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 36 THR OG1 : rot 180:sc= -0.35 USER MOD Set 1.2: A 38 ASN : amide:sc= -0.0481 X(o=-0.56,f=-1) USER MOD Set 1.3: A 82 LYS NZ :NH3+ -133:sc= -0.157 (180deg=-0.442) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 27 GLN : amide:sc= -0.0381 X(o=-0.038,f=-0.35) USER MOD Single : A 29 TYR OH : rot 180:sc= -1.03 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot -74:sc= 1.17 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -177:sc=8.04e-05 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 116:sc= -3.51! USER MOD Single : A 48 MET CE :methyl 142:sc= -3.62 (180deg=-4.95!) USER MOD Single : A 55 GLN :FLIP amide:sc= -1.27 F(o=-2.8!,f=-1.3) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 70 HIS : no HD1:sc= -0.301 X(o=-0.3,f=0) 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 -73:sc= -0.792 USER MOD Single : A 78 TYR OH : rot 180:sc= -0.0126 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.536 -7.021 -9.828 1.00 0.00 N ATOM 292 CA GLN A 20 -9.447 -5.589 -10.084 1.00 0.00 C ATOM 293 C GLN A 20 -8.944 -4.854 -8.847 1.00 0.00 C ATOM 294 O GLN A 20 -8.262 -3.834 -8.950 1.00 0.00 O ATOM 295 CB GLN A 20 -10.812 -5.040 -10.502 1.00 0.00 C ATOM 296 CG GLN A 20 -11.278 -5.534 -11.862 1.00 0.00 C ATOM 297 CD GLN A 20 -12.325 -4.630 -12.484 1.00 0.00 C ATOM 298 OE1 GLN A 20 -12.033 -3.501 -12.876 1.00 0.00 O ATOM 299 NE2 GLN A 20 -13.555 -5.125 -12.577 1.00 0.00 N ATOM 0 HA GLN A 20 -8.738 -5.428 -10.896 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.551 -5.318 -9.751 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.767 -3.951 -10.517 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.421 -5.605 -12.532 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.686 -6.539 -11.759 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.753 -6.067 -12.239 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -14.301 -4.563 -12.986 1.00 0.00 H new ATOM 308 N ARG A 21 -9.284 -5.386 -7.677 1.00 0.00 N ATOM 309 CA ARG A 21 -8.870 -4.795 -6.409 1.00 0.00 C ATOM 310 C ARG A 21 -7.355 -4.864 -6.242 1.00 0.00 C ATOM 311 O ARG A 21 -6.671 -3.842 -6.233 1.00 0.00 O ATOM 312 CB ARG A 21 -9.551 -5.513 -5.247 1.00 0.00 C ATOM 313 CG ARG A 21 -9.638 -4.668 -3.991 1.00 0.00 C ATOM 314 CD ARG A 21 -9.009 -5.363 -2.795 1.00 0.00 C ATOM 315 NE ARG A 21 -7.620 -4.954 -2.589 1.00 0.00 N ATOM 316 CZ ARG A 21 -6.752 -5.633 -1.843 1.00 0.00 C ATOM 317 NH1 ARG A 21 -7.125 -6.752 -1.236 1.00 0.00 N ATOM 318 NH2 ARG A 21 -5.508 -5.195 -1.707 1.00 0.00 N ATOM 0 H ARG A 21 -9.848 -6.230 -7.581 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.169 -3.747 -6.411 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.556 -5.808 -5.549 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.004 -6.429 -5.024 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.139 -3.714 -4.160 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.683 -4.447 -3.774 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.589 -5.139 -1.900 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.051 -6.442 -2.940 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.298 -4.099 -3.043 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.080 -7.095 -1.340 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.457 -7.270 -0.665 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.216 -4.337 -2.174 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.843 -5.716 -1.135 1.00 0.00 H new ATOM 332 N GLN A 22 -6.841 -6.083 -6.105 1.00 0.00 N ATOM 333 CA GLN A 22 -5.410 -6.300 -5.932 1.00 0.00 C ATOM 334 C GLN A 22 -4.614 -5.784 -7.129 1.00 0.00 C ATOM 335 O GLN A 22 -3.409 -5.555 -7.028 1.00 0.00 O ATOM 336 CB GLN A 22 -5.129 -7.788 -5.721 1.00 0.00 C ATOM 337 CG GLN A 22 -5.871 -8.382 -4.535 1.00 0.00 C ATOM 338 CD GLN A 22 -4.960 -8.656 -3.354 1.00 0.00 C ATOM 339 OE1 GLN A 22 -4.106 -7.837 -3.012 1.00 0.00 O ATOM 340 NE2 GLN A 22 -5.137 -9.812 -2.725 1.00 0.00 N ATOM 0 H GLN A 22 -7.397 -6.938 -6.111 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.092 -5.740 -5.053 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.406 -8.334 -6.623 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.058 -7.931 -5.578 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.663 -7.699 -4.227 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.352 -9.311 -4.841 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.857 -10.461 -3.043 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.553 -10.051 -1.924 1.00 0.00 H new ATOM 349 N ALA A 23 -5.287 -5.606 -8.263 1.00 0.00 N ATOM 350 CA ALA A 23 -4.629 -5.121 -9.471 1.00 0.00 C ATOM 351 C ALA A 23 -4.045 -3.731 -9.260 1.00 0.00 C ATOM 352 O ALA A 23 -2.833 -3.567 -9.127 1.00 0.00 O ATOM 353 CB ALA A 23 -5.606 -5.107 -10.638 1.00 0.00 C ATOM 0 H ALA A 23 -6.285 -5.790 -8.370 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.810 -5.802 -9.702 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.100 -4.743 -11.532 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.975 -6.117 -10.816 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.444 -4.451 -10.403 1.00 0.00 H new ATOM 359 N LEU A 24 -4.919 -2.731 -9.231 1.00 0.00 N ATOM 360 CA LEU A 24 -4.489 -1.355 -9.038 1.00 0.00 C ATOM 361 C LEU A 24 -3.836 -1.183 -7.671 1.00 0.00 C ATOM 362 O LEU A 24 -2.924 -0.376 -7.508 1.00 0.00 O ATOM 363 CB LEU A 24 -5.668 -0.392 -9.185 1.00 0.00 C ATOM 364 CG LEU A 24 -5.734 0.354 -10.518 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.423 1.081 -10.787 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.062 -0.606 -11.651 1.00 0.00 C ATOM 0 H LEU A 24 -5.926 -2.849 -9.339 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.754 -1.120 -9.807 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.594 -0.953 -9.054 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.622 0.340 -8.379 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.530 1.096 -10.460 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.487 1.607 -11.740 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.234 1.799 -9.989 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.608 0.359 -10.826 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.105 -0.057 -12.592 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.290 -1.373 -11.713 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.027 -1.077 -11.461 1.00 0.00 H new ATOM 378 N GLY A 25 -4.301 -1.947 -6.688 1.00 0.00 N ATOM 379 CA GLY A 25 -3.731 -1.846 -5.358 1.00 0.00 C ATOM 380 C GLY A 25 -2.255 -2.186 -5.360 1.00 0.00 C ATOM 381 O GLY A 25 -1.461 -1.583 -4.631 1.00 0.00 O ATOM 0 H GLY A 25 -5.054 -2.627 -6.787 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.872 -0.835 -4.976 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.260 -2.518 -4.682 1.00 0.00 H new ATOM 385 N GLU A 26 -1.878 -3.137 -6.207 1.00 0.00 N ATOM 386 CA GLU A 26 -0.487 -3.533 -6.324 1.00 0.00 C ATOM 387 C GLU A 26 0.343 -2.351 -6.809 1.00 0.00 C ATOM 388 O GLU A 26 1.508 -2.201 -6.441 1.00 0.00 O ATOM 389 CB GLU A 26 -0.349 -4.717 -7.286 1.00 0.00 C ATOM 390 CG GLU A 26 0.312 -5.935 -6.659 1.00 0.00 C ATOM 391 CD GLU A 26 1.439 -6.490 -7.508 1.00 0.00 C ATOM 392 OE1 GLU A 26 1.269 -6.566 -8.743 1.00 0.00 O ATOM 393 OE2 GLU A 26 2.490 -6.849 -6.937 1.00 0.00 O ATOM 0 H GLU A 26 -2.517 -3.644 -6.819 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.121 -3.845 -5.346 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.338 -4.997 -7.649 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.232 -4.404 -8.153 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.701 -5.667 -5.676 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.438 -6.711 -6.505 1.00 0.00 H new ATOM 400 N GLN A 27 -0.276 -1.503 -7.630 1.00 0.00 N ATOM 401 CA GLN A 27 0.393 -0.319 -8.156 1.00 0.00 C ATOM 402 C GLN A 27 0.836 0.587 -7.015 1.00 0.00 C ATOM 403 O GLN A 27 1.828 1.306 -7.131 1.00 0.00 O ATOM 404 CB GLN A 27 -0.525 0.435 -9.116 1.00 0.00 C ATOM 405 CG GLN A 27 -0.349 0.024 -10.567 1.00 0.00 C ATOM 406 CD GLN A 27 0.204 1.140 -11.429 1.00 0.00 C ATOM 407 OE1 GLN A 27 1.059 1.911 -10.994 1.00 0.00 O ATOM 408 NE2 GLN A 27 -0.285 1.231 -12.659 1.00 0.00 N ATOM 0 H GLN A 27 -1.240 -1.616 -7.944 1.00 0.00 H new ATOM 0 HA GLN A 27 1.277 -0.637 -8.709 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.561 0.268 -8.822 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.335 1.504 -9.024 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.321 -0.835 -10.618 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.310 -0.297 -10.968 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.993 0.569 -12.977 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.047 1.963 -13.287 1.00 0.00 H new ATOM 417 N LEU A 28 0.111 0.527 -5.900 1.00 0.00 N ATOM 418 CA LEU A 28 0.457 1.323 -4.731 1.00 0.00 C ATOM 419 C LEU A 28 1.829 0.906 -4.222 1.00 0.00 C ATOM 420 O LEU A 28 2.659 1.742 -3.862 1.00 0.00 O ATOM 421 CB LEU A 28 -0.591 1.147 -3.625 1.00 0.00 C ATOM 422 CG LEU A 28 -0.561 2.214 -2.525 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.249 3.480 -2.998 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.212 1.699 -1.246 1.00 0.00 C ATOM 0 H LEU A 28 -0.714 -0.061 -5.784 1.00 0.00 H new ATOM 0 HA LEU A 28 0.479 2.375 -5.015 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.581 1.145 -4.081 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.450 0.169 -3.165 1.00 0.00 H new ATOM 0 HG LEU A 28 0.481 2.444 -2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.219 4.228 -2.206 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.737 3.865 -3.880 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.286 3.258 -3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.177 2.476 -0.482 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.250 1.434 -1.447 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.675 0.819 -0.893 1.00 0.00 H new ATOM 436 N TYR A 29 2.060 -0.406 -4.204 1.00 0.00 N ATOM 437 CA TYR A 29 3.332 -0.959 -3.749 1.00 0.00 C ATOM 438 C TYR A 29 4.457 -0.639 -4.739 1.00 0.00 C ATOM 439 O TYR A 29 5.551 -0.246 -4.339 1.00 0.00 O ATOM 440 CB TYR A 29 3.207 -2.476 -3.553 1.00 0.00 C ATOM 441 CG TYR A 29 4.524 -3.191 -3.324 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.296 -2.934 -2.196 1.00 0.00 C ATOM 443 CD2 TYR A 29 4.992 -4.128 -4.237 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.497 -3.590 -1.987 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.189 -4.788 -4.033 1.00 0.00 C ATOM 446 CZ TYR A 29 6.938 -4.514 -2.909 1.00 0.00 C ATOM 447 OH TYR A 29 8.130 -5.170 -2.702 1.00 0.00 O ATOM 0 H TYR A 29 1.380 -1.106 -4.500 1.00 0.00 H new ATOM 0 HA TYR A 29 3.584 -0.498 -2.794 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.552 -2.667 -2.703 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.723 -2.904 -4.431 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.953 -2.211 -1.471 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.411 -4.344 -5.121 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.085 -3.379 -1.106 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.536 -5.516 -4.752 1.00 0.00 H new ATOM 0 HH TYR A 29 8.296 -5.789 -3.444 1.00 0.00 H new ATOM 457 N LYS A 30 4.185 -0.806 -6.031 1.00 0.00 N ATOM 458 CA LYS A 30 5.187 -0.531 -7.060 1.00 0.00 C ATOM 459 C LYS A 30 5.602 0.939 -7.044 1.00 0.00 C ATOM 460 O LYS A 30 6.762 1.268 -7.293 1.00 0.00 O ATOM 461 CB LYS A 30 4.652 -0.899 -8.447 1.00 0.00 C ATOM 462 CG LYS A 30 4.096 -2.313 -8.537 1.00 0.00 C ATOM 463 CD LYS A 30 2.788 -2.346 -9.310 1.00 0.00 C ATOM 464 CE LYS A 30 2.639 -3.615 -10.130 1.00 0.00 C ATOM 465 NZ LYS A 30 1.647 -3.447 -11.230 1.00 0.00 N ATOM 0 H LYS A 30 3.286 -1.128 -6.390 1.00 0.00 H new ATOM 0 HA LYS A 30 6.062 -1.143 -6.840 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.869 -0.193 -8.723 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.454 -0.787 -9.177 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.824 -2.962 -9.023 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.937 -2.708 -7.533 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.954 -2.266 -8.613 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.736 -1.480 -9.970 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.606 -3.892 -10.551 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.328 -4.433 -9.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.572 -4.334 -11.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.719 -3.207 -10.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.957 -2.683 -11.863 1.00 0.00 H new ATOM 479 N LYS A 31 4.649 1.818 -6.758 1.00 0.00 N ATOM 480 CA LYS A 31 4.918 3.251 -6.721 1.00 0.00 C ATOM 481 C LYS A 31 5.952 3.589 -5.649 1.00 0.00 C ATOM 482 O LYS A 31 6.805 4.454 -5.847 1.00 0.00 O ATOM 483 CB LYS A 31 3.625 4.025 -6.465 1.00 0.00 C ATOM 484 CG LYS A 31 3.611 5.409 -7.089 1.00 0.00 C ATOM 485 CD LYS A 31 2.874 5.409 -8.418 1.00 0.00 C ATOM 486 CE LYS A 31 3.105 6.700 -9.187 1.00 0.00 C ATOM 487 NZ LYS A 31 4.151 6.543 -10.235 1.00 0.00 N ATOM 0 H LYS A 31 3.684 1.564 -6.548 1.00 0.00 H new ATOM 0 HA LYS A 31 5.323 3.543 -7.690 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.785 3.451 -6.855 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.475 4.119 -5.390 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.134 6.113 -6.407 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.634 5.753 -7.238 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.207 4.563 -9.019 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.807 5.276 -8.243 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.171 7.018 -9.651 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.401 7.487 -8.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.278 7.445 -10.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.049 6.264 -9.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.857 5.810 -10.911 1.00 0.00 H new ATOM 501 N VAL A 32 5.883 2.889 -4.524 1.00 0.00 N ATOM 502 CA VAL A 32 6.827 3.103 -3.436 1.00 0.00 C ATOM 503 C VAL A 32 8.129 2.365 -3.706 1.00 0.00 C ATOM 504 O VAL A 32 9.213 2.887 -3.446 1.00 0.00 O ATOM 505 CB VAL A 32 6.244 2.663 -2.084 1.00 0.00 C ATOM 506 CG1 VAL A 32 5.051 3.530 -1.706 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.852 1.198 -2.111 1.00 0.00 C ATOM 0 H VAL A 32 5.184 2.169 -4.342 1.00 0.00 H new ATOM 0 HA VAL A 32 7.027 4.173 -3.384 1.00 0.00 H new ATOM 0 HB VAL A 32 7.017 2.791 -1.326 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.653 3.202 -0.746 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.366 4.571 -1.632 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.278 3.439 -2.469 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.442 0.913 -1.142 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.101 1.037 -2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.731 0.590 -2.326 1.00 0.00 H new ATOM 517 N SER A 33 8.022 1.153 -4.246 1.00 0.00 N ATOM 518 CA SER A 33 9.196 0.355 -4.569 1.00 0.00 C ATOM 519 C SER A 33 9.883 0.870 -5.834 1.00 0.00 C ATOM 520 O SER A 33 10.814 0.244 -6.340 1.00 0.00 O ATOM 521 CB SER A 33 8.807 -1.116 -4.743 1.00 0.00 C ATOM 522 OG SER A 33 9.765 -1.971 -4.143 1.00 0.00 O ATOM 0 H SER A 33 7.133 0.705 -4.468 1.00 0.00 H new ATOM 0 HA SER A 33 9.900 0.442 -3.741 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.828 -1.292 -4.297 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.720 -1.350 -5.804 1.00 0.00 H new ATOM 0 HG SER A 33 10.576 -1.991 -4.693 1.00 0.00 H new ATOM 528 N ALA A 34 9.424 2.017 -6.343 1.00 0.00 N ATOM 529 CA ALA A 34 10.003 2.609 -7.543 1.00 0.00 C ATOM 530 C ALA A 34 11.462 3.007 -7.324 1.00 0.00 C ATOM 531 O ALA A 34 12.134 3.455 -8.253 1.00 0.00 O ATOM 532 CB ALA A 34 9.184 3.814 -7.983 1.00 0.00 C ATOM 0 H ALA A 34 8.654 2.550 -5.940 1.00 0.00 H new ATOM 0 HA ALA A 34 9.980 1.857 -8.331 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.627 4.247 -8.880 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.162 3.501 -8.198 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.176 4.559 -7.187 1.00 0.00 H new ATOM 538 N LYS A 35 11.952 2.841 -6.097 1.00 0.00 N ATOM 539 CA LYS A 35 13.331 3.184 -5.774 1.00 0.00 C ATOM 540 C LYS A 35 14.192 1.927 -5.663 1.00 0.00 C ATOM 541 O LYS A 35 15.419 1.996 -5.751 1.00 0.00 O ATOM 542 CB LYS A 35 13.384 3.966 -4.461 1.00 0.00 C ATOM 543 CG LYS A 35 14.784 4.419 -4.080 1.00 0.00 C ATOM 544 CD LYS A 35 15.339 3.610 -2.918 1.00 0.00 C ATOM 545 CE LYS A 35 16.093 4.491 -1.934 1.00 0.00 C ATOM 546 NZ LYS A 35 17.475 3.994 -1.691 1.00 0.00 N ATOM 0 H LYS A 35 11.414 2.472 -5.313 1.00 0.00 H new ATOM 0 HA LYS A 35 13.726 3.804 -6.579 1.00 0.00 H new ATOM 0 HB2 LYS A 35 12.738 4.840 -4.542 1.00 0.00 H new ATOM 0 HB3 LYS A 35 12.982 3.345 -3.661 1.00 0.00 H new ATOM 0 HG2 LYS A 35 15.445 4.321 -4.941 1.00 0.00 H new ATOM 0 HG3 LYS A 35 14.765 5.475 -3.812 1.00 0.00 H new ATOM 0 HD2 LYS A 35 14.522 3.104 -2.403 1.00 0.00 H new ATOM 0 HD3 LYS A 35 16.005 2.835 -3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 35 16.136 5.510 -2.318 1.00 0.00 H new ATOM 0 HE3 LYS A 35 15.549 4.529 -0.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 17.956 4.621 -1.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 17.434 3.031 -1.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 18.002 3.982 -2.587 1.00 0.00 H new ATOM 560 N THR A 36 13.544 0.778 -5.480 1.00 0.00 N ATOM 561 CA THR A 36 14.251 -0.495 -5.370 1.00 0.00 C ATOM 562 C THR A 36 13.268 -1.640 -5.140 1.00 0.00 C ATOM 563 O THR A 36 12.100 -1.414 -4.826 1.00 0.00 O ATOM 564 CB THR A 36 15.275 -0.448 -4.234 1.00 0.00 C ATOM 565 OG1 THR A 36 15.892 -1.711 -4.064 1.00 0.00 O ATOM 566 CG2 THR A 36 14.676 -0.048 -2.904 1.00 0.00 C ATOM 0 H THR A 36 12.530 0.703 -5.405 1.00 0.00 H new ATOM 0 HA THR A 36 14.777 -0.670 -6.308 1.00 0.00 H new ATOM 0 HB THR A 36 16.000 0.310 -4.530 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.544 -1.661 -3.334 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.456 -0.035 -2.143 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.234 0.945 -2.988 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.906 -0.766 -2.621 1.00 0.00 H new ATOM 574 N SER A 37 13.750 -2.868 -5.301 1.00 0.00 N ATOM 575 CA SER A 37 12.915 -4.052 -5.114 1.00 0.00 C ATOM 576 C SER A 37 12.951 -4.534 -3.664 1.00 0.00 C ATOM 577 O SER A 37 12.920 -5.734 -3.396 1.00 0.00 O ATOM 578 CB SER A 37 13.376 -5.171 -6.051 1.00 0.00 C ATOM 579 OG SER A 37 12.526 -5.273 -7.179 1.00 0.00 O ATOM 0 H SER A 37 14.715 -3.071 -5.561 1.00 0.00 H new ATOM 0 HA SER A 37 11.887 -3.781 -5.353 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.398 -4.978 -6.378 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.387 -6.119 -5.513 1.00 0.00 H new ATOM 0 HG SER A 37 12.842 -5.994 -7.763 1.00 0.00 H new ATOM 585 N ASN A 38 12.996 -3.587 -2.734 1.00 0.00 N ATOM 586 CA ASN A 38 13.010 -3.915 -1.314 1.00 0.00 C ATOM 587 C ASN A 38 11.605 -4.249 -0.819 1.00 0.00 C ATOM 588 O ASN A 38 10.778 -3.358 -0.629 1.00 0.00 O ATOM 589 CB ASN A 38 13.599 -2.769 -0.497 1.00 0.00 C ATOM 590 CG ASN A 38 15.006 -3.062 -0.021 1.00 0.00 C ATOM 591 OD1 ASN A 38 15.277 -3.068 1.181 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.912 -3.304 -0.959 1.00 0.00 N ATOM 0 H ASN A 38 13.023 -2.588 -2.937 1.00 0.00 H new ATOM 0 HA ASN A 38 13.641 -4.794 -1.181 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.604 -1.861 -1.101 1.00 0.00 H new ATOM 0 HB3 ASN A 38 12.960 -2.575 0.365 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.877 -3.505 -0.696 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.644 -3.289 -1.943 1.00 0.00 H new ATOM 599 N GLU A 39 11.342 -5.533 -0.613 1.00 0.00 N ATOM 600 CA GLU A 39 10.034 -5.976 -0.140 1.00 0.00 C ATOM 601 C GLU A 39 9.754 -5.458 1.267 1.00 0.00 C ATOM 602 O GLU A 39 8.599 -5.289 1.657 1.00 0.00 O ATOM 603 CB GLU A 39 9.954 -7.502 -0.156 1.00 0.00 C ATOM 604 CG GLU A 39 9.538 -8.072 -1.502 1.00 0.00 C ATOM 605 CD GLU A 39 10.597 -8.971 -2.106 1.00 0.00 C ATOM 606 OE1 GLU A 39 11.794 -8.755 -1.818 1.00 0.00 O ATOM 607 OE2 GLU A 39 10.232 -9.892 -2.866 1.00 0.00 O ATOM 0 H GLU A 39 12.014 -6.285 -0.765 1.00 0.00 H new ATOM 0 HA GLU A 39 9.279 -5.569 -0.813 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.926 -7.912 0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.244 -7.829 0.604 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.613 -8.636 -1.383 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.327 -7.253 -2.190 1.00 0.00 H new ATOM 614 N GLU A 40 10.816 -5.202 2.023 1.00 0.00 N ATOM 615 CA GLU A 40 10.677 -4.699 3.384 1.00 0.00 C ATOM 616 C GLU A 40 10.499 -3.187 3.381 1.00 0.00 C ATOM 617 O GLU A 40 9.906 -2.623 4.294 1.00 0.00 O ATOM 618 CB GLU A 40 11.897 -5.080 4.222 1.00 0.00 C ATOM 619 CG GLU A 40 12.061 -6.579 4.397 1.00 0.00 C ATOM 620 CD GLU A 40 13.110 -6.934 5.431 1.00 0.00 C ATOM 621 OE1 GLU A 40 13.032 -6.407 6.561 1.00 0.00 O ATOM 622 OE2 GLU A 40 14.008 -7.741 5.112 1.00 0.00 O ATOM 0 H GLU A 40 11.780 -5.334 1.717 1.00 0.00 H new ATOM 0 HA GLU A 40 9.791 -5.154 3.826 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.793 -4.676 3.751 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.815 -4.613 5.204 1.00 0.00 H new ATOM 0 HG2 GLU A 40 11.105 -7.013 4.691 1.00 0.00 H new ATOM 0 HG3 GLU A 40 12.334 -7.025 3.440 1.00 0.00 H new ATOM 629 N ALA A 41 11.021 -2.542 2.345 1.00 0.00 N ATOM 630 CA ALA A 41 10.926 -1.096 2.207 1.00 0.00 C ATOM 631 C ALA A 41 9.562 -0.672 1.684 1.00 0.00 C ATOM 632 O ALA A 41 8.734 -0.138 2.422 1.00 0.00 O ATOM 633 CB ALA A 41 12.000 -0.602 1.263 1.00 0.00 C ATOM 0 H ALA A 41 11.518 -3.003 1.583 1.00 0.00 H new ATOM 0 HA ALA A 41 11.064 -0.657 3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.926 0.481 1.162 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.981 -0.863 1.660 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.868 -1.067 0.286 1.00 0.00 H new ATOM 639 N ALA A 42 9.346 -0.907 0.395 1.00 0.00 N ATOM 640 CA ALA A 42 8.099 -0.550 -0.261 1.00 0.00 C ATOM 641 C ALA A 42 6.903 -1.138 0.471 1.00 0.00 C ATOM 642 O ALA A 42 5.878 -0.477 0.636 1.00 0.00 O ATOM 643 CB ALA A 42 8.121 -1.015 -1.706 1.00 0.00 C ATOM 0 H ALA A 42 10.029 -1.349 -0.221 1.00 0.00 H new ATOM 0 HA ALA A 42 8.000 0.535 -0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.183 -0.743 -2.190 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.950 -0.539 -2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.246 -2.097 -1.738 1.00 0.00 H new ATOM 649 N GLY A 43 7.043 -2.376 0.925 1.00 0.00 N ATOM 650 CA GLY A 43 5.965 -3.018 1.646 1.00 0.00 C ATOM 651 C GLY A 43 5.696 -2.336 2.969 1.00 0.00 C ATOM 652 O GLY A 43 4.580 -2.382 3.485 1.00 0.00 O ATOM 0 H GLY A 43 7.881 -2.945 0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.060 -3.003 1.038 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.215 -4.065 1.820 1.00 0.00 H new ATOM 656 N LYS A 44 6.725 -1.695 3.513 1.00 0.00 N ATOM 657 CA LYS A 44 6.600 -0.993 4.781 1.00 0.00 C ATOM 658 C LYS A 44 5.782 0.278 4.615 1.00 0.00 C ATOM 659 O LYS A 44 4.689 0.405 5.168 1.00 0.00 O ATOM 660 CB LYS A 44 7.981 -0.643 5.332 1.00 0.00 C ATOM 661 CG LYS A 44 8.078 -0.758 6.842 1.00 0.00 C ATOM 662 CD LYS A 44 7.291 0.342 7.536 1.00 0.00 C ATOM 663 CE LYS A 44 6.237 -0.230 8.470 1.00 0.00 C ATOM 664 NZ LYS A 44 5.832 0.747 9.518 1.00 0.00 N ATOM 0 H LYS A 44 7.654 -1.648 3.094 1.00 0.00 H new ATOM 0 HA LYS A 44 6.089 -1.652 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.722 -1.300 4.877 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.234 0.375 5.036 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.702 -1.731 7.159 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.124 -0.706 7.146 1.00 0.00 H new ATOM 0 HD2 LYS A 44 7.973 0.977 8.101 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.812 0.974 6.789 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.362 -0.525 7.892 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.624 -1.132 8.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.150 0.301 10.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.671 1.048 10.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.392 1.575 9.069 1.00 0.00 H new ATOM 678 N ILE A 45 6.323 1.220 3.853 1.00 0.00 N ATOM 679 CA ILE A 45 5.645 2.483 3.625 1.00 0.00 C ATOM 680 C ILE A 45 4.283 2.270 2.977 1.00 0.00 C ATOM 681 O ILE A 45 3.342 3.018 3.240 1.00 0.00 O ATOM 682 CB ILE A 45 6.495 3.444 2.774 1.00 0.00 C ATOM 683 CG1 ILE A 45 6.941 2.796 1.469 1.00 0.00 C ATOM 684 CG2 ILE A 45 7.706 3.908 3.566 1.00 0.00 C ATOM 685 CD1 ILE A 45 7.766 3.734 0.614 1.00 0.00 C ATOM 0 H ILE A 45 7.225 1.131 3.386 1.00 0.00 H new ATOM 0 HA ILE A 45 5.496 2.942 4.602 1.00 0.00 H new ATOM 0 HB ILE A 45 5.874 4.304 2.523 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.524 1.902 1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.064 2.473 0.908 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.301 4.587 2.956 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.375 4.425 4.467 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.311 3.045 3.844 1.00 0.00 H new ATOM 0 HD11 ILE A 45 8.060 3.226 -0.304 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.175 4.616 0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.658 4.036 1.162 1.00 0.00 H new ATOM 697 N THR A 46 4.166 1.231 2.153 1.00 0.00 N ATOM 698 CA THR A 46 2.894 0.925 1.510 1.00 0.00 C ATOM 699 C THR A 46 1.845 0.617 2.571 1.00 0.00 C ATOM 700 O THR A 46 0.663 0.911 2.395 1.00 0.00 O ATOM 701 CB THR A 46 3.036 -0.258 0.546 1.00 0.00 C ATOM 702 OG1 THR A 46 3.828 0.099 -0.569 1.00 0.00 O ATOM 703 CG2 THR A 46 1.712 -0.765 0.011 1.00 0.00 C ATOM 0 H THR A 46 4.928 0.595 1.918 1.00 0.00 H new ATOM 0 HA THR A 46 2.579 1.794 0.932 1.00 0.00 H new ATOM 0 HB THR A 46 3.502 -1.049 1.134 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.645 -0.443 -0.577 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.889 -1.602 -0.664 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.086 -1.094 0.841 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.207 0.036 -0.529 1.00 0.00 H new ATOM 711 N GLY A 47 2.292 0.034 3.683 1.00 0.00 N ATOM 712 CA GLY A 47 1.381 -0.291 4.762 1.00 0.00 C ATOM 713 C GLY A 47 0.735 0.953 5.332 1.00 0.00 C ATOM 714 O GLY A 47 -0.422 0.927 5.749 1.00 0.00 O ATOM 0 H GLY A 47 3.266 -0.217 3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.609 -0.969 4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.920 -0.816 5.550 1.00 0.00 H new ATOM 718 N MET A 48 1.481 2.055 5.327 1.00 0.00 N ATOM 719 CA MET A 48 0.961 3.323 5.822 1.00 0.00 C ATOM 720 C MET A 48 -0.090 3.847 4.854 1.00 0.00 C ATOM 721 O MET A 48 -1.186 4.235 5.257 1.00 0.00 O ATOM 722 CB MET A 48 2.087 4.343 5.987 1.00 0.00 C ATOM 723 CG MET A 48 2.892 4.153 7.262 1.00 0.00 C ATOM 724 SD MET A 48 4.373 3.158 7.005 1.00 0.00 S ATOM 725 CE MET A 48 5.623 4.436 6.915 1.00 0.00 C ATOM 0 H MET A 48 2.442 2.094 4.987 1.00 0.00 H new ATOM 0 HA MET A 48 0.507 3.163 6.800 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.757 4.275 5.130 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.662 5.347 5.981 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.178 5.128 7.656 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.265 3.677 8.016 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.530 4.093 7.413 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.843 4.656 5.871 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.258 5.338 7.407 1.00 0.00 H new ATOM 735 N ILE A 49 0.246 3.826 3.563 1.00 0.00 N ATOM 736 CA ILE A 49 -0.675 4.268 2.523 1.00 0.00 C ATOM 737 C ILE A 49 -1.761 3.213 2.289 1.00 0.00 C ATOM 738 O ILE A 49 -2.643 3.384 1.450 1.00 0.00 O ATOM 739 CB ILE A 49 0.068 4.546 1.198 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.308 5.405 1.453 1.00 0.00 C ATOM 741 CG2 ILE A 49 -0.851 5.229 0.194 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.592 4.771 0.964 1.00 0.00 C ATOM 0 H ILE A 49 1.150 3.507 3.216 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.136 5.195 2.863 1.00 0.00 H new ATOM 0 HB ILE A 49 0.383 3.591 0.778 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.179 6.370 0.963 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.392 5.599 2.522 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.305 5.415 -0.731 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.707 4.586 -0.012 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.200 6.176 0.606 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.430 5.435 1.177 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.744 3.819 1.473 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.528 4.602 -0.111 1.00 0.00 H new ATOM 754 N LEU A 50 -1.703 2.128 3.060 1.00 0.00 N ATOM 755 CA LEU A 50 -2.688 1.059 2.956 1.00 0.00 C ATOM 756 C LEU A 50 -4.009 1.473 3.610 1.00 0.00 C ATOM 757 O LEU A 50 -4.903 0.649 3.797 1.00 0.00 O ATOM 758 CB LEU A 50 -2.153 -0.218 3.609 1.00 0.00 C ATOM 759 CG LEU A 50 -2.186 -1.461 2.718 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.589 -1.697 2.181 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.190 -1.325 1.575 1.00 0.00 C ATOM 0 H LEU A 50 -0.982 1.968 3.764 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.874 0.865 1.900 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.125 -0.043 3.925 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.734 -0.419 4.509 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.901 -2.324 3.320 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.592 -2.585 1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.278 -1.841 3.013 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.904 -0.834 1.595 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.227 -2.218 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.443 -0.452 0.974 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.185 -1.207 1.980 1.00 0.00 H new ATOM 773 N ASP A 51 -4.130 2.761 3.944 1.00 0.00 N ATOM 774 CA ASP A 51 -5.340 3.284 4.559 1.00 0.00 C ATOM 775 C ASP A 51 -6.403 3.549 3.499 1.00 0.00 C ATOM 776 O ASP A 51 -7.599 3.544 3.793 1.00 0.00 O ATOM 777 CB ASP A 51 -5.032 4.572 5.326 1.00 0.00 C ATOM 778 CG ASP A 51 -6.247 5.123 6.047 1.00 0.00 C ATOM 779 OD1 ASP A 51 -6.701 4.483 7.019 1.00 0.00 O ATOM 780 OD2 ASP A 51 -6.744 6.194 5.641 1.00 0.00 O ATOM 0 H ASP A 51 -3.399 3.457 3.796 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.721 2.540 5.259 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.240 4.379 6.050 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.654 5.323 4.632 1.00 0.00 H new ATOM 785 N LEU A 52 -5.964 3.762 2.258 1.00 0.00 N ATOM 786 CA LEU A 52 -6.891 4.005 1.163 1.00 0.00 C ATOM 787 C LEU A 52 -7.692 2.737 0.882 1.00 0.00 C ATOM 788 O LEU A 52 -7.124 1.648 0.808 1.00 0.00 O ATOM 789 CB LEU A 52 -6.129 4.440 -0.092 1.00 0.00 C ATOM 790 CG LEU A 52 -5.543 5.855 -0.045 1.00 0.00 C ATOM 791 CD1 LEU A 52 -6.615 6.869 0.315 1.00 0.00 C ATOM 792 CD2 LEU A 52 -4.391 5.926 0.945 1.00 0.00 C ATOM 0 H LEU A 52 -4.979 3.770 1.992 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.575 4.806 1.445 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.317 3.734 -0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.801 4.371 -0.947 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.161 6.097 -1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -6.177 7.867 0.343 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -7.408 6.841 -0.433 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -7.030 6.628 1.293 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.989 6.939 0.963 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.749 5.660 1.939 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.608 5.230 0.643 1.00 0.00 H new ATOM 804 N PRO A 53 -9.022 2.847 0.727 1.00 0.00 N ATOM 805 CA PRO A 53 -9.864 1.681 0.463 1.00 0.00 C ATOM 806 C PRO A 53 -9.404 0.926 -0.779 1.00 0.00 C ATOM 807 O PRO A 53 -8.613 1.437 -1.571 1.00 0.00 O ATOM 808 CB PRO A 53 -11.265 2.259 0.261 1.00 0.00 C ATOM 809 CG PRO A 53 -11.229 3.629 0.856 1.00 0.00 C ATOM 810 CD PRO A 53 -9.799 4.095 0.797 1.00 0.00 C ATOM 0 HA PRO A 53 -9.823 0.958 1.278 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.523 2.299 -0.797 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -12.018 1.640 0.749 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -11.879 4.307 0.303 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.587 3.612 1.885 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.620 4.726 -0.073 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.534 4.682 1.676 1.00 0.00 H new ATOM 818 N PRO A 54 -9.884 -0.313 -0.955 1.00 0.00 N ATOM 819 CA PRO A 54 -9.513 -1.157 -2.095 1.00 0.00 C ATOM 820 C PRO A 54 -9.518 -0.414 -3.437 1.00 0.00 C ATOM 821 O PRO A 54 -8.463 -0.138 -4.002 1.00 0.00 O ATOM 822 CB PRO A 54 -10.581 -2.246 -2.065 1.00 0.00 C ATOM 823 CG PRO A 54 -10.929 -2.383 -0.626 1.00 0.00 C ATOM 824 CD PRO A 54 -10.820 -1.002 -0.043 1.00 0.00 C ATOM 0 HA PRO A 54 -8.491 -1.527 -2.012 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -11.451 -1.966 -2.659 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -10.204 -3.184 -2.474 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.937 -2.780 -0.504 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -10.251 -3.074 -0.124 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.788 -0.503 -0.010 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -10.440 -1.027 0.978 1.00 0.00 H new ATOM 832 N GLN A 55 -10.707 -0.103 -3.943 1.00 0.00 N ATOM 833 CA GLN A 55 -10.838 0.599 -5.221 1.00 0.00 C ATOM 834 C GLN A 55 -10.513 2.087 -5.085 1.00 0.00 C ATOM 835 O GLN A 55 -9.974 2.699 -6.007 1.00 0.00 O ATOM 836 CB GLN A 55 -12.252 0.431 -5.783 1.00 0.00 C ATOM 837 CG GLN A 55 -12.606 -1.006 -6.132 1.00 0.00 C ATOM 838 CD GLN A 55 -13.103 -1.794 -4.936 1.00 0.00 C ATOM 839 OE1 GLN A 55 -12.359 -2.827 -4.558 1.00 0.00 O flip ATOM 840 NE2 GLN A 55 -14.144 -1.479 -4.357 1.00 0.00 N flip ATOM 0 H GLN A 55 -11.594 -0.324 -3.491 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.119 0.155 -5.909 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.970 0.805 -5.053 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.354 1.048 -6.676 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -13.372 -1.009 -6.907 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -11.729 -1.501 -6.549 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -14.685 -0.677 -4.681 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -14.464 -2.020 -3.554 1.00 0.00 H new ATOM 849 N GLU A 56 -10.854 2.668 -3.936 1.00 0.00 N ATOM 850 CA GLU A 56 -10.608 4.090 -3.690 1.00 0.00 C ATOM 851 C GLU A 56 -9.119 4.419 -3.684 1.00 0.00 C ATOM 852 O GLU A 56 -8.739 5.589 -3.714 1.00 0.00 O ATOM 853 CB GLU A 56 -11.226 4.516 -2.358 1.00 0.00 C ATOM 854 CG GLU A 56 -12.595 5.156 -2.494 1.00 0.00 C ATOM 855 CD GLU A 56 -13.717 4.223 -2.081 1.00 0.00 C ATOM 856 OE1 GLU A 56 -13.572 3.545 -1.042 1.00 0.00 O ATOM 857 OE2 GLU A 56 -14.737 4.168 -2.799 1.00 0.00 O ATOM 0 H GLU A 56 -11.301 2.178 -3.161 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.075 4.641 -4.507 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.306 3.643 -1.710 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.554 5.219 -1.865 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -12.633 6.058 -1.883 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.747 5.466 -3.528 1.00 0.00 H new ATOM 864 N VAL A 57 -8.276 3.395 -3.644 1.00 0.00 N ATOM 865 CA VAL A 57 -6.840 3.615 -3.633 1.00 0.00 C ATOM 866 C VAL A 57 -6.293 3.732 -5.053 1.00 0.00 C ATOM 867 O VAL A 57 -5.271 4.378 -5.276 1.00 0.00 O ATOM 868 CB VAL A 57 -6.098 2.499 -2.870 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.147 1.181 -3.629 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.664 2.916 -2.595 1.00 0.00 C ATOM 0 H VAL A 57 -8.560 2.416 -3.619 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.665 4.556 -3.111 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.604 2.344 -1.917 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.615 0.416 -3.064 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.185 0.877 -3.763 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.676 1.305 -4.604 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.151 2.120 -2.056 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.152 3.104 -3.539 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.658 3.824 -1.992 1.00 0.00 H new ATOM 880 N PHE A 58 -6.981 3.108 -6.010 1.00 0.00 N ATOM 881 CA PHE A 58 -6.553 3.148 -7.412 1.00 0.00 C ATOM 882 C PHE A 58 -6.249 4.580 -7.866 1.00 0.00 C ATOM 883 O PHE A 58 -5.144 4.865 -8.323 1.00 0.00 O ATOM 884 CB PHE A 58 -7.609 2.537 -8.349 1.00 0.00 C ATOM 885 CG PHE A 58 -7.994 1.114 -8.049 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.454 0.427 -6.973 1.00 0.00 C ATOM 887 CD2 PHE A 58 -8.913 0.464 -8.859 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.823 -0.878 -6.714 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.285 -0.838 -8.602 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.740 -1.509 -7.530 1.00 0.00 C ATOM 0 H PHE A 58 -7.832 2.571 -5.843 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.642 2.553 -7.471 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.506 3.154 -8.308 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.234 2.586 -9.371 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.737 0.917 -6.331 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.343 0.985 -9.702 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.395 -1.404 -5.874 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -10.003 -1.331 -9.240 1.00 0.00 H new ATOM 0 HZ PHE A 58 -9.030 -2.529 -7.328 1.00 0.00 H new ATOM 900 N PRO A 59 -7.226 5.506 -7.757 1.00 0.00 N ATOM 901 CA PRO A 59 -7.037 6.903 -8.174 1.00 0.00 C ATOM 902 C PRO A 59 -5.824 7.551 -7.522 1.00 0.00 C ATOM 903 O PRO A 59 -5.157 8.390 -8.125 1.00 0.00 O ATOM 904 CB PRO A 59 -8.322 7.595 -7.712 1.00 0.00 C ATOM 905 CG PRO A 59 -9.335 6.508 -7.637 1.00 0.00 C ATOM 906 CD PRO A 59 -8.585 5.274 -7.225 1.00 0.00 C ATOM 0 HA PRO A 59 -6.856 6.980 -9.246 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.186 8.076 -6.743 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.627 8.372 -8.413 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.115 6.750 -6.915 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.825 6.364 -8.600 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.577 5.151 -6.142 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.032 4.373 -7.645 1.00 0.00 H new ATOM 914 N LEU A 60 -5.545 7.160 -6.287 1.00 0.00 N ATOM 915 CA LEU A 60 -4.412 7.704 -5.551 1.00 0.00 C ATOM 916 C LEU A 60 -3.101 7.173 -6.114 1.00 0.00 C ATOM 917 O LEU A 60 -2.213 7.940 -6.486 1.00 0.00 O ATOM 918 CB LEU A 60 -4.525 7.341 -4.070 1.00 0.00 C ATOM 919 CG LEU A 60 -3.261 7.593 -3.236 1.00 0.00 C ATOM 920 CD1 LEU A 60 -3.443 8.793 -2.329 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.897 6.356 -2.427 1.00 0.00 C ATOM 0 H LEU A 60 -6.088 6.467 -5.772 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.423 8.789 -5.657 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.347 7.909 -3.635 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.789 6.287 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.440 7.808 -3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.534 8.951 -1.748 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.647 9.678 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.279 8.615 -1.653 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.999 6.555 -1.843 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.718 6.106 -1.756 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.713 5.521 -3.103 1.00 0.00 H new ATOM 933 N LEU A 61 -2.984 5.852 -6.152 1.00 0.00 N ATOM 934 CA LEU A 61 -1.774 5.205 -6.644 1.00 0.00 C ATOM 935 C LEU A 61 -1.534 5.464 -8.132 1.00 0.00 C ATOM 936 O LEU A 61 -0.537 5.002 -8.687 1.00 0.00 O ATOM 937 CB LEU A 61 -1.828 3.696 -6.396 1.00 0.00 C ATOM 938 CG LEU A 61 -3.161 3.015 -6.721 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.108 2.351 -8.083 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.505 1.996 -5.647 1.00 0.00 C ATOM 0 H LEU A 61 -3.713 5.207 -5.848 1.00 0.00 H new ATOM 0 HA LEU A 61 -0.944 5.642 -6.089 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.045 3.221 -6.988 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.593 3.510 -5.348 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.940 3.777 -6.744 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.065 1.874 -8.293 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.902 3.102 -8.846 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.319 1.599 -8.091 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.455 1.519 -5.889 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.721 1.240 -5.598 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.586 2.497 -4.683 1.00 0.00 H new ATOM 952 N GLU A 62 -2.439 6.190 -8.784 1.00 0.00 N ATOM 953 CA GLU A 62 -2.290 6.478 -10.206 1.00 0.00 C ATOM 954 C GLU A 62 -1.829 7.916 -10.432 1.00 0.00 C ATOM 955 O GLU A 62 -1.406 8.273 -11.531 1.00 0.00 O ATOM 956 CB GLU A 62 -3.614 6.242 -10.934 1.00 0.00 C ATOM 957 CG GLU A 62 -3.999 4.777 -11.037 1.00 0.00 C ATOM 958 CD GLU A 62 -3.079 3.996 -11.951 1.00 0.00 C ATOM 959 OE1 GLU A 62 -3.041 4.305 -13.161 1.00 0.00 O ATOM 960 OE2 GLU A 62 -2.394 3.075 -11.458 1.00 0.00 O ATOM 0 H GLU A 62 -3.275 6.586 -8.354 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.531 5.806 -10.606 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.406 6.781 -10.414 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.547 6.663 -11.937 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.983 4.330 -10.043 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.022 4.699 -11.405 1.00 0.00 H new ATOM 967 N SER A 63 -1.910 8.737 -9.389 1.00 0.00 N ATOM 968 CA SER A 63 -1.498 10.131 -9.483 1.00 0.00 C ATOM 969 C SER A 63 -0.228 10.381 -8.677 1.00 0.00 C ATOM 970 O SER A 63 -0.156 10.052 -7.493 1.00 0.00 O ATOM 971 CB SER A 63 -2.619 11.048 -8.988 1.00 0.00 C ATOM 972 OG SER A 63 -2.193 12.400 -8.951 1.00 0.00 O ATOM 0 H SER A 63 -2.257 8.460 -8.471 1.00 0.00 H new ATOM 0 HA SER A 63 -1.290 10.352 -10.530 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.486 10.954 -9.642 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.936 10.736 -7.993 1.00 0.00 H new ATOM 0 HG SER A 63 -2.927 12.966 -8.633 1.00 0.00 H new ATOM 978 N ASP A 64 0.774 10.964 -9.328 1.00 0.00 N ATOM 979 CA ASP A 64 2.044 11.259 -8.675 1.00 0.00 C ATOM 980 C ASP A 64 1.851 12.247 -7.528 1.00 0.00 C ATOM 981 O ASP A 64 2.306 12.010 -6.409 1.00 0.00 O ATOM 982 CB ASP A 64 3.040 11.824 -9.691 1.00 0.00 C ATOM 983 CG ASP A 64 4.465 11.383 -9.417 1.00 0.00 C ATOM 984 OD1 ASP A 64 4.910 11.500 -8.255 1.00 0.00 O ATOM 985 OD2 ASP A 64 5.136 10.921 -10.364 1.00 0.00 O ATOM 0 H ASP A 64 0.730 11.242 -10.309 1.00 0.00 H new ATOM 0 HA ASP A 64 2.440 10.330 -8.264 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.751 11.506 -10.693 1.00 0.00 H new ATOM 0 HB3 ASP A 64 2.991 12.913 -9.676 1.00 0.00 H new ATOM 990 N GLU A 65 1.172 13.354 -7.814 1.00 0.00 N ATOM 991 CA GLU A 65 0.916 14.382 -6.809 1.00 0.00 C ATOM 992 C GLU A 65 0.183 13.805 -5.603 1.00 0.00 C ATOM 993 O GLU A 65 0.627 13.953 -4.465 1.00 0.00 O ATOM 994 CB GLU A 65 0.094 15.520 -7.414 1.00 0.00 C ATOM 995 CG GLU A 65 0.921 16.496 -8.231 1.00 0.00 C ATOM 996 CD GLU A 65 0.068 17.396 -9.102 1.00 0.00 C ATOM 997 OE1 GLU A 65 -0.970 16.922 -9.607 1.00 0.00 O ATOM 998 OE2 GLU A 65 0.438 18.576 -9.278 1.00 0.00 O ATOM 0 H GLU A 65 0.788 13.563 -8.736 1.00 0.00 H new ATOM 0 HA GLU A 65 1.879 14.768 -6.474 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.686 15.097 -8.048 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.406 16.063 -6.612 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.521 17.110 -7.559 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.616 15.940 -8.860 1.00 0.00 H new ATOM 1005 N LEU A 66 -0.945 13.154 -5.863 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.746 12.559 -4.800 1.00 0.00 C ATOM 1007 C LEU A 66 -0.934 11.536 -4.012 1.00 0.00 C ATOM 1008 O LEU A 66 -1.207 11.283 -2.839 1.00 0.00 O ATOM 1009 CB LEU A 66 -2.994 11.901 -5.392 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.305 12.279 -4.705 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.288 11.822 -3.256 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.536 13.780 -4.793 1.00 0.00 C ATOM 0 H LEU A 66 -1.325 13.025 -6.801 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.050 13.350 -4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.063 12.168 -6.447 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.874 10.819 -5.344 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.127 11.777 -5.216 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.228 12.097 -2.777 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.164 10.740 -3.217 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.460 12.301 -2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.474 14.033 -4.299 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.715 14.304 -4.303 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.585 14.080 -5.840 1.00 0.00 H new ATOM 1024 N PHE A 67 0.064 10.953 -4.664 1.00 0.00 N ATOM 1025 CA PHE A 67 0.913 9.962 -4.022 1.00 0.00 C ATOM 1026 C PHE A 67 1.951 10.627 -3.127 1.00 0.00 C ATOM 1027 O PHE A 67 2.105 10.258 -1.966 1.00 0.00 O ATOM 1028 CB PHE A 67 1.614 9.091 -5.065 1.00 0.00 C ATOM 1029 CG PHE A 67 1.993 7.742 -4.533 1.00 0.00 C ATOM 1030 CD1 PHE A 67 1.023 6.778 -4.330 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.310 7.439 -4.221 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.356 5.539 -3.831 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.647 6.198 -3.716 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.665 5.247 -3.521 1.00 0.00 C ATOM 0 H PHE A 67 0.304 11.150 -5.636 1.00 0.00 H new ATOM 0 HA PHE A 67 0.273 9.331 -3.405 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.959 8.966 -5.927 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.510 9.603 -5.417 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -0.007 6.999 -4.566 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.080 8.181 -4.374 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.588 4.794 -3.682 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.675 5.972 -3.475 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.924 4.276 -3.126 1.00 0.00 H new ATOM 1044 N GLU A 68 2.660 11.605 -3.679 1.00 0.00 N ATOM 1045 CA GLU A 68 3.694 12.323 -2.939 1.00 0.00 C ATOM 1046 C GLU A 68 3.244 12.670 -1.521 1.00 0.00 C ATOM 1047 O GLU A 68 3.981 12.446 -0.563 1.00 0.00 O ATOM 1048 CB GLU A 68 4.084 13.598 -3.686 1.00 0.00 C ATOM 1049 CG GLU A 68 4.980 13.344 -4.886 1.00 0.00 C ATOM 1050 CD GLU A 68 5.813 14.553 -5.257 1.00 0.00 C ATOM 1051 OE1 GLU A 68 5.966 15.454 -4.405 1.00 0.00 O ATOM 1052 OE2 GLU A 68 6.312 14.602 -6.401 1.00 0.00 O ATOM 0 H GLU A 68 2.538 11.921 -4.641 1.00 0.00 H new ATOM 0 HA GLU A 68 4.559 11.664 -2.861 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.179 14.106 -4.019 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.594 14.272 -2.998 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.641 12.504 -4.670 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.366 13.055 -5.739 1.00 0.00 H new ATOM 1059 N GLN A 69 2.040 13.220 -1.392 1.00 0.00 N ATOM 1060 CA GLN A 69 1.505 13.600 -0.084 1.00 0.00 C ATOM 1061 C GLN A 69 1.417 12.395 0.850 1.00 0.00 C ATOM 1062 O GLN A 69 2.014 12.384 1.926 1.00 0.00 O ATOM 1063 CB GLN A 69 0.123 14.237 -0.239 1.00 0.00 C ATOM 1064 CG GLN A 69 0.119 15.481 -1.111 1.00 0.00 C ATOM 1065 CD GLN A 69 0.345 16.752 -0.316 1.00 0.00 C ATOM 1066 OE1 GLN A 69 1.296 16.852 0.460 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -0.531 17.732 -0.505 1.00 0.00 N ATOM 0 H GLN A 69 1.415 13.413 -2.175 1.00 0.00 H new ATOM 0 HA GLN A 69 2.189 14.326 0.356 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.560 13.503 -0.666 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.262 14.494 0.748 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.895 15.390 -1.871 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -0.834 15.550 -1.635 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -1.304 17.606 -1.158 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -0.430 18.611 0.003 1.00 0.00 H new ATOM 1076 N HIS A 70 0.659 11.388 0.439 1.00 0.00 N ATOM 1077 CA HIS A 70 0.490 10.189 1.252 1.00 0.00 C ATOM 1078 C HIS A 70 1.826 9.475 1.426 1.00 0.00 C ATOM 1079 O HIS A 70 2.256 9.198 2.547 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.536 9.249 0.618 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.903 9.370 1.219 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.224 8.872 2.463 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -3.035 9.942 0.743 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.492 9.129 2.728 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -4.006 9.779 1.700 1.00 0.00 N ATOM 0 H HIS A 70 0.154 11.376 -0.447 1.00 0.00 H new ATOM 0 HA HIS A 70 0.123 10.488 2.234 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.597 9.457 -0.450 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.190 8.221 0.724 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -3.152 10.434 -0.211 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -4.018 8.855 3.630 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.969 10.107 1.628 1.00 0.00 H new ATOM 1093 N TYR A 71 2.484 9.192 0.310 1.00 0.00 N ATOM 1094 CA TYR A 71 3.778 8.522 0.328 1.00 0.00 C ATOM 1095 C TYR A 71 4.838 9.381 1.030 1.00 0.00 C ATOM 1096 O TYR A 71 5.909 8.887 1.381 1.00 0.00 O ATOM 1097 CB TYR A 71 4.201 8.188 -1.109 1.00 0.00 C ATOM 1098 CG TYR A 71 5.696 8.098 -1.328 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.393 6.931 -1.044 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.405 9.182 -1.827 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.757 6.848 -1.251 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.767 9.108 -2.039 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.440 7.938 -1.748 1.00 0.00 C ATOM 1104 OH TYR A 71 9.800 7.858 -1.956 1.00 0.00 O ATOM 0 H TYR A 71 2.141 9.417 -0.624 1.00 0.00 H new ATOM 0 HA TYR A 71 3.687 7.596 0.895 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.749 7.238 -1.394 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.795 8.947 -1.778 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.861 6.075 -0.655 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.882 10.099 -2.053 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.285 5.934 -1.025 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.303 9.960 -2.430 1.00 0.00 H new ATOM 0 HH TYR A 71 10.127 8.711 -2.310 1.00 0.00 H new ATOM 1114 N LYS A 72 4.534 10.664 1.240 1.00 0.00 N ATOM 1115 CA LYS A 72 5.467 11.570 1.906 1.00 0.00 C ATOM 1116 C LYS A 72 5.742 11.109 3.334 1.00 0.00 C ATOM 1117 O LYS A 72 6.876 10.790 3.690 1.00 0.00 O ATOM 1118 CB LYS A 72 4.912 12.998 1.929 1.00 0.00 C ATOM 1119 CG LYS A 72 5.825 14.017 1.272 1.00 0.00 C ATOM 1120 CD LYS A 72 7.191 14.052 1.940 1.00 0.00 C ATOM 1121 CE LYS A 72 8.242 13.343 1.101 1.00 0.00 C ATOM 1122 NZ LYS A 72 9.484 14.153 0.969 1.00 0.00 N ATOM 0 H LYS A 72 3.653 11.095 0.959 1.00 0.00 H new ATOM 0 HA LYS A 72 6.400 11.559 1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.945 13.011 1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.737 13.294 2.963 1.00 0.00 H new ATOM 0 HG2 LYS A 72 5.941 13.775 0.215 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.367 15.005 1.325 1.00 0.00 H new ATOM 0 HD2 LYS A 72 7.491 15.087 2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 72 7.129 13.581 2.921 1.00 0.00 H new ATOM 0 HE2 LYS A 72 8.482 12.382 1.555 1.00 0.00 H new ATOM 0 HE3 LYS A 72 7.837 13.135 0.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 10.176 13.636 0.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 9.260 15.060 0.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 9.885 14.330 1.912 1.00 0.00 H new ATOM 1136 N GLU A 73 4.691 11.089 4.147 1.00 0.00 N ATOM 1137 CA GLU A 73 4.803 10.684 5.541 1.00 0.00 C ATOM 1138 C GLU A 73 5.501 9.335 5.667 1.00 0.00 C ATOM 1139 O GLU A 73 6.264 9.103 6.607 1.00 0.00 O ATOM 1140 CB GLU A 73 3.414 10.614 6.180 1.00 0.00 C ATOM 1141 CG GLU A 73 3.349 11.255 7.555 1.00 0.00 C ATOM 1142 CD GLU A 73 2.476 12.494 7.583 1.00 0.00 C ATOM 1143 OE1 GLU A 73 2.660 13.369 6.712 1.00 0.00 O ATOM 1144 OE2 GLU A 73 1.609 12.589 8.478 1.00 0.00 O ATOM 0 H GLU A 73 3.747 11.350 3.861 1.00 0.00 H new ATOM 0 HA GLU A 73 5.404 11.429 6.063 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.695 11.105 5.524 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.111 9.570 6.259 1.00 0.00 H new ATOM 0 HG2 GLU A 73 2.965 10.529 8.272 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.357 11.518 7.876 1.00 0.00 H new ATOM 1151 N ALA A 74 5.240 8.449 4.716 1.00 0.00 N ATOM 1152 CA ALA A 74 5.847 7.129 4.731 1.00 0.00 C ATOM 1153 C ALA A 74 7.311 7.190 4.303 1.00 0.00 C ATOM 1154 O ALA A 74 8.144 6.436 4.806 1.00 0.00 O ATOM 1155 CB ALA A 74 5.061 6.185 3.839 1.00 0.00 C ATOM 0 H ALA A 74 4.615 8.621 3.929 1.00 0.00 H new ATOM 0 HA ALA A 74 5.820 6.749 5.752 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.524 5.198 3.857 1.00 0.00 H new ATOM 0 HB2 ALA A 74 4.035 6.112 4.201 1.00 0.00 H new ATOM 0 HB3 ALA A 74 5.059 6.566 2.818 1.00 0.00 H new ATOM 1161 N SER A 75 7.624 8.101 3.386 1.00 0.00 N ATOM 1162 CA SER A 75 8.994 8.261 2.908 1.00 0.00 C ATOM 1163 C SER A 75 9.940 8.510 4.082 1.00 0.00 C ATOM 1164 O SER A 75 10.925 7.796 4.256 1.00 0.00 O ATOM 1165 CB SER A 75 9.079 9.398 1.890 1.00 0.00 C ATOM 1166 OG SER A 75 9.466 10.616 2.504 1.00 0.00 O ATOM 0 H SER A 75 6.950 8.738 2.960 1.00 0.00 H new ATOM 0 HA SER A 75 9.299 7.340 2.411 1.00 0.00 H new ATOM 0 HB2 SER A 75 9.796 9.138 1.111 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.112 9.526 1.403 1.00 0.00 H new ATOM 0 HG SER A 75 8.720 10.966 3.035 1.00 0.00 H new ATOM 1172 N ALA A 76 9.635 9.518 4.894 1.00 0.00 N ATOM 1173 CA ALA A 76 10.463 9.832 6.056 1.00 0.00 C ATOM 1174 C ALA A 76 10.730 8.568 6.875 1.00 0.00 C ATOM 1175 O ALA A 76 11.837 8.352 7.366 1.00 0.00 O ATOM 1176 CB ALA A 76 9.795 10.893 6.918 1.00 0.00 C ATOM 0 H ALA A 76 8.827 10.128 4.771 1.00 0.00 H new ATOM 0 HA ALA A 76 11.416 10.226 5.704 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.427 11.113 7.778 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.651 11.800 6.332 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.828 10.526 7.262 1.00 0.00 H new ATOM 1182 N ALA A 77 9.703 7.730 6.994 1.00 0.00 N ATOM 1183 CA ALA A 77 9.814 6.471 7.728 1.00 0.00 C ATOM 1184 C ALA A 77 10.534 5.414 6.893 1.00 0.00 C ATOM 1185 O ALA A 77 10.983 4.391 7.409 1.00 0.00 O ATOM 1186 CB ALA A 77 8.438 5.971 8.123 1.00 0.00 C ATOM 0 H ALA A 77 8.782 7.900 6.590 1.00 0.00 H new ATOM 0 HA ALA A 77 10.399 6.654 8.629 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.535 5.033 8.669 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.950 6.711 8.757 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.839 5.809 7.227 1.00 0.00 H new ATOM 1192 N TYR A 78 10.646 5.687 5.600 1.00 0.00 N ATOM 1193 CA TYR A 78 11.316 4.796 4.665 1.00 0.00 C ATOM 1194 C TYR A 78 12.794 4.689 5.018 1.00 0.00 C ATOM 1195 O TYR A 78 13.338 3.594 5.152 1.00 0.00 O ATOM 1196 CB TYR A 78 11.157 5.346 3.241 1.00 0.00 C ATOM 1197 CG TYR A 78 11.404 4.349 2.128 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.342 3.333 2.261 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.698 4.436 0.933 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.567 2.434 1.241 1.00 0.00 C ATOM 1201 CE2 TYR A 78 10.916 3.541 -0.096 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.852 2.541 0.062 1.00 0.00 C ATOM 1203 OH TYR A 78 12.075 1.642 -0.956 1.00 0.00 O ATOM 0 H TYR A 78 10.274 6.534 5.170 1.00 0.00 H new ATOM 0 HA TYR A 78 10.868 3.804 4.724 1.00 0.00 H new ATOM 0 HB2 TYR A 78 10.147 5.742 3.133 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.843 6.183 3.114 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.904 3.246 3.179 1.00 0.00 H new ATOM 0 HD2 TYR A 78 9.965 5.219 0.807 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.299 1.649 1.362 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.358 3.624 -1.017 1.00 0.00 H new ATOM 0 HH TYR A 78 11.492 1.855 -1.714 1.00 0.00 H new ATOM 1213 N GLU A 79 13.431 5.842 5.164 1.00 0.00 N ATOM 1214 CA GLU A 79 14.852 5.902 5.490 1.00 0.00 C ATOM 1215 C GLU A 79 15.130 5.362 6.886 1.00 0.00 C ATOM 1216 O GLU A 79 16.102 4.636 7.096 1.00 0.00 O ATOM 1217 CB GLU A 79 15.354 7.340 5.378 1.00 0.00 C ATOM 1218 CG GLU A 79 15.890 7.686 3.998 1.00 0.00 C ATOM 1219 CD GLU A 79 15.234 8.919 3.408 1.00 0.00 C ATOM 1220 OE1 GLU A 79 14.138 8.786 2.823 1.00 0.00 O ATOM 1221 OE2 GLU A 79 15.814 10.017 3.533 1.00 0.00 O ATOM 0 H GLU A 79 12.985 6.754 5.062 1.00 0.00 H new ATOM 0 HA GLU A 79 15.384 5.274 4.776 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.540 8.022 5.625 1.00 0.00 H new ATOM 0 HB3 GLU A 79 16.140 7.501 6.116 1.00 0.00 H new ATOM 0 HG2 GLU A 79 16.966 7.847 4.061 1.00 0.00 H new ATOM 0 HG3 GLU A 79 15.732 6.840 3.329 1.00 0.00 H new ATOM 1228 N SER A 80 14.280 5.721 7.837 1.00 0.00 N ATOM 1229 CA SER A 80 14.446 5.271 9.206 1.00 0.00 C ATOM 1230 C SER A 80 14.449 3.750 9.272 1.00 0.00 C ATOM 1231 O SER A 80 15.379 3.147 9.800 1.00 0.00 O ATOM 1232 CB SER A 80 13.334 5.839 10.091 1.00 0.00 C ATOM 1233 OG SER A 80 13.838 6.831 10.970 1.00 0.00 O ATOM 0 H SER A 80 13.470 6.322 7.683 1.00 0.00 H new ATOM 0 HA SER A 80 15.405 5.634 9.574 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.550 6.267 9.466 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.878 5.035 10.668 1.00 0.00 H new ATOM 0 HG SER A 80 13.108 7.179 11.523 1.00 0.00 H new ATOM 1239 N PHE A 81 13.403 3.138 8.723 1.00 0.00 N ATOM 1240 CA PHE A 81 13.282 1.684 8.714 1.00 0.00 C ATOM 1241 C PHE A 81 14.399 1.043 7.894 1.00 0.00 C ATOM 1242 O PHE A 81 14.969 0.027 8.292 1.00 0.00 O ATOM 1243 CB PHE A 81 11.915 1.271 8.161 1.00 0.00 C ATOM 1244 CG PHE A 81 11.007 0.670 9.197 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.324 1.478 10.090 1.00 0.00 C ATOM 1246 CD2 PHE A 81 10.839 -0.704 9.277 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.489 0.929 11.045 1.00 0.00 C ATOM 1248 CE2 PHE A 81 10.005 -1.259 10.230 1.00 0.00 C ATOM 1249 CZ PHE A 81 9.329 -0.442 11.115 1.00 0.00 C ATOM 0 H PHE A 81 12.627 3.628 8.278 1.00 0.00 H new ATOM 0 HA PHE A 81 13.372 1.331 9.741 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.429 2.144 7.726 1.00 0.00 H new ATOM 0 HB3 PHE A 81 12.060 0.552 7.355 1.00 0.00 H new ATOM 0 HD1 PHE A 81 10.445 2.550 10.040 1.00 0.00 H new ATOM 0 HD2 PHE A 81 11.365 -1.348 8.588 1.00 0.00 H new ATOM 0 HE1 PHE A 81 8.962 1.571 11.736 1.00 0.00 H new ATOM 0 HE2 PHE A 81 9.882 -2.331 10.282 1.00 0.00 H new ATOM 0 HZ PHE A 81 8.677 -0.873 11.860 1.00 0.00 H new ATOM 1259 N LYS A 82 14.708 1.643 6.747 1.00 0.00 N ATOM 1260 CA LYS A 82 15.758 1.127 5.873 1.00 0.00 C ATOM 1261 C LYS A 82 17.122 1.206 6.551 1.00 0.00 C ATOM 1262 O LYS A 82 17.939 0.292 6.436 1.00 0.00 O ATOM 1263 CB LYS A 82 15.792 1.911 4.561 1.00 0.00 C ATOM 1264 CG LYS A 82 15.141 1.181 3.400 1.00 0.00 C ATOM 1265 CD LYS A 82 16.170 0.420 2.577 1.00 0.00 C ATOM 1266 CE LYS A 82 16.144 0.841 1.117 1.00 0.00 C ATOM 1267 NZ LYS A 82 16.803 -0.164 0.240 1.00 0.00 N ATOM 0 H LYS A 82 14.247 2.485 6.402 1.00 0.00 H new ATOM 0 HA LYS A 82 15.533 0.081 5.663 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.289 2.867 4.706 1.00 0.00 H new ATOM 0 HB3 LYS A 82 16.829 2.131 4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 82 14.391 0.487 3.779 1.00 0.00 H new ATOM 0 HG3 LYS A 82 14.621 1.897 2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 82 17.165 0.593 2.988 1.00 0.00 H new ATOM 0 HD3 LYS A 82 15.976 -0.650 2.651 1.00 0.00 H new ATOM 0 HE2 LYS A 82 15.111 0.981 0.797 1.00 0.00 H new ATOM 0 HE3 LYS A 82 16.645 1.803 1.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 17.453 0.318 -0.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 17.337 -0.838 0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 16.080 -0.675 -0.306 1.00 0.00 H new