ATOM 518 CA SER A 33 9.254 0.246 -4.702 1.00 0.00 C ATOM 519 C SER A 33 9.915 0.763 -5.981 1.00 0.00 C ATOM 520 O SER A 33 10.886 0.180 -6.463 1.00 0.00 O ATOM 521 CB SER A 33 8.864 -1.224 -4.878 1.00 0.00 C ATOM 522 OG SER A 33 8.359 -1.467 -6.180 1.00 0.00 O ATOM 0 H SER A 33 7.191 0.598 -4.556 1.00 0.00 H new ATOM 0 HA SER A 33 9.970 0.331 -3.885 1.00 0.00 H new ATOM 0 HB2 SER A 33 9.732 -1.858 -4.698 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.112 -1.495 -4.137 1.00 0.00 H new ATOM 0 HG SER A 33 8.119 -2.413 -6.266 1.00 0.00 H new ATOM 528 N ALA A 34 9.384 1.858 -6.530 1.00 0.00 N ATOM 529 CA ALA A 34 9.926 2.443 -7.754 1.00 0.00 C ATOM 530 C ALA A 34 11.392 2.844 -7.590 1.00 0.00 C ATOM 531 O ALA A 34 12.047 3.223 -8.561 1.00 0.00 O ATOM 532 CB ALA A 34 9.093 3.643 -8.182 1.00 0.00 C ATOM 0 H ALA A 34 8.581 2.355 -6.146 1.00 0.00 H new ATOM 0 HA ALA A 34 9.878 1.681 -8.532 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.509 4.068 -9.095 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.066 3.327 -8.364 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.106 4.395 -7.393 1.00 0.00 H new ATOM 538 N LYS A 35 11.906 2.756 -6.364 1.00 0.00 N ATOM 539 CA LYS A 35 13.295 3.109 -6.093 1.00 0.00 C ATOM 540 C LYS A 35 14.145 1.853 -5.911 1.00 0.00 C ATOM 541 O LYS A 35 15.369 1.896 -6.041 1.00 0.00 O ATOM 542 CB LYS A 35 13.381 3.973 -4.833 1.00 0.00 C ATOM 543 CG LYS A 35 13.019 5.430 -5.061 1.00 0.00 C ATOM 544 CD LYS A 35 12.861 6.173 -3.743 1.00 0.00 C ATOM 545 CE LYS A 35 14.194 6.332 -3.030 1.00 0.00 C ATOM 546 NZ LYS A 35 15.076 7.318 -3.714 1.00 0.00 N ATOM 0 H LYS A 35 11.382 2.444 -5.546 1.00 0.00 H new ATOM 0 HA LYS A 35 13.677 3.671 -6.945 1.00 0.00 H new ATOM 0 HB2 LYS A 35 12.718 3.558 -4.074 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.394 3.918 -4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 35 13.793 5.910 -5.661 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.091 5.492 -5.629 1.00 0.00 H new ATOM 0 HD2 LYS A 35 12.427 7.155 -3.928 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.166 5.633 -3.101 1.00 0.00 H new ATOM 0 HE2 LYS A 35 14.020 6.652 -2.003 1.00 0.00 H new ATOM 0 HE3 LYS A 35 14.698 5.366 -2.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 15.907 7.512 -3.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 15.387 6.930 -4.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 14.551 8.201 -3.873 1.00 0.00 H new ATOM 560 N THR A 36 13.488 0.735 -5.615 1.00 0.00 N ATOM 561 CA THR A 36 14.181 -0.534 -5.421 1.00 0.00 C ATOM 562 C THR A 36 13.188 -1.651 -5.117 1.00 0.00 C ATOM 563 O THR A 36 12.041 -1.391 -4.753 1.00 0.00 O ATOM 564 CB THR A 36 15.197 -0.417 -4.284 1.00 0.00 C ATOM 565 OG1 THR A 36 15.677 -1.695 -3.908 1.00 0.00 O ATOM 566 CG2 THR A 36 14.641 0.248 -3.043 1.00 0.00 C ATOM 0 H THR A 36 12.475 0.683 -5.504 1.00 0.00 H new ATOM 0 HA THR A 36 14.707 -0.778 -6.344 1.00 0.00 H new ATOM 0 HB THR A 36 15.998 0.207 -4.679 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.527 -1.598 -3.431 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.416 0.297 -2.278 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.309 1.257 -3.288 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.797 -0.330 -2.667 1.00 0.00 H new ATOM 574 N SER A 37 13.636 -2.896 -5.266 1.00 0.00 N ATOM 575 CA SER A 37 12.785 -4.055 -5.003 1.00 0.00 C ATOM 576 C SER A 37 12.876 -4.484 -3.541 1.00 0.00 C ATOM 577 O SER A 37 12.855 -5.676 -3.230 1.00 0.00 O ATOM 578 CB SER A 37 13.178 -5.220 -5.914 1.00 0.00 C ATOM 579 OG SER A 37 14.557 -5.516 -5.795 1.00 0.00 O ATOM 0 H SER A 37 14.582 -3.128 -5.567 1.00 0.00 H new ATOM 0 HA SER A 37 11.754 -3.769 -5.212 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.590 -6.101 -5.657 1.00 0.00 H new ATOM 0 HB3 SER A 37 12.944 -4.971 -6.949 1.00 0.00 H new ATOM 0 HG SER A 37 14.783 -6.265 -6.385 1.00 0.00 H new ATOM 585 N ASN A 38 12.957 -3.505 -2.650 1.00 0.00 N ATOM 586 CA ASN A 38 13.027 -3.779 -1.221 1.00 0.00 C ATOM 587 C ASN A 38 11.634 -4.100 -0.678 1.00 0.00 C ATOM 588 O ASN A 38 10.831 -3.198 -0.437 1.00 0.00 O ATOM 589 CB ASN A 38 13.627 -2.590 -0.472 1.00 0.00 C ATOM 590 CG ASN A 38 15.030 -2.870 0.033 1.00 0.00 C ATOM 591 OD1 ASN A 38 15.210 -3.501 1.074 1.00 0.00 O ATOM 592 ND2 ASN A 38 16.031 -2.402 -0.704 1.00 0.00 N ATOM 0 H ASN A 38 12.976 -2.514 -2.891 1.00 0.00 H new ATOM 0 HA ASN A 38 13.674 -4.643 -1.066 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.648 -1.722 -1.131 1.00 0.00 H new ATOM 0 HB3 ASN A 38 12.985 -2.334 0.371 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.996 -2.561 -0.414 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.835 -1.884 -1.560 1.00 0.00 H new ATOM 599 N GLU A 39 11.349 -5.385 -0.502 1.00 0.00 N ATOM 600 CA GLU A 39 10.047 -5.816 -0.004 1.00 0.00 C ATOM 601 C GLU A 39 9.774 -5.276 1.395 1.00 0.00 C ATOM 602 O GLU A 39 8.622 -5.047 1.766 1.00 0.00 O ATOM 603 CB GLU A 39 9.956 -7.342 -0.003 1.00 0.00 C ATOM 604 CG GLU A 39 9.529 -7.921 -1.340 1.00 0.00 C ATOM 605 CD GLU A 39 9.561 -9.435 -1.359 1.00 0.00 C ATOM 606 OE1 GLU A 39 9.092 -10.050 -0.378 1.00 0.00 O ATOM 607 OE2 GLU A 39 10.052 -10.007 -2.355 1.00 0.00 O ATOM 0 H GLU A 39 12.000 -6.146 -0.696 1.00 0.00 H new ATOM 0 HA GLU A 39 9.288 -5.411 -0.674 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.926 -7.756 0.271 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.248 -7.656 0.764 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.520 -7.580 -1.573 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.184 -7.538 -2.123 1.00 0.00 H new ATOM 614 N GLU A 40 10.832 -5.075 2.168 1.00 0.00 N ATOM 615 CA GLU A 40 10.694 -4.561 3.524 1.00 0.00 C ATOM 616 C GLU A 40 10.590 -3.040 3.522 1.00 0.00 C ATOM 617 O GLU A 40 9.995 -2.450 4.419 1.00 0.00 O ATOM 618 CB GLU A 40 11.877 -5.006 4.386 1.00 0.00 C ATOM 619 CG GLU A 40 11.876 -6.495 4.692 1.00 0.00 C ATOM 620 CD GLU A 40 10.603 -6.948 5.381 1.00 0.00 C ATOM 621 OE1 GLU A 40 9.850 -6.079 5.871 1.00 0.00 O ATOM 622 OE2 GLU A 40 10.358 -8.172 5.431 1.00 0.00 O ATOM 0 H GLU A 40 11.793 -5.259 1.881 1.00 0.00 H new ATOM 0 HA GLU A 40 9.776 -4.967 3.947 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.805 -4.748 3.876 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.863 -4.450 5.324 1.00 0.00 H new ATOM 0 HG2 GLU A 40 12.001 -7.053 3.764 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.731 -6.733 5.324 1.00 0.00 H new ATOM 629 N ALA A 41 11.169 -2.412 2.505 1.00 0.00 N ATOM 630 CA ALA A 41 11.140 -0.958 2.377 1.00 0.00 C ATOM 631 C ALA A 41 9.817 -0.466 1.811 1.00 0.00 C ATOM 632 O ALA A 41 9.026 0.174 2.504 1.00 0.00 O ATOM 633 CB ALA A 41 12.274 -0.487 1.496 1.00 0.00 C ATOM 0 H ALA A 41 11.667 -2.889 1.753 1.00 0.00 H new ATOM 0 HA ALA A 41 11.255 -0.542 3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 41 12.240 0.599 1.409 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.225 -0.787 1.936 1.00 0.00 H new ATOM 0 HB3 ALA A 41 12.175 -0.933 0.506 1.00 0.00 H new ATOM 639 N ALA A 42 9.597 -0.758 0.536 1.00 0.00 N ATOM 640 CA ALA A 42 8.385 -0.341 -0.151 1.00 0.00 C ATOM 641 C ALA A 42 7.149 -0.943 0.500 1.00 0.00 C ATOM 642 O ALA A 42 6.119 -0.282 0.622 1.00 0.00 O ATOM 643 CB ALA A 42 8.464 -0.732 -1.619 1.00 0.00 C ATOM 0 H ALA A 42 10.248 -1.286 -0.046 1.00 0.00 H new ATOM 0 HA ALA A 42 8.301 0.743 -0.076 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.553 -0.417 -2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 42 9.324 -0.246 -2.079 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.571 -1.814 -1.702 1.00 0.00 H new ATOM 649 N GLY A 43 7.258 -2.193 0.934 1.00 0.00 N ATOM 650 CA GLY A 43 6.139 -2.846 1.579 1.00 0.00 C ATOM 651 C GLY A 43 5.789 -2.194 2.899 1.00 0.00 C ATOM 652 O GLY A 43 4.641 -2.243 3.338 1.00 0.00 O ATOM 0 H GLY A 43 8.100 -2.763 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.272 -2.817 0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.378 -3.896 1.745 1.00 0.00 H new ATOM 656 N LYS A 44 6.782 -1.573 3.525 1.00 0.00 N ATOM 657 CA LYS A 44 6.576 -0.895 4.799 1.00 0.00 C ATOM 658 C LYS A 44 5.740 0.363 4.602 1.00 0.00 C ATOM 659 O LYS A 44 4.642 0.485 5.146 1.00 0.00 O ATOM 660 CB LYS A 44 7.920 -0.531 5.431 1.00 0.00 C ATOM 661 CG LYS A 44 8.019 -0.908 6.898 1.00 0.00 C ATOM 662 CD LYS A 44 7.224 0.050 7.770 1.00 0.00 C ATOM 663 CE LYS A 44 6.203 -0.684 8.624 1.00 0.00 C ATOM 664 NZ LYS A 44 4.855 -0.057 8.534 1.00 0.00 N ATOM 0 H LYS A 44 7.737 -1.525 3.171 1.00 0.00 H new ATOM 0 HA LYS A 44 6.043 -1.572 5.466 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.718 -1.029 4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.083 0.542 5.328 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.650 -1.924 7.040 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.064 -0.902 7.207 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.905 0.606 8.414 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.715 0.779 7.140 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.142 -1.724 8.304 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.533 -0.688 9.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.186 -0.585 9.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.908 0.928 8.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.529 -0.076 7.547 1.00 0.00 H new ATOM 678 N ILE A 45 6.270 1.295 3.818 1.00 0.00 N ATOM 679 CA ILE A 45 5.575 2.542 3.548 1.00 0.00 C ATOM 680 C ILE A 45 4.232 2.286 2.874 1.00 0.00 C ATOM 681 O ILE A 45 3.274 3.030 3.085 1.00 0.00 O ATOM 682 CB ILE A 45 6.415 3.493 2.677 1.00 0.00 C ATOM 683 CG1 ILE A 45 6.975 2.774 1.452 1.00 0.00 C ATOM 684 CG2 ILE A 45 7.545 4.094 3.496 1.00 0.00 C ATOM 685 CD1 ILE A 45 7.818 3.675 0.578 1.00 0.00 C ATOM 0 H ILE A 45 7.177 1.208 3.360 1.00 0.00 H new ATOM 0 HA ILE A 45 5.407 3.021 4.513 1.00 0.00 H new ATOM 0 HB ILE A 45 5.763 4.294 2.328 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.576 1.925 1.778 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.150 2.373 0.863 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.132 4.765 2.869 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.129 4.652 4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.185 3.296 3.873 1.00 0.00 H new ATOM 0 HD11 ILE A 45 8.189 3.109 -0.277 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.213 4.510 0.226 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.661 4.056 1.154 1.00 0.00 H new ATOM 697 N THR A 46 4.157 1.220 2.081 1.00 0.00 N ATOM 698 CA THR A 46 2.912 0.869 1.409 1.00 0.00 C ATOM 699 C THR A 46 1.831 0.619 2.449 1.00 0.00 C ATOM 700 O THR A 46 0.657 0.914 2.226 1.00 0.00 O ATOM 701 CB THR A 46 3.094 -0.372 0.526 1.00 0.00 C ATOM 702 OG1 THR A 46 3.982 -0.096 -0.536 1.00 0.00 O ATOM 703 CG2 THR A 46 1.804 -0.877 -0.090 1.00 0.00 C ATOM 0 H THR A 46 4.936 0.590 1.890 1.00 0.00 H new ATOM 0 HA THR A 46 2.616 1.697 0.765 1.00 0.00 H new ATOM 0 HB THR A 46 3.484 -1.141 1.193 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.853 -0.506 -0.349 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.012 -1.756 -0.700 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.103 -1.142 0.701 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.369 -0.096 -0.714 1.00 0.00 H new ATOM 711 N GLY A 47 2.242 0.082 3.594 1.00 0.00 N ATOM 712 CA GLY A 47 1.304 -0.191 4.661 1.00 0.00 C ATOM 713 C GLY A 47 0.649 1.074 5.170 1.00 0.00 C ATOM 714 O GLY A 47 -0.535 1.076 5.508 1.00 0.00 O ATOM 0 H GLY A 47 3.209 -0.168 3.799 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.538 -0.879 4.304 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.821 -0.688 5.482 1.00 0.00 H new ATOM 718 N MET A 48 1.416 2.161 5.207 1.00 0.00 N ATOM 719 CA MET A 48 0.893 3.443 5.658 1.00 0.00 C ATOM 720 C MET A 48 -0.158 3.939 4.677 1.00 0.00 C ATOM 721 O MET A 48 -1.278 4.268 5.064 1.00 0.00 O ATOM 722 CB MET A 48 2.020 4.467 5.806 1.00 0.00 C ATOM 723 CG MET A 48 2.730 4.392 7.148 1.00 0.00 C ATOM 724 SD MET A 48 4.394 5.082 7.098 1.00 0.00 S ATOM 725 CE MET A 48 5.386 3.590 7.124 1.00 0.00 C ATOM 0 H MET A 48 2.398 2.178 4.931 1.00 0.00 H new ATOM 0 HA MET A 48 0.431 3.312 6.637 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.748 4.313 5.009 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.611 5.469 5.675 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.143 4.926 7.895 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.783 3.351 7.468 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.303 3.753 6.558 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.636 3.337 8.154 1.00 0.00 H new ATOM 0 HE3 MET A 48 4.823 2.771 6.675 1.00 0.00 H new ATOM 735 N ILE A 49 0.200 3.956 3.393 1.00 0.00 N ATOM 736 CA ILE A 49 -0.731 4.373 2.352 1.00 0.00 C ATOM 737 C ILE A 49 -1.807 3.304 2.139 1.00 0.00 C ATOM 738 O ILE A 49 -2.731 3.485 1.345 1.00 0.00 O ATOM 739 CB ILE A 49 -0.008 4.637 1.016 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.153 5.613 1.221 1.00 0.00 C ATOM 741 CG2 ILE A 49 -0.987 5.179 -0.014 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.480 5.088 0.718 1.00 0.00 C ATOM 0 H ILE A 49 1.123 3.687 3.053 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.194 5.302 2.685 1.00 0.00 H new ATOM 0 HB ILE A 49 0.397 3.695 0.646 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.925 6.549 0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.241 5.842 2.283 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.464 5.361 -0.953 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.783 4.452 -0.177 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.417 6.113 0.349 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.257 5.832 0.896 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.731 4.168 1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.410 4.886 -0.351 1.00 0.00 H new ATOM 754 N LEU A 50 -1.679 2.193 2.870 1.00 0.00 N ATOM 755 CA LEU A 50 -2.633 1.092 2.785 1.00 0.00 C ATOM 756 C LEU A 50 -3.912 1.404 3.565 1.00 0.00 C ATOM 757 O LEU A 50 -4.740 0.521 3.791 1.00 0.00 O ATOM 758 CB LEU A 50 -1.999 -0.193 3.325 1.00 0.00 C ATOM 759 CG LEU A 50 -2.292 -1.454 2.514 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.776 -1.785 2.562 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.827 -1.282 1.076 1.00 0.00 C ATOM 0 H LEU A 50 -0.918 2.035 3.530 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.897 0.956 1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.919 -0.054 3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.346 -0.349 4.347 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.741 -2.285 2.955 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.967 -2.686 1.979 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.079 -1.951 3.596 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.347 -0.956 2.145 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.043 -2.190 0.513 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.350 -0.440 0.623 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.754 -1.093 1.061 1.00 0.00 H new ATOM 773 N ASP A 51 -4.073 2.662 3.968 1.00 0.00 N ATOM 774 CA ASP A 51 -5.253 3.082 4.712 1.00 0.00 C ATOM 775 C ASP A 51 -6.424 3.357 3.771 1.00 0.00 C ATOM 776 O ASP A 51 -7.572 3.448 4.209 1.00 0.00 O ATOM 777 CB ASP A 51 -4.935 4.335 5.531 1.00 0.00 C ATOM 778 CG ASP A 51 -5.577 4.311 6.905 1.00 0.00 C ATOM 779 OD1 ASP A 51 -6.813 4.152 6.981 1.00 0.00 O ATOM 780 OD2 ASP A 51 -4.842 4.451 7.905 1.00 0.00 O ATOM 0 H ASP A 51 -3.400 3.407 3.791 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.539 2.274 5.385 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.855 4.429 5.640 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.278 5.216 4.989 1.00 0.00 H new ATOM 785 N LEU A 52 -6.130 3.498 2.481 1.00 0.00 N ATOM 786 CA LEU A 52 -7.160 3.771 1.491 1.00 0.00 C ATOM 787 C LEU A 52 -7.836 2.481 1.024 1.00 0.00 C ATOM 788 O LEU A 52 -7.170 1.470 0.795 1.00 0.00 O ATOM 789 CB LEU A 52 -6.542 4.490 0.291 1.00 0.00 C ATOM 790 CG LEU A 52 -6.355 6.000 0.452 1.00 0.00 C ATOM 791 CD1 LEU A 52 -5.431 6.321 1.620 1.00 0.00 C ATOM 792 CD2 LEU A 52 -5.804 6.589 -0.834 1.00 0.00 C ATOM 0 H LEU A 52 -5.186 3.427 2.100 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.917 4.405 1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.571 4.042 0.082 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -7.171 4.310 -0.581 1.00 0.00 H new ATOM 0 HG LEU A 52 -7.327 6.445 0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.318 7.402 1.708 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.858 5.924 2.541 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.455 5.867 1.447 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.673 7.664 -0.715 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.843 6.129 -1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.501 6.397 -1.650 1.00 0.00 H new ATOM 804 N PRO A 53 -9.174 2.498 0.867 1.00 0.00 N ATOM 805 CA PRO A 53 -9.926 1.326 0.415 1.00 0.00 C ATOM 806 C PRO A 53 -9.333 0.722 -0.858 1.00 0.00 C ATOM 807 O PRO A 53 -8.448 1.310 -1.476 1.00 0.00 O ATOM 808 CB PRO A 53 -11.330 1.868 0.138 1.00 0.00 C ATOM 809 CG PRO A 53 -11.441 3.126 0.931 1.00 0.00 C ATOM 810 CD PRO A 53 -10.045 3.662 1.114 1.00 0.00 C ATOM 0 HA PRO A 53 -9.909 0.527 1.156 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.472 2.062 -0.925 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -12.093 1.149 0.436 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.067 3.853 0.414 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.908 2.932 1.896 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.835 4.472 0.415 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.900 4.061 2.118 1.00 0.00 H new ATOM 818 N PRO A 54 -9.812 -0.465 -1.267 1.00 0.00 N ATOM 819 CA PRO A 54 -9.322 -1.151 -2.472 1.00 0.00 C ATOM 820 C PRO A 54 -9.477 -0.313 -3.741 1.00 0.00 C ATOM 821 O PRO A 54 -8.494 0.030 -4.394 1.00 0.00 O ATOM 822 CB PRO A 54 -10.189 -2.414 -2.554 1.00 0.00 C ATOM 823 CG PRO A 54 -11.362 -2.143 -1.675 1.00 0.00 C ATOM 824 CD PRO A 54 -10.864 -1.238 -0.590 1.00 0.00 C ATOM 0 HA PRO A 54 -8.254 -1.356 -2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.503 -2.610 -3.579 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.638 -3.292 -2.216 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -12.169 -1.672 -2.236 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -11.760 -3.069 -1.259 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.655 -0.594 -0.206 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -10.471 -1.800 0.257 1.00 0.00 H new ATOM 832 N GLN A 55 -10.717 0.015 -4.088 1.00 0.00 N ATOM 833 CA GLN A 55 -10.982 0.818 -5.278 1.00 0.00 C ATOM 834 C GLN A 55 -10.657 2.285 -5.022 1.00 0.00 C ATOM 835 O GLN A 55 -10.161 2.987 -5.904 1.00 0.00 O ATOM 836 CB GLN A 55 -12.441 0.677 -5.720 1.00 0.00 C ATOM 837 CG GLN A 55 -12.870 -0.759 -5.979 1.00 0.00 C ATOM 838 CD GLN A 55 -14.124 -1.136 -5.217 1.00 0.00 C ATOM 839 OE1 GLN A 55 -15.234 -0.777 -5.611 1.00 0.00 O ATOM 840 NE2 GLN A 55 -13.953 -1.864 -4.120 1.00 0.00 N ATOM 0 H GLN A 55 -11.550 -0.260 -3.567 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.339 0.449 -6.077 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -13.086 1.106 -4.953 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.594 1.261 -6.628 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -13.042 -0.896 -7.046 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -12.061 -1.433 -5.697 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -13.014 -2.139 -3.831 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -14.761 -2.149 -3.566 1.00 0.00 H new ATOM 849 N GLU A 56 -10.948 2.743 -3.809 1.00 0.00 N ATOM 850 CA GLU A 56 -10.700 4.128 -3.430 1.00 0.00 C ATOM 851 C GLU A 56 -9.211 4.463 -3.463 1.00 0.00 C ATOM 852 O GLU A 56 -8.834 5.634 -3.528 1.00 0.00 O ATOM 853 CB GLU A 56 -11.263 4.405 -2.035 1.00 0.00 C ATOM 854 CG GLU A 56 -11.902 5.776 -1.899 1.00 0.00 C ATOM 855 CD GLU A 56 -10.962 6.804 -1.300 1.00 0.00 C ATOM 856 OE1 GLU A 56 -9.733 6.626 -1.422 1.00 0.00 O ATOM 857 OE2 GLU A 56 -11.457 7.787 -0.709 1.00 0.00 O ATOM 0 H GLU A 56 -11.357 2.172 -3.069 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.205 4.763 -4.158 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.003 3.643 -1.793 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.460 4.313 -1.303 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.230 6.118 -2.881 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.792 5.697 -1.275 1.00 0.00 H new ATOM 864 N VAL A 57 -8.364 3.439 -3.426 1.00 0.00 N ATOM 865 CA VAL A 57 -6.924 3.655 -3.457 1.00 0.00 C ATOM 866 C VAL A 57 -6.424 3.767 -4.895 1.00 0.00 C ATOM 867 O VAL A 57 -5.442 4.458 -5.165 1.00 0.00 O ATOM 868 CB VAL A 57 -6.157 2.540 -2.705 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.252 1.200 -3.424 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.705 2.941 -2.502 1.00 0.00 C ATOM 0 H VAL A 57 -8.647 2.461 -3.375 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.728 4.596 -2.942 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.628 2.416 -1.730 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.700 0.446 -2.863 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.298 0.902 -3.501 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.826 1.292 -4.423 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.179 2.147 -1.972 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.234 3.104 -3.471 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.660 3.860 -1.917 1.00 0.00 H new ATOM 880 N PHE A 58 -7.115 3.087 -5.814 1.00 0.00 N ATOM 881 CA PHE A 58 -6.759 3.103 -7.238 1.00 0.00 C ATOM 882 C PHE A 58 -6.335 4.497 -7.711 1.00 0.00 C ATOM 883 O PHE A 58 -5.273 4.655 -8.311 1.00 0.00 O ATOM 884 CB PHE A 58 -7.939 2.641 -8.101 1.00 0.00 C ATOM 885 CG PHE A 58 -8.275 1.181 -8.001 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.729 0.381 -7.011 1.00 0.00 C ATOM 887 CD2 PHE A 58 -9.154 0.615 -8.908 1.00 0.00 C ATOM 888 CE1 PHE A 58 -8.059 -0.961 -6.931 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.488 -0.720 -8.833 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.942 -1.507 -7.846 1.00 0.00 C ATOM 0 H PHE A 58 -7.930 2.514 -5.596 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.918 2.419 -7.351 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.820 3.219 -7.822 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.720 2.876 -9.143 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -7.041 0.807 -6.296 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.584 1.228 -9.686 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.629 -1.580 -6.157 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -10.176 -1.147 -9.547 1.00 0.00 H new ATOM 0 HZ PHE A 58 -9.203 -2.553 -7.785 1.00 0.00 H new ATOM 900 N PRO A 59 -7.170 5.526 -7.470 1.00 0.00 N ATOM 901 CA PRO A 59 -6.874 6.898 -7.900 1.00 0.00 C ATOM 902 C PRO A 59 -5.565 7.428 -7.325 1.00 0.00 C ATOM 903 O PRO A 59 -4.753 8.010 -8.043 1.00 0.00 O ATOM 904 CB PRO A 59 -8.060 7.716 -7.377 1.00 0.00 C ATOM 905 CG PRO A 59 -8.704 6.858 -6.343 1.00 0.00 C ATOM 906 CD PRO A 59 -8.470 5.442 -6.781 1.00 0.00 C ATOM 0 HA PRO A 59 -6.749 6.955 -8.981 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.728 8.663 -6.951 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.757 7.955 -8.180 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.271 7.039 -5.359 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.770 7.072 -6.266 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.436 4.757 -5.934 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.258 5.088 -7.446 1.00 0.00 H new ATOM 914 N LEU A 60 -5.364 7.227 -6.029 1.00 0.00 N ATOM 915 CA LEU A 60 -4.149 7.694 -5.372 1.00 0.00 C ATOM 916 C LEU A 60 -2.925 6.955 -5.906 1.00 0.00 C ATOM 917 O LEU A 60 -1.914 7.573 -6.238 1.00 0.00 O ATOM 918 CB LEU A 60 -4.263 7.521 -3.851 1.00 0.00 C ATOM 919 CG LEU A 60 -2.930 7.497 -3.086 1.00 0.00 C ATOM 920 CD1 LEU A 60 -2.844 8.638 -2.092 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.741 6.167 -2.377 1.00 0.00 C ATOM 0 H LEU A 60 -6.022 6.747 -5.415 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.027 8.755 -5.592 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.874 8.332 -3.455 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.796 6.592 -3.647 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.129 7.622 -3.815 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.890 8.593 -1.568 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.923 9.588 -2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.658 8.555 -1.372 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.791 6.172 -1.842 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.556 6.013 -1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.740 5.361 -3.110 1.00 0.00 H new ATOM 933 N LEU A 61 -3.016 5.632 -5.975 1.00 0.00 N ATOM 934 CA LEU A 61 -1.901 4.821 -6.454 1.00 0.00 C ATOM 935 C LEU A 61 -1.586 5.090 -7.927 1.00 0.00 C ATOM 936 O LEU A 61 -0.533 4.687 -8.420 1.00 0.00 O ATOM 937 CB LEU A 61 -2.181 3.328 -6.250 1.00 0.00 C ATOM 938 CG LEU A 61 -3.548 2.839 -6.729 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.474 2.357 -8.166 1.00 0.00 C ATOM 940 CD2 LEU A 61 -4.060 1.728 -5.825 1.00 0.00 C ATOM 0 H LEU A 61 -3.844 5.100 -5.707 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.030 5.106 -5.864 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.410 2.758 -6.768 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -2.086 3.101 -5.188 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.245 3.676 -6.684 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.458 2.014 -8.486 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.149 3.176 -8.808 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.762 1.535 -8.238 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -5.034 1.391 -6.179 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.359 0.894 -5.841 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.154 2.103 -4.806 1.00 0.00 H new ATOM 952 N GLU A 62 -2.491 5.767 -8.630 1.00 0.00 N ATOM 953 CA GLU A 62 -2.277 6.070 -10.044 1.00 0.00 C ATOM 954 C GLU A 62 -1.902 7.536 -10.250 1.00 0.00 C ATOM 955 O GLU A 62 -1.412 7.914 -11.315 1.00 0.00 O ATOM 956 CB GLU A 62 -3.528 5.731 -10.863 1.00 0.00 C ATOM 957 CG GLU A 62 -4.717 6.635 -10.578 1.00 0.00 C ATOM 958 CD GLU A 62 -5.750 6.605 -11.688 1.00 0.00 C ATOM 959 OE1 GLU A 62 -5.421 7.024 -12.817 1.00 0.00 O ATOM 960 OE2 GLU A 62 -6.890 6.162 -11.428 1.00 0.00 O ATOM 0 H GLU A 62 -3.371 6.114 -8.249 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.447 5.454 -10.389 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.283 5.793 -11.923 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.813 4.698 -10.661 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.185 6.330 -9.642 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.367 7.658 -10.440 1.00 0.00 H new ATOM 967 N SER A 63 -2.135 8.359 -9.232 1.00 0.00 N ATOM 968 CA SER A 63 -1.821 9.780 -9.314 1.00 0.00 C ATOM 969 C SER A 63 -0.503 10.090 -8.610 1.00 0.00 C ATOM 970 O SER A 63 -0.376 9.901 -7.401 1.00 0.00 O ATOM 971 CB SER A 63 -2.951 10.606 -8.701 1.00 0.00 C ATOM 972 OG SER A 63 -3.927 10.938 -9.674 1.00 0.00 O ATOM 0 H SER A 63 -2.539 8.066 -8.343 1.00 0.00 H new ATOM 0 HA SER A 63 -1.716 10.045 -10.366 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.417 10.045 -7.891 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.543 11.518 -8.264 1.00 0.00 H new ATOM 0 HG SER A 63 -4.640 11.465 -9.256 1.00 0.00 H new ATOM 978 N ASP A 64 0.474 10.564 -9.378 1.00 0.00 N ATOM 979 CA ASP A 64 1.787 10.896 -8.834 1.00 0.00 C ATOM 980 C ASP A 64 1.679 11.927 -7.713 1.00 0.00 C ATOM 981 O ASP A 64 2.182 11.713 -6.610 1.00 0.00 O ATOM 982 CB ASP A 64 2.701 11.428 -9.943 1.00 0.00 C ATOM 983 CG ASP A 64 3.901 10.534 -10.181 1.00 0.00 C ATOM 984 OD1 ASP A 64 3.761 9.301 -10.041 1.00 0.00 O ATOM 985 OD2 ASP A 64 4.983 11.067 -10.509 1.00 0.00 O ATOM 0 H ASP A 64 0.381 10.727 -10.381 1.00 0.00 H new ATOM 0 HA ASP A 64 2.216 9.984 -8.418 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.131 11.520 -10.867 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.043 12.429 -9.679 1.00 0.00 H new ATOM 990 N GLU A 65 1.024 13.046 -8.001 1.00 0.00 N ATOM 991 CA GLU A 65 0.862 14.106 -7.013 1.00 0.00 C ATOM 992 C GLU A 65 0.125 13.598 -5.776 1.00 0.00 C ATOM 993 O GLU A 65 0.565 13.816 -4.647 1.00 0.00 O ATOM 994 CB GLU A 65 0.126 15.301 -7.623 1.00 0.00 C ATOM 995 CG GLU A 65 -1.112 14.927 -8.425 1.00 0.00 C ATOM 996 CD GLU A 65 -2.364 15.620 -7.923 1.00 0.00 C ATOM 997 OE1 GLU A 65 -2.515 16.833 -8.182 1.00 0.00 O ATOM 998 OE2 GLU A 65 -3.191 14.952 -7.272 1.00 0.00 O ATOM 0 H GLU A 65 0.598 13.242 -8.907 1.00 0.00 H new ATOM 0 HA GLU A 65 1.855 14.431 -6.703 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.165 15.981 -6.823 1.00 0.00 H new ATOM 0 HB3 GLU A 65 0.814 15.845 -8.270 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.954 15.185 -9.472 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.256 13.847 -8.381 1.00 0.00 H new ATOM 1005 N LEU A 66 -0.994 12.911 -5.992 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.782 12.367 -4.891 1.00 0.00 C ATOM 1007 C LEU A 66 -0.955 11.366 -4.084 1.00 0.00 C ATOM 1008 O LEU A 66 -1.223 11.130 -2.903 1.00 0.00 O ATOM 1009 CB LEU A 66 -3.049 11.691 -5.434 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.359 12.088 -4.745 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.459 11.445 -3.375 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.476 13.600 -4.637 1.00 0.00 C ATOM 0 H LEU A 66 -1.375 12.718 -6.919 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.072 13.186 -4.233 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.134 11.920 -6.496 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.928 10.611 -5.349 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.187 11.726 -5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.396 11.739 -2.902 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.430 10.360 -3.479 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.623 11.773 -2.757 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.414 13.858 -4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.641 13.989 -4.054 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.457 14.039 -5.635 1.00 0.00 H new ATOM 1024 N PHE A 67 0.053 10.782 -4.729 1.00 0.00 N ATOM 1025 CA PHE A 67 0.919 9.808 -4.074 1.00 0.00 C ATOM 1026 C PHE A 67 1.976 10.490 -3.217 1.00 0.00 C ATOM 1027 O PHE A 67 2.116 10.183 -2.036 1.00 0.00 O ATOM 1028 CB PHE A 67 1.604 8.911 -5.106 1.00 0.00 C ATOM 1029 CG PHE A 67 1.972 7.562 -4.558 1.00 0.00 C ATOM 1030 CD1 PHE A 67 1.016 6.567 -4.458 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.265 7.289 -4.133 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.339 5.327 -3.948 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.590 6.046 -3.619 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.624 5.067 -3.527 1.00 0.00 C ATOM 0 H PHE A 67 0.289 10.967 -5.704 1.00 0.00 H new ATOM 0 HA PHE A 67 0.287 9.198 -3.428 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.943 8.781 -5.963 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.504 9.407 -5.470 1.00 0.00 H new ATOM 0 HD1 PHE A 67 0.005 6.764 -4.783 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.024 8.054 -4.204 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.583 4.559 -3.879 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.599 5.843 -3.291 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.875 4.097 -3.125 1.00 0.00 H new ATOM 1044 N GLU A 68 2.722 11.411 -3.822 1.00 0.00 N ATOM 1045 CA GLU A 68 3.778 12.133 -3.116 1.00 0.00 C ATOM 1046 C GLU A 68 3.337 12.542 -1.712 1.00 0.00 C ATOM 1047 O GLU A 68 4.061 12.332 -0.743 1.00 0.00 O ATOM 1048 CB GLU A 68 4.194 13.371 -3.912 1.00 0.00 C ATOM 1049 CG GLU A 68 4.735 13.048 -5.295 1.00 0.00 C ATOM 1050 CD GLU A 68 5.758 14.059 -5.772 1.00 0.00 C ATOM 1051 OE1 GLU A 68 6.829 14.165 -5.137 1.00 0.00 O ATOM 1052 OE2 GLU A 68 5.489 14.745 -6.780 1.00 0.00 O ATOM 0 H GLU A 68 2.615 11.676 -4.801 1.00 0.00 H new ATOM 0 HA GLU A 68 4.631 11.461 -3.019 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.335 14.034 -4.012 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.954 13.916 -3.351 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.188 12.057 -5.281 1.00 0.00 H new ATOM 0 HG3 GLU A 68 3.909 13.011 -6.005 1.00 0.00 H new ATOM 1059 N GLN A 69 2.145 13.121 -1.611 1.00 0.00 N ATOM 1060 CA GLN A 69 1.611 13.556 -0.322 1.00 0.00 C ATOM 1061 C GLN A 69 1.545 12.395 0.668 1.00 0.00 C ATOM 1062 O GLN A 69 2.189 12.421 1.715 1.00 0.00 O ATOM 1063 CB GLN A 69 0.218 14.159 -0.504 1.00 0.00 C ATOM 1064 CG GLN A 69 -0.122 15.220 0.528 1.00 0.00 C ATOM 1065 CD GLN A 69 -1.603 15.542 0.561 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -2.417 14.831 -0.028 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -1.961 16.619 1.251 1.00 0.00 N ATOM 0 H GLN A 69 1.530 13.300 -2.404 1.00 0.00 H new ATOM 0 HA GLN A 69 2.283 14.313 0.081 1.00 0.00 H new ATOM 0 HB2 GLN A 69 0.147 14.596 -1.500 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.524 13.362 -0.452 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.195 14.879 1.514 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.440 16.128 0.310 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -1.253 17.180 1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.944 16.885 1.308 1.00 0.00 H new ATOM 1076 N HIS A 70 0.753 11.384 0.332 1.00 0.00 N ATOM 1077 CA HIS A 70 0.598 10.222 1.204 1.00 0.00 C ATOM 1078 C HIS A 70 1.927 9.488 1.357 1.00 0.00 C ATOM 1079 O HIS A 70 2.385 9.234 2.471 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.467 9.274 0.651 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.828 9.509 1.232 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.151 9.203 2.537 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -2.950 10.032 0.683 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.410 9.525 2.767 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -3.917 10.031 1.658 1.00 0.00 N ATOM 0 H HIS A 70 0.211 11.343 -0.531 1.00 0.00 H new ATOM 0 HA HIS A 70 0.277 10.571 2.185 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.517 9.387 -0.432 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.167 8.245 0.851 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -3.063 10.384 -0.332 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -3.935 9.397 3.702 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.873 10.367 1.544 1.00 0.00 H new ATOM 1093 N TYR A 71 2.541 9.159 0.230 1.00 0.00 N ATOM 1094 CA TYR A 71 3.822 8.459 0.216 1.00 0.00 C ATOM 1095 C TYR A 71 4.923 9.289 0.891 1.00 0.00 C ATOM 1096 O TYR A 71 5.994 8.768 1.202 1.00 0.00 O ATOM 1097 CB TYR A 71 4.191 8.115 -1.233 1.00 0.00 C ATOM 1098 CG TYR A 71 5.670 7.927 -1.494 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.314 6.739 -1.165 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.417 8.937 -2.085 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.661 6.567 -1.416 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.762 8.771 -2.342 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.381 7.583 -2.006 1.00 0.00 C ATOM 1104 OH TYR A 71 9.721 7.413 -2.262 1.00 0.00 O ATOM 0 H TYR A 71 2.170 9.367 -0.697 1.00 0.00 H new ATOM 0 HA TYR A 71 3.729 7.537 0.790 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.669 7.201 -1.517 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.822 8.908 -1.883 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.752 5.939 -0.706 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.937 9.868 -2.348 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.148 5.640 -1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.328 9.566 -2.804 1.00 0.00 H new ATOM 0 HH TYR A 71 10.079 8.223 -2.681 1.00 0.00 H new ATOM 1114 N LYS A 72 4.657 10.576 1.126 1.00 0.00 N ATOM 1115 CA LYS A 72 5.636 11.446 1.774 1.00 0.00 C ATOM 1116 C LYS A 72 5.839 11.036 3.227 1.00 0.00 C ATOM 1117 O LYS A 72 6.957 10.738 3.650 1.00 0.00 O ATOM 1118 CB LYS A 72 5.194 12.908 1.712 1.00 0.00 C ATOM 1119 CG LYS A 72 6.176 13.867 2.364 1.00 0.00 C ATOM 1120 CD LYS A 72 5.890 15.309 1.974 1.00 0.00 C ATOM 1121 CE LYS A 72 6.260 15.581 0.523 1.00 0.00 C ATOM 1122 NZ LYS A 72 5.510 16.741 -0.033 1.00 0.00 N ATOM 0 H LYS A 72 3.780 11.034 0.879 1.00 0.00 H new ATOM 0 HA LYS A 72 6.579 11.341 1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 72 5.057 13.194 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.224 13.007 2.199 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.121 13.764 3.448 1.00 0.00 H new ATOM 0 HG3 LYS A 72 7.192 13.604 2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 72 4.833 15.525 2.127 1.00 0.00 H new ATOM 0 HD3 LYS A 72 6.450 15.980 2.625 1.00 0.00 H new ATOM 0 HE2 LYS A 72 7.331 15.773 0.451 1.00 0.00 H new ATOM 0 HE3 LYS A 72 6.054 14.694 -0.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 5.790 16.893 -1.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 4.489 16.548 0.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 5.726 17.593 0.523 1.00 0.00 H new ATOM 1136 N GLU A 73 4.750 11.026 3.991 1.00 0.00 N ATOM 1137 CA GLU A 73 4.811 10.654 5.402 1.00 0.00 C ATOM 1138 C GLU A 73 5.514 9.314 5.561 1.00 0.00 C ATOM 1139 O GLU A 73 6.256 9.097 6.520 1.00 0.00 O ATOM 1140 CB GLU A 73 3.403 10.569 5.999 1.00 0.00 C ATOM 1141 CG GLU A 73 2.500 11.728 5.614 1.00 0.00 C ATOM 1142 CD GLU A 73 1.221 11.761 6.429 1.00 0.00 C ATOM 1143 OE1 GLU A 73 0.653 10.679 6.684 1.00 0.00 O ATOM 1144 OE2 GLU A 73 0.790 12.868 6.813 1.00 0.00 O ATOM 0 H GLU A 73 3.817 11.270 3.658 1.00 0.00 H new ATOM 0 HA GLU A 73 5.373 11.422 5.934 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.938 9.637 5.677 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.482 10.528 7.085 1.00 0.00 H new ATOM 0 HG2 GLU A 73 3.039 12.666 5.751 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.251 11.655 4.555 1.00 0.00 H new ATOM 1151 N ALA A 74 5.274 8.423 4.609 1.00 0.00 N ATOM 1152 CA ALA A 74 5.877 7.102 4.626 1.00 0.00 C ATOM 1153 C ALA A 74 7.353 7.171 4.258 1.00 0.00 C ATOM 1154 O ALA A 74 8.168 6.400 4.766 1.00 0.00 O ATOM 1155 CB ALA A 74 5.131 6.189 3.671 1.00 0.00 C ATOM 0 H ALA A 74 4.662 8.595 3.812 1.00 0.00 H new ATOM 0 HA ALA A 74 5.806 6.698 5.636 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.585 5.198 3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.088 6.115 3.979 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.183 6.597 2.662 1.00 0.00 H new ATOM 1161 N SER A 75 7.696 8.110 3.382 1.00 0.00 N ATOM 1162 CA SER A 75 9.080 8.284 2.962 1.00 0.00 C ATOM 1163 C SER A 75 9.952 8.577 4.179 1.00 0.00 C ATOM 1164 O SER A 75 10.965 7.919 4.401 1.00 0.00 O ATOM 1165 CB SER A 75 9.190 9.398 1.926 1.00 0.00 C ATOM 1166 OG SER A 75 10.534 9.820 1.768 1.00 0.00 O ATOM 0 H SER A 75 7.037 8.759 2.951 1.00 0.00 H new ATOM 0 HA SER A 75 9.431 7.364 2.496 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.801 9.049 0.970 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.574 10.244 2.231 1.00 0.00 H new ATOM 0 HG SER A 75 10.576 10.533 1.097 1.00 0.00 H new ATOM 1172 N ALA A 76 9.545 9.559 4.976 1.00 0.00 N ATOM 1173 CA ALA A 76 10.286 9.915 6.183 1.00 0.00 C ATOM 1174 C ALA A 76 10.548 8.667 7.029 1.00 0.00 C ATOM 1175 O ALA A 76 11.628 8.497 7.597 1.00 0.00 O ATOM 1176 CB ALA A 76 9.518 10.956 6.983 1.00 0.00 C ATOM 0 H ALA A 76 8.710 10.121 4.810 1.00 0.00 H new ATOM 0 HA ALA A 76 11.246 10.343 5.895 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.081 11.213 7.880 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.376 11.850 6.375 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.546 10.552 7.267 1.00 0.00 H new ATOM 1182 N ALA A 77 9.550 7.789 7.082 1.00 0.00 N ATOM 1183 CA ALA A 77 9.657 6.534 7.825 1.00 0.00 C ATOM 1184 C ALA A 77 10.426 5.496 7.007 1.00 0.00 C ATOM 1185 O ALA A 77 10.908 4.495 7.537 1.00 0.00 O ATOM 1186 CB ALA A 77 8.273 6.014 8.177 1.00 0.00 C ATOM 0 H ALA A 77 8.652 7.924 6.617 1.00 0.00 H new ATOM 0 HA ALA A 77 10.205 6.719 8.749 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.365 5.079 8.730 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.753 6.749 8.791 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.706 5.840 7.262 1.00 0.00 H new ATOM 1192 N TYR A 78 10.544 5.768 5.712 1.00 0.00 N ATOM 1193 CA TYR A 78 11.261 4.901 4.784 1.00 0.00 C ATOM 1194 C TYR A 78 12.726 4.805 5.190 1.00 0.00 C ATOM 1195 O TYR A 78 13.289 3.715 5.296 1.00 0.00 O ATOM 1196 CB TYR A 78 11.143 5.482 3.370 1.00 0.00 C ATOM 1197 CG TYR A 78 11.393 4.505 2.244 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.345 3.505 2.358 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.676 4.598 1.057 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.574 2.624 1.326 1.00 0.00 C ATOM 1201 CE2 TYR A 78 10.900 3.717 0.015 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.851 2.730 0.156 1.00 0.00 C ATOM 1203 OH TYR A 78 12.081 1.848 -0.876 1.00 0.00 O ATOM 0 H TYR A 78 10.144 6.598 5.275 1.00 0.00 H new ATOM 0 HA TYR A 78 10.829 3.901 4.805 1.00 0.00 H new ATOM 0 HB2 TYR A 78 10.144 5.901 3.250 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.848 6.308 3.275 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.916 3.416 3.270 1.00 0.00 H new ATOM 0 HD2 TYR A 78 9.931 5.372 0.947 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.320 1.850 1.432 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.335 3.802 -0.901 1.00 0.00 H new ATOM 0 HH TYR A 78 11.487 2.060 -1.626 1.00 0.00 H new ATOM 1213 N GLU A 79 13.332 5.963 5.416 1.00 0.00 N ATOM 1214 CA GLU A 79 14.735 6.036 5.807 1.00 0.00 C ATOM 1215 C GLU A 79 14.961 5.426 7.183 1.00 0.00 C ATOM 1216 O GLU A 79 15.895 4.650 7.382 1.00 0.00 O ATOM 1217 CB GLU A 79 15.206 7.489 5.802 1.00 0.00 C ATOM 1218 CG GLU A 79 15.497 8.025 4.411 1.00 0.00 C ATOM 1219 CD GLU A 79 14.695 9.269 4.082 1.00 0.00 C ATOM 1220 OE1 GLU A 79 14.418 10.059 5.007 1.00 0.00 O ATOM 1221 OE2 GLU A 79 14.344 9.452 2.897 1.00 0.00 O ATOM 0 H GLU A 79 12.872 6.870 5.335 1.00 0.00 H new ATOM 0 HA GLU A 79 15.314 5.463 5.082 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.444 8.112 6.271 1.00 0.00 H new ATOM 0 HB3 GLU A 79 16.106 7.573 6.411 1.00 0.00 H new ATOM 0 HG2 GLU A 79 16.560 8.251 4.329 1.00 0.00 H new ATOM 0 HG3 GLU A 79 15.278 7.251 3.675 1.00 0.00 H new ATOM 1228 N SER A 80 14.111 5.785 8.135 1.00 0.00 N ATOM 1229 CA SER A 80 14.239 5.279 9.489 1.00 0.00 C ATOM 1230 C SER A 80 14.190 3.757 9.509 1.00 0.00 C ATOM 1231 O SER A 80 15.041 3.113 10.117 1.00 0.00 O ATOM 1232 CB SER A 80 13.133 5.848 10.380 1.00 0.00 C ATOM 1233 OG SER A 80 13.197 5.301 11.687 1.00 0.00 O ATOM 0 H SER A 80 13.328 6.423 7.993 1.00 0.00 H new ATOM 0 HA SER A 80 15.206 5.599 9.876 1.00 0.00 H new ATOM 0 HB2 SER A 80 13.226 6.933 10.432 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.160 5.632 9.939 1.00 0.00 H new ATOM 0 HG SER A 80 12.481 5.682 12.237 1.00 0.00 H new ATOM 1239 N PHE A 81 13.194 3.190 8.837 1.00 0.00 N ATOM 1240 CA PHE A 81 13.041 1.741 8.779 1.00 0.00 C ATOM 1241 C PHE A 81 14.198 1.095 8.023 1.00 0.00 C ATOM 1242 O PHE A 81 14.806 0.136 8.501 1.00 0.00 O ATOM 1243 CB PHE A 81 11.710 1.373 8.123 1.00 0.00 C ATOM 1244 CG PHE A 81 10.735 0.743 9.076 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.762 -0.622 9.308 1.00 0.00 C ATOM 1246 CD2 PHE A 81 9.798 1.516 9.741 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.869 -1.206 10.187 1.00 0.00 C ATOM 1248 CE2 PHE A 81 8.902 0.938 10.621 1.00 0.00 C ATOM 1249 CZ PHE A 81 8.938 -0.426 10.844 1.00 0.00 C ATOM 0 H PHE A 81 12.482 3.711 8.326 1.00 0.00 H new ATOM 0 HA PHE A 81 13.049 1.361 9.800 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.262 2.270 7.696 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.897 0.686 7.298 1.00 0.00 H new ATOM 0 HD1 PHE A 81 11.488 -1.237 8.797 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.767 2.582 9.570 1.00 0.00 H new ATOM 0 HE1 PHE A 81 9.899 -2.272 10.360 1.00 0.00 H new ATOM 0 HE2 PHE A 81 8.175 1.551 11.133 1.00 0.00 H new ATOM 0 HZ PHE A 81 8.239 -0.881 11.531 1.00 0.00 H new ATOM 1259 N LYS A 82 14.498 1.624 6.841 1.00 0.00 N ATOM 1260 CA LYS A 82 15.583 1.099 6.018 1.00 0.00 C ATOM 1261 C LYS A 82 16.896 1.087 6.794 1.00 0.00 C ATOM 1262 O LYS A 82 17.524 0.041 6.963 1.00 0.00 O ATOM 1263 CB LYS A 82 15.744 1.941 4.753 1.00 0.00 C ATOM 1264 CG LYS A 82 15.104 1.321 3.522 1.00 0.00 C ATOM 1265 CD LYS A 82 15.701 1.891 2.244 1.00 0.00 C ATOM 1266 CE LYS A 82 16.925 1.110 1.795 1.00 0.00 C ATOM 1267 NZ LYS A 82 17.531 1.697 0.567 1.00 0.00 N ATOM 0 H LYS A 82 14.005 2.417 6.431 1.00 0.00 H new ATOM 0 HA LYS A 82 15.330 0.076 5.740 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.306 2.924 4.923 1.00 0.00 H new ATOM 0 HB3 LYS A 82 16.806 2.094 4.562 1.00 0.00 H new ATOM 0 HG2 LYS A 82 15.244 0.240 3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 82 14.029 1.503 3.537 1.00 0.00 H new ATOM 0 HD2 LYS A 82 14.950 1.876 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 82 15.974 2.934 2.404 1.00 0.00 H new ATOM 0 HE2 LYS A 82 17.664 1.099 2.596 1.00 0.00 H new ATOM 0 HE3 LYS A 82 16.646 0.074 1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 18.363 1.139 0.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 16.833 1.685 -0.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 17.820 2.678 0.757 1.00 0.00 H new