USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=15 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+ 156:sc= -1.36 (180deg=-0.41) USER MOD Set 1.2: A 48 MET CE :methyl -118:sc= -3.82! (180deg=-5.35!) USER MOD Set 2.1: A 36 THR OG1 : rot 160:sc= 0 USER MOD Set 2.2: A 38 ASN : amide:sc= -2.35! C(o=-2.4!,f=-1.1!) USER MOD Set 2.3: A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 27 GLN : amide:sc= -0.189 K(o=-0.43,f=-3.1!) USER MOD Set 3.2: A 31 LYS NZ :NH3+ -108:sc= -0.237 (180deg=-2.82!) USER MOD Single : A 20 GLN : amide:sc= -0.0329 K(o=-0.033,f=-1.3!) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0.0082) USER MOD Single : A 29 TYR OH : rot 162:sc= -1.22! USER MOD Single : A 30 LYS NZ :NH3+ -120:sc= -0.233 (180deg=-1.04) USER MOD Single : A 33 SER OG : rot -71:sc= 0.842 USER MOD Single : A 35 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0101) USER MOD Single : A 37 SER OG : rot -57:sc= 0.188 USER MOD Single : A 46 THR OG1 : rot 82:sc= -0.06 USER MOD Single : A 55 GLN : amide:sc= -1.01 K(o=-1,f=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 HIS : no HD1:sc= -0.778 K(o=-0.78,f=-0.15) 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= -0.195 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -8.847 -7.500 -10.165 1.00 0.00 N ATOM 292 CA GLN A 20 -8.883 -6.068 -10.427 1.00 0.00 C ATOM 293 C GLN A 20 -8.388 -5.287 -9.214 1.00 0.00 C ATOM 294 O GLN A 20 -7.628 -4.329 -9.345 1.00 0.00 O ATOM 295 CB GLN A 20 -10.304 -5.628 -10.788 1.00 0.00 C ATOM 296 CG GLN A 20 -10.928 -6.439 -11.913 1.00 0.00 C ATOM 297 CD GLN A 20 -10.411 -6.039 -13.282 1.00 0.00 C ATOM 298 OE1 GLN A 20 -10.009 -4.896 -13.497 1.00 0.00 O ATOM 299 NE2 GLN A 20 -10.421 -6.982 -14.218 1.00 0.00 N ATOM 0 HA GLN A 20 -8.223 -5.859 -11.269 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.935 -5.706 -9.903 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.287 -4.577 -11.076 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.725 -7.497 -11.748 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -12.011 -6.314 -11.888 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -10.763 -7.917 -13.996 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.087 -6.771 -15.158 1.00 0.00 H new ATOM 308 N ARG A 21 -8.826 -5.711 -8.033 1.00 0.00 N ATOM 309 CA ARG A 21 -8.433 -5.063 -6.786 1.00 0.00 C ATOM 310 C ARG A 21 -6.917 -5.039 -6.626 1.00 0.00 C ATOM 311 O ARG A 21 -6.317 -3.981 -6.438 1.00 0.00 O ATOM 312 CB ARG A 21 -9.059 -5.788 -5.602 1.00 0.00 C ATOM 313 CG ARG A 21 -10.517 -5.429 -5.374 1.00 0.00 C ATOM 314 CD ARG A 21 -10.855 -5.368 -3.894 1.00 0.00 C ATOM 315 NE ARG A 21 -12.104 -6.061 -3.592 1.00 0.00 N ATOM 316 CZ ARG A 21 -12.495 -6.382 -2.361 1.00 0.00 C ATOM 317 NH1 ARG A 21 -11.734 -6.083 -1.316 1.00 0.00 N ATOM 318 NH2 ARG A 21 -13.647 -7.009 -2.176 1.00 0.00 N ATOM 0 H ARG A 21 -9.456 -6.504 -7.913 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.790 -4.034 -6.818 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.978 -6.863 -5.761 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.491 -5.555 -4.702 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.731 -4.465 -5.836 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.154 -6.166 -5.863 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.044 -5.814 -3.318 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.933 -4.327 -3.582 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.713 -6.314 -4.370 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -10.844 -5.604 -1.454 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.039 -6.332 -0.375 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -14.233 -7.245 -2.976 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.948 -7.256 -1.233 1.00 0.00 H new ATOM 332 N GLN A 22 -6.306 -6.217 -6.695 1.00 0.00 N ATOM 333 CA GLN A 22 -4.860 -6.340 -6.554 1.00 0.00 C ATOM 334 C GLN A 22 -4.128 -5.694 -7.727 1.00 0.00 C ATOM 335 O GLN A 22 -2.914 -5.505 -7.681 1.00 0.00 O ATOM 336 CB GLN A 22 -4.461 -7.814 -6.441 1.00 0.00 C ATOM 337 CG GLN A 22 -3.387 -8.076 -5.396 1.00 0.00 C ATOM 338 CD GLN A 22 -2.805 -9.472 -5.495 1.00 0.00 C ATOM 339 OE1 GLN A 22 -1.667 -9.655 -5.931 1.00 0.00 O ATOM 340 NE2 GLN A 22 -3.583 -10.467 -5.087 1.00 0.00 N ATOM 0 H GLN A 22 -6.791 -7.101 -6.848 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.571 -5.816 -5.643 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.345 -8.403 -6.197 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.105 -8.161 -7.411 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.587 -7.344 -5.511 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.810 -7.932 -4.402 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.519 -10.270 -4.733 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.245 -11.428 -5.128 1.00 0.00 H new ATOM 349 N ALA A 23 -4.866 -5.357 -8.780 1.00 0.00 N ATOM 350 CA ALA A 23 -4.263 -4.735 -9.957 1.00 0.00 C ATOM 351 C ALA A 23 -3.758 -3.329 -9.641 1.00 0.00 C ATOM 352 O ALA A 23 -2.553 -3.099 -9.542 1.00 0.00 O ATOM 353 CB ALA A 23 -5.256 -4.700 -11.109 1.00 0.00 C ATOM 0 H ALA A 23 -5.874 -5.502 -8.844 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.406 -5.339 -10.255 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.790 -4.234 -11.977 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.557 -5.717 -11.361 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.134 -4.124 -10.815 1.00 0.00 H new ATOM 359 N LEU A 24 -4.687 -2.392 -9.478 1.00 0.00 N ATOM 360 CA LEU A 24 -4.328 -1.014 -9.167 1.00 0.00 C ATOM 361 C LEU A 24 -3.789 -0.912 -7.741 1.00 0.00 C ATOM 362 O LEU A 24 -2.933 -0.078 -7.445 1.00 0.00 O ATOM 363 CB LEU A 24 -5.540 -0.104 -9.358 1.00 0.00 C ATOM 364 CG LEU A 24 -5.769 0.381 -10.788 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.561 1.152 -11.291 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.070 -0.799 -11.697 1.00 0.00 C ATOM 0 H LEU A 24 -5.690 -2.561 -9.556 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.541 -0.690 -9.848 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.431 -0.637 -9.025 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.428 0.765 -8.710 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.626 1.054 -10.796 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.744 1.489 -12.311 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.387 2.016 -10.649 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.684 0.505 -11.274 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.232 -0.443 -12.714 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.229 -1.492 -11.685 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.966 -1.310 -11.345 1.00 0.00 H new ATOM 378 N GLY A 25 -4.280 -1.776 -6.859 1.00 0.00 N ATOM 379 CA GLY A 25 -3.810 -1.767 -5.487 1.00 0.00 C ATOM 380 C GLY A 25 -2.324 -2.055 -5.418 1.00 0.00 C ATOM 381 O GLY A 25 -1.581 -1.402 -4.679 1.00 0.00 O ATOM 0 H GLY A 25 -4.990 -2.478 -7.068 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.017 -0.797 -5.035 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.355 -2.512 -4.908 1.00 0.00 H new ATOM 385 N GLU A 26 -1.882 -3.020 -6.218 1.00 0.00 N ATOM 386 CA GLU A 26 -0.473 -3.374 -6.269 1.00 0.00 C ATOM 387 C GLU A 26 0.348 -2.168 -6.711 1.00 0.00 C ATOM 388 O GLU A 26 1.518 -2.034 -6.352 1.00 0.00 O ATOM 389 CB GLU A 26 -0.246 -4.546 -7.226 1.00 0.00 C ATOM 390 CG GLU A 26 1.188 -5.048 -7.246 1.00 0.00 C ATOM 391 CD GLU A 26 1.342 -6.408 -6.588 1.00 0.00 C ATOM 392 OE1 GLU A 26 0.530 -7.309 -6.886 1.00 0.00 O ATOM 393 OE2 GLU A 26 2.277 -6.572 -5.776 1.00 0.00 O ATOM 0 H GLU A 26 -2.479 -3.568 -6.837 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.153 -3.678 -5.272 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.905 -5.367 -6.944 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.529 -4.241 -8.233 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.534 -5.107 -8.278 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.828 -4.328 -6.736 1.00 0.00 H new ATOM 400 N GLN A 27 -0.278 -1.276 -7.483 1.00 0.00 N ATOM 401 CA GLN A 27 0.401 -0.076 -7.950 1.00 0.00 C ATOM 402 C GLN A 27 0.908 0.729 -6.759 1.00 0.00 C ATOM 403 O GLN A 27 1.993 1.306 -6.804 1.00 0.00 O ATOM 404 CB GLN A 27 -0.528 0.778 -8.819 1.00 0.00 C ATOM 405 CG GLN A 27 -0.230 0.667 -10.304 1.00 0.00 C ATOM 406 CD GLN A 27 0.627 1.808 -10.816 1.00 0.00 C ATOM 407 OE1 GLN A 27 0.956 2.734 -10.076 1.00 0.00 O ATOM 408 NE2 GLN A 27 0.992 1.745 -12.092 1.00 0.00 N ATOM 0 H GLN A 27 -1.246 -1.365 -7.793 1.00 0.00 H new ATOM 0 HA GLN A 27 1.250 -0.376 -8.564 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.560 0.478 -8.639 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.442 1.821 -8.515 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.277 -0.278 -10.499 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.168 0.646 -10.858 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.696 0.958 -12.669 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.568 2.484 -12.495 1.00 0.00 H new ATOM 417 N LEU A 28 0.124 0.739 -5.681 1.00 0.00 N ATOM 418 CA LEU A 28 0.503 1.451 -4.464 1.00 0.00 C ATOM 419 C LEU A 28 1.840 0.934 -3.945 1.00 0.00 C ATOM 420 O LEU A 28 2.733 1.710 -3.603 1.00 0.00 O ATOM 421 CB LEU A 28 -0.572 1.275 -3.382 1.00 0.00 C ATOM 422 CG LEU A 28 -0.744 2.468 -2.438 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.320 3.649 -3.191 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.636 2.102 -1.255 1.00 0.00 C ATOM 0 H LEU A 28 -0.776 0.262 -5.627 1.00 0.00 H new ATOM 0 HA LEU A 28 0.596 2.511 -4.702 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.527 1.076 -3.869 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.327 0.394 -2.789 1.00 0.00 H new ATOM 0 HG LEU A 28 0.236 2.743 -2.049 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.438 4.492 -2.510 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.646 3.928 -4.001 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.291 3.378 -3.605 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.743 2.966 -0.599 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.618 1.799 -1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.185 1.279 -0.700 1.00 0.00 H new ATOM 436 N TYR A 29 1.965 -0.388 -3.888 1.00 0.00 N ATOM 437 CA TYR A 29 3.186 -1.025 -3.403 1.00 0.00 C ATOM 438 C TYR A 29 4.366 -0.801 -4.354 1.00 0.00 C ATOM 439 O TYR A 29 5.434 -0.354 -3.933 1.00 0.00 O ATOM 440 CB TYR A 29 2.951 -2.524 -3.207 1.00 0.00 C ATOM 441 CG TYR A 29 4.161 -3.264 -2.689 1.00 0.00 C ATOM 442 CD1 TYR A 29 4.781 -2.880 -1.507 1.00 0.00 C ATOM 443 CD2 TYR A 29 4.684 -4.348 -3.383 1.00 0.00 C ATOM 444 CE1 TYR A 29 5.887 -3.554 -1.033 1.00 0.00 C ATOM 445 CE2 TYR A 29 5.791 -5.025 -2.912 1.00 0.00 C ATOM 446 CZ TYR A 29 6.387 -4.624 -1.737 1.00 0.00 C ATOM 447 OH TYR A 29 7.487 -5.294 -1.261 1.00 0.00 O ATOM 0 H TYR A 29 1.235 -1.041 -4.172 1.00 0.00 H new ATOM 0 HA TYR A 29 3.440 -0.565 -2.448 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.124 -2.665 -2.511 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.647 -2.963 -4.157 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.391 -2.041 -0.950 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.218 -4.666 -4.304 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.358 -3.243 -0.113 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.188 -5.865 -3.462 1.00 0.00 H new ATOM 0 HH TYR A 29 7.546 -6.173 -1.690 1.00 0.00 H new ATOM 457 N LYS A 30 4.178 -1.130 -5.630 1.00 0.00 N ATOM 458 CA LYS A 30 5.236 -0.978 -6.628 1.00 0.00 C ATOM 459 C LYS A 30 5.671 0.478 -6.780 1.00 0.00 C ATOM 460 O LYS A 30 6.830 0.758 -7.084 1.00 0.00 O ATOM 461 CB LYS A 30 4.773 -1.521 -7.980 1.00 0.00 C ATOM 462 CG LYS A 30 3.592 -0.765 -8.554 1.00 0.00 C ATOM 463 CD LYS A 30 3.122 -1.366 -9.868 1.00 0.00 C ATOM 464 CE LYS A 30 2.699 -2.817 -9.702 1.00 0.00 C ATOM 465 NZ LYS A 30 3.810 -3.761 -10.011 1.00 0.00 N ATOM 0 H LYS A 30 3.303 -1.504 -5.998 1.00 0.00 H new ATOM 0 HA LYS A 30 6.095 -1.551 -6.279 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.603 -1.476 -8.686 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.505 -2.572 -7.870 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.772 -0.773 -7.836 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.869 0.278 -8.710 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.285 -0.785 -10.256 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.923 -1.302 -10.605 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.358 -2.981 -8.680 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.853 -3.025 -10.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.530 -4.382 -10.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.658 -3.223 -10.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.019 -4.338 -9.172 1.00 0.00 H new ATOM 479 N LYS A 31 4.739 1.402 -6.574 1.00 0.00 N ATOM 480 CA LYS A 31 5.044 2.825 -6.701 1.00 0.00 C ATOM 481 C LYS A 31 6.113 3.228 -5.695 1.00 0.00 C ATOM 482 O LYS A 31 6.941 4.098 -5.965 1.00 0.00 O ATOM 483 CB LYS A 31 3.785 3.668 -6.489 1.00 0.00 C ATOM 484 CG LYS A 31 3.848 5.030 -7.158 1.00 0.00 C ATOM 485 CD LYS A 31 2.874 5.128 -8.322 1.00 0.00 C ATOM 486 CE LYS A 31 3.573 4.903 -9.654 1.00 0.00 C ATOM 487 NZ LYS A 31 4.035 3.496 -9.812 1.00 0.00 N ATOM 0 H LYS A 31 3.773 1.195 -6.320 1.00 0.00 H new ATOM 0 HA LYS A 31 5.419 3.005 -7.709 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.923 3.123 -6.874 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.625 3.804 -5.420 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.621 5.806 -6.427 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.861 5.214 -7.514 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.081 4.391 -8.197 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.400 6.110 -8.320 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.892 5.154 -10.467 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.427 5.576 -9.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.071 3.460 -9.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.609 2.905 -9.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.748 3.139 -10.746 1.00 0.00 H new ATOM 501 N VAL A 32 6.100 2.571 -4.543 1.00 0.00 N ATOM 502 CA VAL A 32 7.083 2.843 -3.508 1.00 0.00 C ATOM 503 C VAL A 32 8.381 2.114 -3.818 1.00 0.00 C ATOM 504 O VAL A 32 9.463 2.699 -3.771 1.00 0.00 O ATOM 505 CB VAL A 32 6.580 2.418 -2.121 1.00 0.00 C ATOM 506 CG1 VAL A 32 7.585 2.816 -1.056 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.215 3.027 -1.840 1.00 0.00 C ATOM 0 H VAL A 32 5.421 1.848 -4.304 1.00 0.00 H new ATOM 0 HA VAL A 32 7.255 3.919 -3.493 1.00 0.00 H new ATOM 0 HB VAL A 32 6.473 1.333 -2.102 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.218 2.510 -0.077 1.00 0.00 H new ATOM 0 HG12 VAL A 32 8.539 2.327 -1.255 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.721 3.897 -1.070 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.874 2.715 -0.853 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.288 4.114 -1.872 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.504 2.689 -2.593 1.00 0.00 H new ATOM 517 N SER A 33 8.264 0.831 -4.154 1.00 0.00 N ATOM 518 CA SER A 33 9.425 0.021 -4.494 1.00 0.00 C ATOM 519 C SER A 33 9.943 0.358 -5.891 1.00 0.00 C ATOM 520 O SER A 33 10.806 -0.337 -6.424 1.00 0.00 O ATOM 521 CB SER A 33 9.072 -1.465 -4.415 1.00 0.00 C ATOM 522 OG SER A 33 9.597 -2.047 -3.233 1.00 0.00 O ATOM 0 H SER A 33 7.375 0.332 -4.197 1.00 0.00 H new ATOM 0 HA SER A 33 10.213 0.244 -3.774 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.989 -1.587 -4.436 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.468 -1.984 -5.288 1.00 0.00 H new ATOM 0 HG SER A 33 10.572 -2.109 -3.304 1.00 0.00 H new ATOM 528 N ALA A 34 9.417 1.432 -6.481 1.00 0.00 N ATOM 529 CA ALA A 34 9.839 1.850 -7.807 1.00 0.00 C ATOM 530 C ALA A 34 11.338 2.135 -7.840 1.00 0.00 C ATOM 531 O ALA A 34 11.938 2.210 -8.912 1.00 0.00 O ATOM 532 CB ALA A 34 9.056 3.078 -8.247 1.00 0.00 C ATOM 0 H ALA A 34 8.701 2.023 -6.059 1.00 0.00 H new ATOM 0 HA ALA A 34 9.635 1.035 -8.501 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.382 3.380 -9.242 1.00 0.00 H new ATOM 0 HB2 ALA A 34 7.992 2.842 -8.270 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.232 3.893 -7.544 1.00 0.00 H new ATOM 538 N LYS A 35 11.939 2.289 -6.662 1.00 0.00 N ATOM 539 CA LYS A 35 13.369 2.562 -6.570 1.00 0.00 C ATOM 540 C LYS A 35 14.146 1.319 -6.135 1.00 0.00 C ATOM 541 O LYS A 35 15.377 1.319 -6.138 1.00 0.00 O ATOM 542 CB LYS A 35 13.630 3.703 -5.584 1.00 0.00 C ATOM 543 CG LYS A 35 12.858 4.973 -5.898 1.00 0.00 C ATOM 544 CD LYS A 35 13.685 5.942 -6.729 1.00 0.00 C ATOM 545 CE LYS A 35 14.403 6.958 -5.854 1.00 0.00 C ATOM 546 NZ LYS A 35 15.824 6.580 -5.612 1.00 0.00 N ATOM 0 H LYS A 35 11.460 2.230 -5.763 1.00 0.00 H new ATOM 0 HA LYS A 35 13.715 2.854 -7.562 1.00 0.00 H new ATOM 0 HB2 LYS A 35 13.369 3.369 -4.580 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.696 3.929 -5.578 1.00 0.00 H new ATOM 0 HG2 LYS A 35 11.944 4.720 -6.436 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.557 5.456 -4.968 1.00 0.00 H new ATOM 0 HD2 LYS A 35 14.416 5.386 -7.317 1.00 0.00 H new ATOM 0 HD3 LYS A 35 13.037 6.462 -7.435 1.00 0.00 H new ATOM 0 HE2 LYS A 35 14.364 7.938 -6.330 1.00 0.00 H new ATOM 0 HE3 LYS A 35 13.884 7.046 -4.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 16.295 7.331 -5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 15.860 5.690 -5.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 16.310 6.455 -6.523 1.00 0.00 H new ATOM 560 N THR A 36 13.424 0.263 -5.759 1.00 0.00 N ATOM 561 CA THR A 36 14.056 -0.979 -5.323 1.00 0.00 C ATOM 562 C THR A 36 13.002 -2.014 -4.929 1.00 0.00 C ATOM 563 O THR A 36 11.879 -1.662 -4.567 1.00 0.00 O ATOM 564 CB THR A 36 14.993 -0.699 -4.144 1.00 0.00 C ATOM 565 OG1 THR A 36 15.624 -1.888 -3.690 1.00 0.00 O ATOM 566 CG2 THR A 36 14.287 -0.067 -2.967 1.00 0.00 C ATOM 0 H THR A 36 12.404 0.244 -5.748 1.00 0.00 H new ATOM 0 HA THR A 36 14.637 -1.384 -6.152 1.00 0.00 H new ATOM 0 HB THR A 36 15.734 0.003 -4.528 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.428 -1.657 -3.179 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.003 0.107 -2.164 1.00 0.00 H new ATOM 0 HG22 THR A 36 13.847 0.882 -3.273 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.500 -0.734 -2.614 1.00 0.00 H new ATOM 574 N SER A 37 13.373 -3.290 -5.003 1.00 0.00 N ATOM 575 CA SER A 37 12.463 -4.380 -4.656 1.00 0.00 C ATOM 576 C SER A 37 12.611 -4.770 -3.185 1.00 0.00 C ATOM 577 O SER A 37 12.573 -5.950 -2.836 1.00 0.00 O ATOM 578 CB SER A 37 12.732 -5.595 -5.545 1.00 0.00 C ATOM 579 OG SER A 37 11.672 -6.533 -5.467 1.00 0.00 O ATOM 0 H SER A 37 14.299 -3.596 -5.301 1.00 0.00 H new ATOM 0 HA SER A 37 11.442 -4.034 -4.819 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.859 -5.272 -6.578 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.665 -6.071 -5.242 1.00 0.00 H new ATOM 0 HG SER A 37 11.545 -6.807 -4.535 1.00 0.00 H new ATOM 585 N ASN A 38 12.760 -3.764 -2.329 1.00 0.00 N ATOM 586 CA ASN A 38 12.891 -3.994 -0.894 1.00 0.00 C ATOM 587 C ASN A 38 11.522 -4.258 -0.267 1.00 0.00 C ATOM 588 O ASN A 38 10.751 -3.328 -0.025 1.00 0.00 O ATOM 589 CB ASN A 38 13.579 -2.807 -0.215 1.00 0.00 C ATOM 590 CG ASN A 38 15.072 -3.032 -0.060 1.00 0.00 C ATOM 591 OD1 ASN A 38 15.499 -4.009 0.557 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.876 -2.137 -0.622 1.00 0.00 N ATOM 0 H ASN A 38 12.793 -2.782 -2.604 1.00 0.00 H new ATOM 0 HA ASN A 38 13.513 -4.876 -0.743 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.407 -1.904 -0.800 1.00 0.00 H new ATOM 0 HB3 ASN A 38 13.133 -2.641 0.766 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.888 -2.245 -0.551 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.482 -1.342 -1.124 1.00 0.00 H new ATOM 599 N GLU A 39 11.221 -5.532 -0.022 1.00 0.00 N ATOM 600 CA GLU A 39 9.936 -5.924 0.558 1.00 0.00 C ATOM 601 C GLU A 39 9.681 -5.233 1.892 1.00 0.00 C ATOM 602 O GLU A 39 8.532 -5.006 2.272 1.00 0.00 O ATOM 603 CB GLU A 39 9.868 -7.440 0.736 1.00 0.00 C ATOM 604 CG GLU A 39 9.762 -8.197 -0.577 1.00 0.00 C ATOM 605 CD GLU A 39 8.334 -8.585 -0.914 1.00 0.00 C ATOM 606 OE1 GLU A 39 7.600 -7.733 -1.456 1.00 0.00 O ATOM 607 OE2 GLU A 39 7.950 -9.740 -0.635 1.00 0.00 O ATOM 0 H GLU A 39 11.849 -6.312 -0.216 1.00 0.00 H new ATOM 0 HA GLU A 39 9.158 -5.608 -0.137 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.757 -7.776 1.270 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.009 -7.687 1.360 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.166 -7.581 -1.381 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.376 -9.096 -0.524 1.00 0.00 H new ATOM 614 N GLU A 40 10.749 -4.881 2.591 1.00 0.00 N ATOM 615 CA GLU A 40 10.623 -4.197 3.872 1.00 0.00 C ATOM 616 C GLU A 40 10.457 -2.698 3.656 1.00 0.00 C ATOM 617 O GLU A 40 9.914 -1.990 4.505 1.00 0.00 O ATOM 618 CB GLU A 40 11.850 -4.464 4.743 1.00 0.00 C ATOM 619 CG GLU A 40 12.126 -5.940 4.968 1.00 0.00 C ATOM 620 CD GLU A 40 13.214 -6.180 5.996 1.00 0.00 C ATOM 621 OE1 GLU A 40 13.136 -5.590 7.094 1.00 0.00 O ATOM 622 OE2 GLU A 40 14.145 -6.958 5.701 1.00 0.00 O ATOM 0 H GLU A 40 11.710 -5.056 2.296 1.00 0.00 H new ATOM 0 HA GLU A 40 9.740 -4.582 4.382 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.723 -4.007 4.277 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.713 -3.977 5.709 1.00 0.00 H new ATOM 0 HG2 GLU A 40 11.209 -6.432 5.293 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.416 -6.400 4.023 1.00 0.00 H new ATOM 629 N ALA A 41 10.938 -2.227 2.513 1.00 0.00 N ATOM 630 CA ALA A 41 10.867 -0.818 2.164 1.00 0.00 C ATOM 631 C ALA A 41 9.448 -0.385 1.814 1.00 0.00 C ATOM 632 O ALA A 41 8.767 0.263 2.607 1.00 0.00 O ATOM 633 CB ALA A 41 11.787 -0.541 0.992 1.00 0.00 C ATOM 0 H ALA A 41 11.386 -2.810 1.806 1.00 0.00 H new ATOM 0 HA ALA A 41 11.181 -0.244 3.036 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.734 0.516 0.730 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.811 -0.796 1.265 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.479 -1.143 0.137 1.00 0.00 H new ATOM 639 N ALA A 42 9.022 -0.735 0.608 1.00 0.00 N ATOM 640 CA ALA A 42 7.703 -0.375 0.124 1.00 0.00 C ATOM 641 C ALA A 42 6.613 -0.958 1.008 1.00 0.00 C ATOM 642 O ALA A 42 5.541 -0.371 1.150 1.00 0.00 O ATOM 643 CB ALA A 42 7.535 -0.817 -1.319 1.00 0.00 C ATOM 0 H ALA A 42 9.579 -1.273 -0.056 1.00 0.00 H new ATOM 0 HA ALA A 42 7.607 0.710 0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.541 -0.541 -1.671 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.287 -0.329 -1.939 1.00 0.00 H new ATOM 0 HB3 ALA A 42 7.656 -1.898 -1.385 1.00 0.00 H new ATOM 649 N GLY A 43 6.900 -2.099 1.627 1.00 0.00 N ATOM 650 CA GLY A 43 5.932 -2.707 2.513 1.00 0.00 C ATOM 651 C GLY A 43 5.666 -1.814 3.701 1.00 0.00 C ATOM 652 O GLY A 43 4.594 -1.859 4.302 1.00 0.00 O ATOM 0 H GLY A 43 7.779 -2.608 1.530 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.003 -2.891 1.974 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.300 -3.675 2.854 1.00 0.00 H new ATOM 656 N LYS A 44 6.655 -0.986 4.026 1.00 0.00 N ATOM 657 CA LYS A 44 6.536 -0.054 5.136 1.00 0.00 C ATOM 658 C LYS A 44 5.578 1.072 4.772 1.00 0.00 C ATOM 659 O LYS A 44 4.517 1.230 5.380 1.00 0.00 O ATOM 660 CB LYS A 44 7.910 0.526 5.481 1.00 0.00 C ATOM 661 CG LYS A 44 8.026 1.019 6.913 1.00 0.00 C ATOM 662 CD LYS A 44 7.334 2.359 7.105 1.00 0.00 C ATOM 663 CE LYS A 44 6.700 2.467 8.482 1.00 0.00 C ATOM 664 NZ LYS A 44 7.170 3.675 9.212 1.00 0.00 N ATOM 0 H LYS A 44 7.547 -0.944 3.534 1.00 0.00 H new ATOM 0 HA LYS A 44 6.145 -0.587 6.003 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.670 -0.236 5.306 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.126 1.352 4.804 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.588 0.283 7.588 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.078 1.111 7.182 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.056 3.165 6.972 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.568 2.487 6.340 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.615 2.502 8.381 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.938 1.576 9.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.464 3.946 9.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.074 3.467 9.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.301 4.458 8.540 1.00 0.00 H new ATOM 678 N ILE A 45 5.970 1.854 3.773 1.00 0.00 N ATOM 679 CA ILE A 45 5.169 2.974 3.308 1.00 0.00 C ATOM 680 C ILE A 45 3.780 2.521 2.869 1.00 0.00 C ATOM 681 O ILE A 45 2.785 3.189 3.149 1.00 0.00 O ATOM 682 CB ILE A 45 5.869 3.694 2.139 1.00 0.00 C ATOM 683 CG1 ILE A 45 7.219 4.262 2.592 1.00 0.00 C ATOM 684 CG2 ILE A 45 4.985 4.797 1.572 1.00 0.00 C ATOM 685 CD1 ILE A 45 8.112 4.657 1.446 1.00 0.00 C ATOM 0 H ILE A 45 6.847 1.729 3.267 1.00 0.00 H new ATOM 0 HA ILE A 45 5.060 3.665 4.144 1.00 0.00 H new ATOM 0 HB ILE A 45 6.048 2.966 1.348 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.046 5.132 3.225 1.00 0.00 H new ATOM 0 HG13 ILE A 45 7.731 3.519 3.204 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.501 5.290 0.748 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.052 4.365 1.209 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.768 5.526 2.352 1.00 0.00 H new ATOM 0 HD11 ILE A 45 9.051 5.051 1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.314 3.784 0.825 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.618 5.422 0.847 1.00 0.00 H new ATOM 697 N THR A 46 3.713 1.383 2.185 1.00 0.00 N ATOM 698 CA THR A 46 2.436 0.852 1.718 1.00 0.00 C ATOM 699 C THR A 46 1.469 0.686 2.884 1.00 0.00 C ATOM 700 O THR A 46 0.269 0.929 2.744 1.00 0.00 O ATOM 701 CB THR A 46 2.639 -0.480 0.993 1.00 0.00 C ATOM 702 OG1 THR A 46 3.442 -0.296 -0.157 1.00 0.00 O ATOM 703 CG2 THR A 46 1.345 -1.131 0.547 1.00 0.00 C ATOM 0 H THR A 46 4.523 0.813 1.942 1.00 0.00 H new ATOM 0 HA THR A 46 2.006 1.563 1.012 1.00 0.00 H new ATOM 0 HB THR A 46 3.119 -1.135 1.720 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.387 -0.285 0.102 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.566 -2.071 0.041 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.717 -1.326 1.417 1.00 0.00 H new ATOM 0 HG23 THR A 46 0.820 -0.465 -0.137 1.00 0.00 H new ATOM 711 N GLY A 47 1.995 0.286 4.038 1.00 0.00 N ATOM 712 CA GLY A 47 1.152 0.114 5.204 1.00 0.00 C ATOM 713 C GLY A 47 0.503 1.420 5.617 1.00 0.00 C ATOM 714 O GLY A 47 -0.588 1.428 6.186 1.00 0.00 O ATOM 0 H GLY A 47 2.983 0.080 4.185 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.380 -0.626 4.991 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.747 -0.275 6.030 1.00 0.00 H new ATOM 718 N MET A 48 1.175 2.528 5.310 1.00 0.00 N ATOM 719 CA MET A 48 0.657 3.854 5.632 1.00 0.00 C ATOM 720 C MET A 48 -0.472 4.220 4.678 1.00 0.00 C ATOM 721 O MET A 48 -1.601 4.476 5.101 1.00 0.00 O ATOM 722 CB MET A 48 1.768 4.898 5.539 1.00 0.00 C ATOM 723 CG MET A 48 2.997 4.561 6.365 1.00 0.00 C ATOM 724 SD MET A 48 3.339 5.792 7.634 1.00 0.00 S ATOM 725 CE MET A 48 5.108 5.598 7.810 1.00 0.00 C ATOM 0 H MET A 48 2.080 2.533 4.839 1.00 0.00 H new ATOM 0 HA MET A 48 0.274 3.837 6.652 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.063 5.009 4.495 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.376 5.862 5.864 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.858 3.588 6.836 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.861 4.475 5.706 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.340 5.278 8.826 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.464 4.849 7.103 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.600 6.549 7.609 1.00 0.00 H new ATOM 735 N ILE A 49 -0.162 4.226 3.382 1.00 0.00 N ATOM 736 CA ILE A 49 -1.150 4.540 2.355 1.00 0.00 C ATOM 737 C ILE A 49 -2.239 3.465 2.296 1.00 0.00 C ATOM 738 O ILE A 49 -3.190 3.569 1.523 1.00 0.00 O ATOM 739 CB ILE A 49 -0.486 4.694 0.969 1.00 0.00 C ATOM 740 CG1 ILE A 49 0.738 5.610 1.073 1.00 0.00 C ATOM 741 CG2 ILE A 49 -1.475 5.245 -0.049 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.015 4.971 0.576 1.00 0.00 C ATOM 0 H ILE A 49 0.768 4.016 3.020 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.610 5.491 2.625 1.00 0.00 H new ATOM 0 HB ILE A 49 -0.165 3.709 0.629 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.550 6.520 0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.871 5.908 2.113 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.984 5.344 -1.017 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.321 4.564 -0.140 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.829 6.222 0.280 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.839 5.677 0.680 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.227 4.077 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.901 4.698 -0.473 1.00 0.00 H new ATOM 754 N LEU A 50 -2.107 2.444 3.146 1.00 0.00 N ATOM 755 CA LEU A 50 -3.088 1.369 3.222 1.00 0.00 C ATOM 756 C LEU A 50 -4.398 1.875 3.832 1.00 0.00 C ATOM 757 O LEU A 50 -5.320 1.097 4.077 1.00 0.00 O ATOM 758 CB LEU A 50 -2.536 0.216 4.055 1.00 0.00 C ATOM 759 CG LEU A 50 -2.564 -1.149 3.366 1.00 0.00 C ATOM 760 CD1 LEU A 50 -1.953 -1.065 1.972 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.830 -2.172 4.211 1.00 0.00 C ATOM 0 H LEU A 50 -1.325 2.343 3.793 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.291 1.015 2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.507 0.446 4.330 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -3.107 0.151 4.981 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.602 -1.463 3.259 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.984 -2.048 1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.519 -0.356 1.369 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.918 -0.731 2.048 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.855 -3.141 3.713 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.794 -1.859 4.344 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.312 -2.253 5.185 1.00 0.00 H new ATOM 773 N ASP A 51 -4.474 3.185 4.066 1.00 0.00 N ATOM 774 CA ASP A 51 -5.664 3.797 4.636 1.00 0.00 C ATOM 775 C ASP A 51 -6.779 3.866 3.597 1.00 0.00 C ATOM 776 O ASP A 51 -7.960 3.864 3.944 1.00 0.00 O ATOM 777 CB ASP A 51 -5.342 5.201 5.151 1.00 0.00 C ATOM 778 CG ASP A 51 -6.215 5.606 6.322 1.00 0.00 C ATOM 779 OD1 ASP A 51 -6.162 4.924 7.368 1.00 0.00 O ATOM 780 OD2 ASP A 51 -6.952 6.606 6.194 1.00 0.00 O ATOM 0 H ASP A 51 -3.719 3.842 3.867 1.00 0.00 H new ATOM 0 HA ASP A 51 -6.002 3.182 5.471 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.295 5.243 5.451 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.470 5.919 4.341 1.00 0.00 H new ATOM 785 N LEU A 52 -6.398 3.916 2.322 1.00 0.00 N ATOM 786 CA LEU A 52 -7.373 3.968 1.242 1.00 0.00 C ATOM 787 C LEU A 52 -7.695 2.552 0.767 1.00 0.00 C ATOM 788 O LEU A 52 -6.797 1.813 0.363 1.00 0.00 O ATOM 789 CB LEU A 52 -6.836 4.811 0.085 1.00 0.00 C ATOM 790 CG LEU A 52 -6.790 6.319 0.348 1.00 0.00 C ATOM 791 CD1 LEU A 52 -6.026 6.621 1.629 1.00 0.00 C ATOM 792 CD2 LEU A 52 -6.157 7.044 -0.830 1.00 0.00 C ATOM 0 H LEU A 52 -5.425 3.921 2.016 1.00 0.00 H new ATOM 0 HA LEU A 52 -8.288 4.432 1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.830 4.469 -0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -7.454 4.630 -0.794 1.00 0.00 H new ATOM 0 HG LEU A 52 -7.813 6.676 0.468 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -6.006 7.698 1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -6.518 6.133 2.470 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -5.005 6.249 1.540 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.132 8.115 -0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.141 6.679 -0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.744 6.859 -1.729 1.00 0.00 H new ATOM 804 N PRO A 53 -8.975 2.141 0.824 1.00 0.00 N ATOM 805 CA PRO A 53 -9.390 0.797 0.411 1.00 0.00 C ATOM 806 C PRO A 53 -8.765 0.366 -0.915 1.00 0.00 C ATOM 807 O PRO A 53 -8.169 1.176 -1.625 1.00 0.00 O ATOM 808 CB PRO A 53 -10.904 0.917 0.267 1.00 0.00 C ATOM 809 CG PRO A 53 -11.300 2.023 1.186 1.00 0.00 C ATOM 810 CD PRO A 53 -10.112 2.946 1.308 1.00 0.00 C ATOM 0 HA PRO A 53 -9.072 0.043 1.131 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.185 1.141 -0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -11.400 -0.015 0.537 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.165 2.558 0.794 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.584 1.630 2.162 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -10.245 3.847 0.709 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.962 3.267 2.339 1.00 0.00 H new ATOM 818 N PRO A 54 -8.896 -0.923 -1.267 1.00 0.00 N ATOM 819 CA PRO A 54 -8.344 -1.466 -2.512 1.00 0.00 C ATOM 820 C PRO A 54 -8.729 -0.636 -3.735 1.00 0.00 C ATOM 821 O PRO A 54 -7.871 -0.116 -4.442 1.00 0.00 O ATOM 822 CB PRO A 54 -8.970 -2.859 -2.602 1.00 0.00 C ATOM 823 CG PRO A 54 -9.275 -3.234 -1.192 1.00 0.00 C ATOM 824 CD PRO A 54 -9.599 -1.953 -0.477 1.00 0.00 C ATOM 0 HA PRO A 54 -7.254 -1.469 -2.501 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -9.873 -2.848 -3.212 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -8.284 -3.571 -3.061 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -10.114 -3.928 -1.147 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -8.424 -3.733 -0.729 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -10.673 -1.771 -0.448 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -9.251 -1.972 0.556 1.00 0.00 H new ATOM 832 N GLN A 55 -10.029 -0.522 -3.976 1.00 0.00 N ATOM 833 CA GLN A 55 -10.534 0.242 -5.111 1.00 0.00 C ATOM 834 C GLN A 55 -10.463 1.745 -4.842 1.00 0.00 C ATOM 835 O GLN A 55 -10.080 2.523 -5.715 1.00 0.00 O ATOM 836 CB GLN A 55 -11.970 -0.174 -5.445 1.00 0.00 C ATOM 837 CG GLN A 55 -12.211 -1.676 -5.342 1.00 0.00 C ATOM 838 CD GLN A 55 -13.241 -2.034 -4.286 1.00 0.00 C ATOM 839 OE1 GLN A 55 -14.426 -2.178 -4.583 1.00 0.00 O ATOM 840 NE2 GLN A 55 -12.794 -2.184 -3.042 1.00 0.00 N ATOM 0 H GLN A 55 -10.754 -0.949 -3.400 1.00 0.00 H new ATOM 0 HA GLN A 55 -9.899 0.023 -5.969 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.655 0.342 -4.772 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.209 0.155 -6.456 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -12.542 -2.054 -6.309 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -11.270 -2.176 -5.110 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -11.803 -2.056 -2.837 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -13.442 -2.427 -2.293 1.00 0.00 H new ATOM 849 N GLU A 56 -10.831 2.146 -3.626 1.00 0.00 N ATOM 850 CA GLU A 56 -10.807 3.556 -3.245 1.00 0.00 C ATOM 851 C GLU A 56 -9.395 4.131 -3.342 1.00 0.00 C ATOM 852 O GLU A 56 -9.213 5.350 -3.351 1.00 0.00 O ATOM 853 CB GLU A 56 -11.346 3.732 -1.823 1.00 0.00 C ATOM 854 CG GLU A 56 -12.617 4.561 -1.750 1.00 0.00 C ATOM 855 CD GLU A 56 -12.445 5.947 -2.340 1.00 0.00 C ATOM 856 OE1 GLU A 56 -12.520 6.075 -3.579 1.00 0.00 O ATOM 857 OE2 GLU A 56 -12.238 6.903 -1.563 1.00 0.00 O ATOM 0 H GLU A 56 -11.149 1.515 -2.890 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.446 4.101 -3.940 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.539 2.749 -1.393 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.579 4.204 -1.209 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -13.416 4.042 -2.279 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.929 4.649 -0.709 1.00 0.00 H new ATOM 864 N VAL A 57 -8.400 3.252 -3.419 1.00 0.00 N ATOM 865 CA VAL A 57 -7.013 3.683 -3.520 1.00 0.00 C ATOM 866 C VAL A 57 -6.588 3.832 -4.979 1.00 0.00 C ATOM 867 O VAL A 57 -5.666 4.584 -5.295 1.00 0.00 O ATOM 868 CB VAL A 57 -6.062 2.713 -2.786 1.00 0.00 C ATOM 869 CG1 VAL A 57 -5.893 1.401 -3.544 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.720 3.377 -2.548 1.00 0.00 C ATOM 0 H VAL A 57 -8.530 2.240 -3.413 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.944 4.657 -3.036 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.511 2.470 -1.823 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.216 0.747 -2.994 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -6.863 0.914 -3.649 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.479 1.602 -4.532 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.058 2.684 -2.030 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.277 3.656 -3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.859 4.270 -1.939 1.00 0.00 H new ATOM 880 N PHE A 58 -7.276 3.113 -5.866 1.00 0.00 N ATOM 881 CA PHE A 58 -6.982 3.168 -7.298 1.00 0.00 C ATOM 882 C PHE A 58 -6.846 4.614 -7.776 1.00 0.00 C ATOM 883 O PHE A 58 -5.829 4.985 -8.364 1.00 0.00 O ATOM 884 CB PHE A 58 -8.081 2.460 -8.104 1.00 0.00 C ATOM 885 CG PHE A 58 -8.061 0.958 -8.006 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.322 0.312 -7.029 1.00 0.00 C ATOM 887 CD2 PHE A 58 -8.801 0.194 -8.894 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.321 -1.067 -6.940 1.00 0.00 C ATOM 889 CE2 PHE A 58 -8.805 -1.184 -8.809 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.064 -1.814 -7.831 1.00 0.00 C ATOM 0 H PHE A 58 -8.041 2.486 -5.618 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.034 2.656 -7.460 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -9.052 2.820 -7.764 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.985 2.744 -9.152 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.740 0.893 -6.329 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.382 0.683 -9.662 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -6.740 -1.559 -6.174 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -9.387 -1.767 -9.507 1.00 0.00 H new ATOM 0 HZ PHE A 58 -8.065 -2.892 -7.763 1.00 0.00 H new ATOM 900 N PRO A 59 -7.875 5.455 -7.534 1.00 0.00 N ATOM 901 CA PRO A 59 -7.859 6.865 -7.949 1.00 0.00 C ATOM 902 C PRO A 59 -6.679 7.636 -7.364 1.00 0.00 C ATOM 903 O PRO A 59 -6.272 8.664 -7.903 1.00 0.00 O ATOM 904 CB PRO A 59 -9.186 7.427 -7.415 1.00 0.00 C ATOM 905 CG PRO A 59 -9.656 6.441 -6.400 1.00 0.00 C ATOM 906 CD PRO A 59 -9.130 5.106 -6.842 1.00 0.00 C ATOM 0 HA PRO A 59 -7.751 6.959 -9.030 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -9.044 8.412 -6.969 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.915 7.542 -8.217 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.285 6.697 -5.407 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.744 6.431 -6.341 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.953 4.442 -5.996 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.829 4.597 -7.506 1.00 0.00 H new ATOM 914 N LEU A 60 -6.133 7.138 -6.261 1.00 0.00 N ATOM 915 CA LEU A 60 -5.001 7.788 -5.612 1.00 0.00 C ATOM 916 C LEU A 60 -3.689 7.329 -6.237 1.00 0.00 C ATOM 917 O LEU A 60 -2.854 8.144 -6.633 1.00 0.00 O ATOM 918 CB LEU A 60 -5.000 7.480 -4.111 1.00 0.00 C ATOM 919 CG LEU A 60 -3.675 7.763 -3.387 1.00 0.00 C ATOM 920 CD1 LEU A 60 -3.837 8.885 -2.378 1.00 0.00 C ATOM 921 CD2 LEU A 60 -3.153 6.504 -2.709 1.00 0.00 C ATOM 0 H LEU A 60 -6.455 6.288 -5.798 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.098 8.865 -5.753 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.788 8.065 -3.636 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.255 6.429 -3.972 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.945 8.080 -4.132 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.885 9.066 -1.879 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.156 9.792 -2.891 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.587 8.604 -1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.214 6.726 -2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.884 6.153 -1.981 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.987 5.730 -3.458 1.00 0.00 H new ATOM 933 N LEU A 61 -3.506 6.017 -6.289 1.00 0.00 N ATOM 934 CA LEU A 61 -2.286 5.427 -6.831 1.00 0.00 C ATOM 935 C LEU A 61 -2.080 5.738 -8.318 1.00 0.00 C ATOM 936 O LEU A 61 -1.115 5.264 -8.919 1.00 0.00 O ATOM 937 CB LEU A 61 -2.291 3.914 -6.616 1.00 0.00 C ATOM 938 CG LEU A 61 -3.585 3.206 -7.010 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.455 2.602 -8.396 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.933 2.131 -5.993 1.00 0.00 C ATOM 0 H LEU A 61 -4.190 5.336 -5.961 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.454 5.879 -6.291 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.470 3.479 -7.186 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -2.091 3.712 -5.564 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.391 3.940 -7.026 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.385 2.101 -8.663 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.248 3.391 -9.119 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.639 1.880 -8.403 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.858 1.636 -6.289 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.128 1.398 -5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.063 2.587 -5.012 1.00 0.00 H new ATOM 952 N GLU A 62 -2.967 6.533 -8.915 1.00 0.00 N ATOM 953 CA GLU A 62 -2.835 6.885 -10.326 1.00 0.00 C ATOM 954 C GLU A 62 -2.316 8.315 -10.484 1.00 0.00 C ATOM 955 O GLU A 62 -1.953 8.735 -11.582 1.00 0.00 O ATOM 956 CB GLU A 62 -4.178 6.735 -11.048 1.00 0.00 C ATOM 957 CG GLU A 62 -5.263 7.654 -10.514 1.00 0.00 C ATOM 958 CD GLU A 62 -6.026 8.358 -11.619 1.00 0.00 C ATOM 959 OE1 GLU A 62 -5.483 9.327 -12.192 1.00 0.00 O ATOM 960 OE2 GLU A 62 -7.166 7.940 -11.912 1.00 0.00 O ATOM 0 H GLU A 62 -3.777 6.942 -8.448 1.00 0.00 H new ATOM 0 HA GLU A 62 -2.115 6.201 -10.775 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.034 6.935 -12.110 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -4.514 5.702 -10.961 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.960 7.074 -9.909 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.813 8.398 -9.857 1.00 0.00 H new ATOM 967 N SER A 63 -2.279 9.056 -9.376 1.00 0.00 N ATOM 968 CA SER A 63 -1.799 10.433 -9.388 1.00 0.00 C ATOM 969 C SER A 63 -0.543 10.568 -8.535 1.00 0.00 C ATOM 970 O SER A 63 -0.572 10.329 -7.326 1.00 0.00 O ATOM 971 CB SER A 63 -2.887 11.374 -8.871 1.00 0.00 C ATOM 972 OG SER A 63 -3.527 12.045 -9.939 1.00 0.00 O ATOM 0 H SER A 63 -2.577 8.723 -8.459 1.00 0.00 H new ATOM 0 HA SER A 63 -1.553 10.705 -10.415 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.622 10.807 -8.301 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.448 12.103 -8.190 1.00 0.00 H new ATOM 0 HG SER A 63 -4.220 12.640 -9.583 1.00 0.00 H new ATOM 978 N ASP A 64 0.560 10.952 -9.169 1.00 0.00 N ATOM 979 CA ASP A 64 1.827 11.118 -8.469 1.00 0.00 C ATOM 980 C ASP A 64 1.700 12.147 -7.351 1.00 0.00 C ATOM 981 O ASP A 64 2.252 11.969 -6.265 1.00 0.00 O ATOM 982 CB ASP A 64 2.924 11.544 -9.447 1.00 0.00 C ATOM 983 CG ASP A 64 3.737 10.370 -9.956 1.00 0.00 C ATOM 984 OD1 ASP A 64 3.134 9.323 -10.275 1.00 0.00 O ATOM 985 OD2 ASP A 64 4.978 10.495 -10.033 1.00 0.00 O ATOM 0 H ASP A 64 0.601 11.154 -10.168 1.00 0.00 H new ATOM 0 HA ASP A 64 2.097 10.159 -8.027 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.471 12.062 -10.293 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.588 12.256 -8.956 1.00 0.00 H new ATOM 990 N GLU A 65 0.973 13.227 -7.625 1.00 0.00 N ATOM 991 CA GLU A 65 0.777 14.287 -6.642 1.00 0.00 C ATOM 992 C GLU A 65 0.150 13.740 -5.363 1.00 0.00 C ATOM 993 O GLU A 65 0.665 13.957 -4.266 1.00 0.00 O ATOM 994 CB GLU A 65 -0.099 15.401 -7.224 1.00 0.00 C ATOM 995 CG GLU A 65 0.501 16.790 -7.064 1.00 0.00 C ATOM 996 CD GLU A 65 0.613 17.534 -8.381 1.00 0.00 C ATOM 997 OE1 GLU A 65 0.710 16.868 -9.433 1.00 0.00 O ATOM 998 OE2 GLU A 65 0.609 18.782 -8.360 1.00 0.00 O ATOM 0 H GLU A 65 0.510 13.391 -8.519 1.00 0.00 H new ATOM 0 HA GLU A 65 1.755 14.700 -6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.266 15.206 -8.283 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.074 15.377 -6.738 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -0.113 17.370 -6.375 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.490 16.705 -6.614 1.00 0.00 H new ATOM 1005 N LEU A 66 -0.965 13.033 -5.510 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.662 12.459 -4.367 1.00 0.00 C ATOM 1007 C LEU A 66 -0.770 11.468 -3.624 1.00 0.00 C ATOM 1008 O LEU A 66 -0.917 11.270 -2.419 1.00 0.00 O ATOM 1009 CB LEU A 66 -2.946 11.768 -4.828 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.218 12.230 -4.115 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -5.410 11.396 -4.561 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.040 12.154 -2.605 1.00 0.00 C ATOM 0 H LEU A 66 -1.405 12.844 -6.411 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.917 13.267 -3.682 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.066 11.934 -5.899 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.835 10.693 -4.683 1.00 0.00 H new ATOM 0 HG LEU A 66 -4.409 13.269 -4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -6.307 11.738 -4.044 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -5.548 11.504 -5.637 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -5.231 10.348 -4.322 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -4.954 12.486 -2.114 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.826 11.125 -2.315 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -3.212 12.796 -2.303 1.00 0.00 H new ATOM 1024 N PHE A 67 0.154 10.846 -4.351 1.00 0.00 N ATOM 1025 CA PHE A 67 1.062 9.877 -3.754 1.00 0.00 C ATOM 1026 C PHE A 67 2.125 10.572 -2.916 1.00 0.00 C ATOM 1027 O PHE A 67 2.292 10.269 -1.738 1.00 0.00 O ATOM 1028 CB PHE A 67 1.735 9.021 -4.826 1.00 0.00 C ATOM 1029 CG PHE A 67 2.064 7.636 -4.346 1.00 0.00 C ATOM 1030 CD1 PHE A 67 1.063 6.815 -3.860 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.367 7.156 -4.369 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.352 5.546 -3.409 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.658 5.884 -3.914 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.646 5.079 -3.434 1.00 0.00 C ATOM 0 H PHE A 67 0.292 10.996 -5.350 1.00 0.00 H new ATOM 0 HA PHE A 67 0.469 9.230 -3.108 1.00 0.00 H new ATOM 0 HB2 PHE A 67 1.079 8.953 -5.694 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.650 9.513 -5.155 1.00 0.00 H new ATOM 0 HD1 PHE A 67 0.044 7.172 -3.834 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.161 7.783 -4.746 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.560 4.915 -3.034 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.675 5.521 -3.934 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.869 4.084 -3.078 1.00 0.00 H new ATOM 1044 N GLU A 68 2.846 11.501 -3.534 1.00 0.00 N ATOM 1045 CA GLU A 68 3.905 12.238 -2.848 1.00 0.00 C ATOM 1046 C GLU A 68 3.471 12.684 -1.452 1.00 0.00 C ATOM 1047 O GLU A 68 4.226 12.544 -0.493 1.00 0.00 O ATOM 1048 CB GLU A 68 4.327 13.450 -3.681 1.00 0.00 C ATOM 1049 CG GLU A 68 5.102 13.082 -4.936 1.00 0.00 C ATOM 1050 CD GLU A 68 6.098 14.149 -5.342 1.00 0.00 C ATOM 1051 OE1 GLU A 68 6.772 14.703 -4.447 1.00 0.00 O ATOM 1052 OE2 GLU A 68 6.207 14.432 -6.554 1.00 0.00 O ATOM 0 H GLU A 68 2.717 11.763 -4.511 1.00 0.00 H new ATOM 0 HA GLU A 68 4.755 11.566 -2.731 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.438 14.014 -3.964 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.939 14.109 -3.065 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.629 12.143 -4.770 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.402 12.914 -5.754 1.00 0.00 H new ATOM 1059 N GLN A 69 2.258 13.218 -1.344 1.00 0.00 N ATOM 1060 CA GLN A 69 1.733 13.683 -0.061 1.00 0.00 C ATOM 1061 C GLN A 69 1.712 12.554 0.969 1.00 0.00 C ATOM 1062 O GLN A 69 2.396 12.611 1.988 1.00 0.00 O ATOM 1063 CB GLN A 69 0.323 14.249 -0.244 1.00 0.00 C ATOM 1064 CG GLN A 69 0.207 15.219 -1.408 1.00 0.00 C ATOM 1065 CD GLN A 69 -0.138 16.626 -0.962 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -1.159 17.181 -1.365 1.00 0.00 O ATOM 1067 NE2 GLN A 69 0.712 17.208 -0.126 1.00 0.00 N ATOM 0 H GLN A 69 1.619 13.340 -2.129 1.00 0.00 H new ATOM 0 HA GLN A 69 2.392 14.469 0.309 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.374 13.425 -0.397 1.00 0.00 H new ATOM 0 HB3 GLN A 69 0.021 14.756 0.673 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.149 15.236 -1.957 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.558 14.863 -2.098 1.00 0.00 H new ATOM 0 HE21 GLN A 69 1.547 16.709 0.182 1.00 0.00 H new ATOM 0 HE22 GLN A 69 0.531 18.154 0.209 1.00 0.00 H new ATOM 1076 N HIS A 70 0.906 11.538 0.703 1.00 0.00 N ATOM 1077 CA HIS A 70 0.794 10.408 1.618 1.00 0.00 C ATOM 1078 C HIS A 70 2.128 9.672 1.714 1.00 0.00 C ATOM 1079 O HIS A 70 2.633 9.422 2.809 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.321 9.466 1.168 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.684 9.985 1.505 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.064 10.312 2.789 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -2.753 10.259 0.718 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.303 10.762 2.782 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -3.745 10.739 1.536 1.00 0.00 N ATOM 0 H HIS A 70 0.323 11.470 -0.131 1.00 0.00 H new ATOM 0 HA HIS A 70 0.539 10.782 2.610 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.250 9.314 0.091 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.181 8.492 1.638 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -2.813 10.125 -0.352 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -3.861 11.093 3.645 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.674 11.031 1.232 1.00 0.00 H new ATOM 1093 N TYR A 71 2.702 9.344 0.561 1.00 0.00 N ATOM 1094 CA TYR A 71 3.989 8.656 0.506 1.00 0.00 C ATOM 1095 C TYR A 71 5.095 9.514 1.136 1.00 0.00 C ATOM 1096 O TYR A 71 6.197 9.029 1.390 1.00 0.00 O ATOM 1097 CB TYR A 71 4.325 8.313 -0.955 1.00 0.00 C ATOM 1098 CG TYR A 71 5.800 8.112 -1.242 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.454 6.954 -0.850 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.529 9.082 -1.915 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.796 6.767 -1.117 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.872 8.904 -2.189 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.501 7.744 -1.787 1.00 0.00 C ATOM 1104 OH TYR A 71 9.838 7.563 -2.056 1.00 0.00 O ATOM 0 H TYR A 71 2.295 9.544 -0.352 1.00 0.00 H new ATOM 0 HA TYR A 71 3.923 7.732 1.081 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.789 7.405 -1.232 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.951 9.112 -1.595 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.905 6.185 -0.327 1.00 0.00 H new ATOM 0 HD2 TYR A 71 6.039 9.991 -2.230 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.291 5.860 -0.802 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.425 9.668 -2.714 1.00 0.00 H new ATOM 0 HH TYR A 71 10.184 8.345 -2.535 1.00 0.00 H new ATOM 1114 N LYS A 72 4.793 10.791 1.390 1.00 0.00 N ATOM 1115 CA LYS A 72 5.760 11.706 1.993 1.00 0.00 C ATOM 1116 C LYS A 72 6.048 11.322 3.443 1.00 0.00 C ATOM 1117 O LYS A 72 7.187 11.027 3.803 1.00 0.00 O ATOM 1118 CB LYS A 72 5.241 13.145 1.934 1.00 0.00 C ATOM 1119 CG LYS A 72 6.069 14.050 1.044 1.00 0.00 C ATOM 1120 CD LYS A 72 6.611 15.242 1.814 1.00 0.00 C ATOM 1121 CE LYS A 72 8.020 15.591 1.373 1.00 0.00 C ATOM 1122 NZ LYS A 72 8.257 17.059 1.383 1.00 0.00 N ATOM 0 H LYS A 72 3.886 11.212 1.187 1.00 0.00 H new ATOM 0 HA LYS A 72 6.687 11.635 1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.212 13.137 1.574 1.00 0.00 H new ATOM 0 HB3 LYS A 72 5.223 13.558 2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.897 13.484 0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.459 14.400 0.211 1.00 0.00 H new ATOM 0 HD2 LYS A 72 5.958 16.102 1.664 1.00 0.00 H new ATOM 0 HD3 LYS A 72 6.606 15.020 2.881 1.00 0.00 H new ATOM 0 HE2 LYS A 72 8.738 15.103 2.032 1.00 0.00 H new ATOM 0 HE3 LYS A 72 8.193 15.202 0.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 9.231 17.256 1.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 7.589 17.523 0.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 8.117 17.427 2.346 1.00 0.00 H new ATOM 1136 N GLU A 73 5.009 11.327 4.274 1.00 0.00 N ATOM 1137 CA GLU A 73 5.163 10.975 5.684 1.00 0.00 C ATOM 1138 C GLU A 73 5.867 9.633 5.820 1.00 0.00 C ATOM 1139 O GLU A 73 6.760 9.460 6.651 1.00 0.00 O ATOM 1140 CB GLU A 73 3.796 10.921 6.371 1.00 0.00 C ATOM 1141 CG GLU A 73 3.519 12.116 7.266 1.00 0.00 C ATOM 1142 CD GLU A 73 4.360 12.106 8.527 1.00 0.00 C ATOM 1143 OE1 GLU A 73 5.599 12.206 8.415 1.00 0.00 O ATOM 1144 OE2 GLU A 73 3.778 11.996 9.626 1.00 0.00 O ATOM 0 H GLU A 73 4.057 11.569 3.999 1.00 0.00 H new ATOM 0 HA GLU A 73 5.770 11.741 6.167 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.018 10.859 5.610 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.733 10.010 6.966 1.00 0.00 H new ATOM 0 HG2 GLU A 73 3.713 13.034 6.711 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.463 12.125 7.538 1.00 0.00 H new ATOM 1151 N ALA A 74 5.459 8.688 4.984 1.00 0.00 N ATOM 1152 CA ALA A 74 6.043 7.360 4.988 1.00 0.00 C ATOM 1153 C ALA A 74 7.456 7.386 4.424 1.00 0.00 C ATOM 1154 O ALA A 74 8.312 6.605 4.838 1.00 0.00 O ATOM 1155 CB ALA A 74 5.178 6.413 4.186 1.00 0.00 C ATOM 0 H ALA A 74 4.722 8.821 4.292 1.00 0.00 H new ATOM 0 HA ALA A 74 6.095 7.010 6.019 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.623 5.418 4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.182 6.368 4.627 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.104 6.769 3.159 1.00 0.00 H new ATOM 1161 N SER A 75 7.703 8.297 3.484 1.00 0.00 N ATOM 1162 CA SER A 75 9.025 8.418 2.880 1.00 0.00 C ATOM 1163 C SER A 75 10.069 8.659 3.964 1.00 0.00 C ATOM 1164 O SER A 75 11.048 7.926 4.069 1.00 0.00 O ATOM 1165 CB SER A 75 9.056 9.548 1.849 1.00 0.00 C ATOM 1166 OG SER A 75 10.384 9.819 1.425 1.00 0.00 O ATOM 0 H SER A 75 7.011 8.956 3.128 1.00 0.00 H new ATOM 0 HA SER A 75 9.255 7.486 2.363 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.445 9.276 0.988 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.618 10.449 2.279 1.00 0.00 H new ATOM 0 HG SER A 75 10.375 10.544 0.765 1.00 0.00 H new ATOM 1172 N ALA A 76 9.849 9.687 4.778 1.00 0.00 N ATOM 1173 CA ALA A 76 10.772 10.004 5.866 1.00 0.00 C ATOM 1174 C ALA A 76 11.101 8.742 6.666 1.00 0.00 C ATOM 1175 O ALA A 76 12.239 8.537 7.091 1.00 0.00 O ATOM 1176 CB ALA A 76 10.181 11.072 6.774 1.00 0.00 C ATOM 0 H ALA A 76 9.046 10.312 4.707 1.00 0.00 H new ATOM 0 HA ALA A 76 11.695 10.393 5.436 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.882 11.295 7.578 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.992 11.977 6.196 1.00 0.00 H new ATOM 0 HB3 ALA A 76 9.245 10.711 7.199 1.00 0.00 H new ATOM 1182 N ALA A 77 10.093 7.891 6.845 1.00 0.00 N ATOM 1183 CA ALA A 77 10.262 6.635 7.570 1.00 0.00 C ATOM 1184 C ALA A 77 11.001 5.609 6.711 1.00 0.00 C ATOM 1185 O ALA A 77 11.592 4.658 7.223 1.00 0.00 O ATOM 1186 CB ALA A 77 8.907 6.092 7.993 1.00 0.00 C ATOM 0 H ALA A 77 9.148 8.050 6.496 1.00 0.00 H new ATOM 0 HA ALA A 77 10.860 6.827 8.461 1.00 0.00 H new ATOM 0 HB1 ALA A 77 9.043 5.155 8.533 1.00 0.00 H new ATOM 0 HB2 ALA A 77 8.411 6.815 8.640 1.00 0.00 H new ATOM 0 HB3 ALA A 77 8.294 5.916 7.109 1.00 0.00 H new ATOM 1192 N TYR A 78 10.975 5.830 5.401 1.00 0.00 N ATOM 1193 CA TYR A 78 11.648 4.954 4.451 1.00 0.00 C ATOM 1194 C TYR A 78 13.118 4.818 4.823 1.00 0.00 C ATOM 1195 O TYR A 78 13.641 3.714 4.956 1.00 0.00 O ATOM 1196 CB TYR A 78 11.523 5.526 3.030 1.00 0.00 C ATOM 1197 CG TYR A 78 11.734 4.516 1.916 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.658 3.488 2.040 1.00 0.00 C ATOM 1199 CD2 TYR A 78 11.003 4.597 0.731 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.852 2.573 1.025 1.00 0.00 C ATOM 1201 CE2 TYR A 78 11.193 3.683 -0.290 1.00 0.00 C ATOM 1202 CZ TYR A 78 12.119 2.674 -0.137 1.00 0.00 C ATOM 1203 OH TYR A 78 12.316 1.758 -1.149 1.00 0.00 O ATOM 0 H TYR A 78 10.490 6.617 4.970 1.00 0.00 H new ATOM 0 HA TYR A 78 11.178 3.971 4.482 1.00 0.00 H new ATOM 0 HB2 TYR A 78 10.533 5.969 2.917 1.00 0.00 H new ATOM 0 HB3 TYR A 78 12.248 6.332 2.913 1.00 0.00 H new ATOM 0 HD1 TYR A 78 13.236 3.402 2.948 1.00 0.00 H new ATOM 0 HD2 TYR A 78 10.276 5.387 0.608 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.576 1.780 1.141 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.619 3.760 -1.202 1.00 0.00 H new ATOM 0 HH TYR A 78 11.721 1.967 -1.900 1.00 0.00 H new ATOM 1213 N GLU A 79 13.772 5.959 4.986 1.00 0.00 N ATOM 1214 CA GLU A 79 15.187 6.002 5.334 1.00 0.00 C ATOM 1215 C GLU A 79 15.463 5.375 6.699 1.00 0.00 C ATOM 1216 O GLU A 79 16.323 4.508 6.828 1.00 0.00 O ATOM 1217 CB GLU A 79 15.675 7.447 5.325 1.00 0.00 C ATOM 1218 CG GLU A 79 16.423 7.826 4.060 1.00 0.00 C ATOM 1219 CD GLU A 79 17.386 8.975 4.276 1.00 0.00 C ATOM 1220 OE1 GLU A 79 18.120 8.954 5.287 1.00 0.00 O ATOM 1221 OE2 GLU A 79 17.406 9.898 3.434 1.00 0.00 O ATOM 0 H GLU A 79 13.340 6.877 4.882 1.00 0.00 H new ATOM 0 HA GLU A 79 15.727 5.419 4.588 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.819 8.112 5.445 1.00 0.00 H new ATOM 0 HB3 GLU A 79 16.326 7.608 6.184 1.00 0.00 H new ATOM 0 HG2 GLU A 79 16.973 6.959 3.694 1.00 0.00 H new ATOM 0 HG3 GLU A 79 15.706 8.098 3.286 1.00 0.00 H new ATOM 1228 N SER A 80 14.748 5.839 7.717 1.00 0.00 N ATOM 1229 CA SER A 80 14.941 5.344 9.073 1.00 0.00 C ATOM 1230 C SER A 80 14.725 3.834 9.170 1.00 0.00 C ATOM 1231 O SER A 80 15.517 3.127 9.795 1.00 0.00 O ATOM 1232 CB SER A 80 14.003 6.071 10.038 1.00 0.00 C ATOM 1233 OG SER A 80 14.736 6.784 11.019 1.00 0.00 O ATOM 0 H SER A 80 14.029 6.557 7.628 1.00 0.00 H new ATOM 0 HA SER A 80 15.976 5.546 9.349 1.00 0.00 H new ATOM 0 HB2 SER A 80 13.367 6.760 9.482 1.00 0.00 H new ATOM 0 HB3 SER A 80 13.345 5.350 10.523 1.00 0.00 H new ATOM 0 HG SER A 80 14.115 7.242 11.623 1.00 0.00 H new ATOM 1239 N PHE A 81 13.652 3.344 8.563 1.00 0.00 N ATOM 1240 CA PHE A 81 13.345 1.920 8.605 1.00 0.00 C ATOM 1241 C PHE A 81 14.328 1.109 7.768 1.00 0.00 C ATOM 1242 O PHE A 81 14.872 0.109 8.235 1.00 0.00 O ATOM 1243 CB PHE A 81 11.914 1.667 8.133 1.00 0.00 C ATOM 1244 CG PHE A 81 10.921 1.678 9.257 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.650 2.848 9.947 1.00 0.00 C ATOM 1246 CD2 PHE A 81 10.268 0.516 9.631 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.745 2.860 10.991 1.00 0.00 C ATOM 1248 CE2 PHE A 81 9.360 0.520 10.673 1.00 0.00 C ATOM 1249 CZ PHE A 81 9.099 1.694 11.355 1.00 0.00 C ATOM 0 H PHE A 81 12.983 3.908 8.039 1.00 0.00 H new ATOM 0 HA PHE A 81 13.440 1.593 9.641 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.637 2.427 7.402 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.869 0.704 7.624 1.00 0.00 H new ATOM 0 HD1 PHE A 81 11.152 3.762 9.666 1.00 0.00 H new ATOM 0 HD2 PHE A 81 10.470 -0.404 9.103 1.00 0.00 H new ATOM 0 HE1 PHE A 81 9.543 3.779 11.521 1.00 0.00 H new ATOM 0 HE2 PHE A 81 8.855 -0.392 10.954 1.00 0.00 H new ATOM 0 HZ PHE A 81 8.391 1.700 12.171 1.00 0.00 H new ATOM 1259 N LYS A 82 14.552 1.535 6.533 1.00 0.00 N ATOM 1260 CA LYS A 82 15.470 0.832 5.646 1.00 0.00 C ATOM 1261 C LYS A 82 16.891 0.844 6.200 1.00 0.00 C ATOM 1262 O LYS A 82 17.627 -0.134 6.065 1.00 0.00 O ATOM 1263 CB LYS A 82 15.454 1.459 4.256 1.00 0.00 C ATOM 1264 CG LYS A 82 14.493 0.773 3.306 1.00 0.00 C ATOM 1265 CD LYS A 82 15.215 0.253 2.073 1.00 0.00 C ATOM 1266 CE LYS A 82 16.105 -0.930 2.410 1.00 0.00 C ATOM 1267 NZ LYS A 82 17.474 -0.774 1.850 1.00 0.00 N ATOM 0 H LYS A 82 14.113 2.360 6.123 1.00 0.00 H new ATOM 0 HA LYS A 82 15.136 -0.203 5.577 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.182 2.511 4.342 1.00 0.00 H new ATOM 0 HB3 LYS A 82 16.459 1.423 3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 82 14.000 -0.054 3.818 1.00 0.00 H new ATOM 0 HG3 LYS A 82 13.713 1.473 3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 82 14.485 -0.042 1.319 1.00 0.00 H new ATOM 0 HD3 LYS A 82 15.817 1.051 1.638 1.00 0.00 H new ATOM 0 HE2 LYS A 82 16.167 -1.041 3.493 1.00 0.00 H new ATOM 0 HE3 LYS A 82 15.656 -1.844 2.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 18.049 -1.603 2.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 17.418 -0.694 0.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 17.913 0.084 2.240 1.00 0.00 H new