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 38 ASN : amide:sc= -1.24 K(o=-1.2,f=-1.9!) USER MOD Set 1.2: A 82 LYS NZ :NH3+ -127:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.156 X(o=-0.16,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 27 GLN : amide:sc= -0.365 K(o=-0.36,f=-3!) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.264 USER MOD Single : A 30 LYS NZ :NH3+ 160:sc=-0.00358 (180deg=-0.215) USER MOD Single : A 31 LYS NZ :NH3+ 153:sc= 0.618 (180deg=0.226) USER MOD Single : A 33 SER OG : rot -81:sc= 1.09 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.152 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0691) USER MOD Single : A 46 THR OG1 : rot 107:sc= -2.98! USER MOD Single : A 48 MET CE :methyl 169:sc= -4.03! (180deg=-4.55!) USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 SER OG : rot 180:sc= -0.0123 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 70 HIS : no HD1:sc= -2.53 X(o=-2.5,f=-2) 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= -0.359 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.087 -7.186 -9.469 1.00 0.00 N ATOM 292 CA GLN A 20 -9.135 -5.754 -9.740 1.00 0.00 C ATOM 293 C GLN A 20 -8.514 -4.984 -8.581 1.00 0.00 C ATOM 294 O GLN A 20 -7.563 -4.225 -8.758 1.00 0.00 O ATOM 295 CB GLN A 20 -10.582 -5.298 -9.941 1.00 0.00 C ATOM 296 CG GLN A 20 -11.133 -5.584 -11.328 1.00 0.00 C ATOM 297 CD GLN A 20 -12.507 -4.980 -11.539 1.00 0.00 C ATOM 298 OE1 GLN A 20 -13.453 -5.676 -11.902 1.00 0.00 O ATOM 299 NE2 GLN A 20 -12.621 -3.677 -11.310 1.00 0.00 N ATOM 0 HA GLN A 20 -8.571 -5.554 -10.651 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.213 -5.791 -9.202 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.644 -4.227 -9.750 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.447 -5.190 -12.077 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.186 -6.662 -11.480 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.808 -3.139 -11.010 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.521 -3.214 -11.434 1.00 0.00 H new ATOM 308 N ARG A 21 -9.066 -5.202 -7.393 1.00 0.00 N ATOM 309 CA ARG A 21 -8.588 -4.553 -6.178 1.00 0.00 C ATOM 310 C ARG A 21 -7.071 -4.673 -6.051 1.00 0.00 C ATOM 311 O ARG A 21 -6.360 -3.669 -5.997 1.00 0.00 O ATOM 312 CB ARG A 21 -9.265 -5.184 -4.964 1.00 0.00 C ATOM 313 CG ARG A 21 -10.543 -4.475 -4.540 1.00 0.00 C ATOM 314 CD ARG A 21 -11.784 -5.288 -4.869 1.00 0.00 C ATOM 315 NE ARG A 21 -12.993 -4.668 -4.326 1.00 0.00 N ATOM 316 CZ ARG A 21 -14.221 -4.908 -4.778 1.00 0.00 C ATOM 317 NH1 ARG A 21 -14.420 -5.780 -5.757 1.00 0.00 N ATOM 318 NH2 ARG A 21 -15.257 -4.277 -4.240 1.00 0.00 N ATOM 0 H ARG A 21 -9.855 -5.831 -7.245 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.839 -3.494 -6.229 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.495 -6.226 -5.188 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.565 -5.184 -4.128 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.511 -4.281 -3.468 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.602 -3.507 -5.037 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.879 -5.387 -5.950 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.678 -6.295 -4.465 1.00 0.00 H new ATOM 0 HE ARG A 21 -12.888 -4.011 -3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.628 -6.273 -6.170 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.365 -5.958 -6.097 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.111 -3.610 -3.482 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.200 -4.459 -4.584 1.00 0.00 H new ATOM 332 N GLN A 22 -6.587 -5.908 -6.002 1.00 0.00 N ATOM 333 CA GLN A 22 -5.157 -6.170 -5.881 1.00 0.00 C ATOM 334 C GLN A 22 -4.390 -5.656 -7.097 1.00 0.00 C ATOM 335 O GLN A 22 -3.168 -5.514 -7.052 1.00 0.00 O ATOM 336 CB GLN A 22 -4.905 -7.670 -5.703 1.00 0.00 C ATOM 337 CG GLN A 22 -4.880 -8.110 -4.251 1.00 0.00 C ATOM 338 CD GLN A 22 -4.985 -9.615 -4.092 1.00 0.00 C ATOM 339 OE1 GLN A 22 -4.600 -10.375 -4.981 1.00 0.00 O ATOM 340 NE2 GLN A 22 -5.512 -10.052 -2.954 1.00 0.00 N ATOM 0 H GLN A 22 -7.166 -6.747 -6.044 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.796 -5.636 -5.002 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.681 -8.226 -6.230 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.955 -7.929 -6.170 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.957 -7.764 -3.787 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.703 -7.634 -3.718 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.818 -9.386 -2.245 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.611 -11.054 -2.789 1.00 0.00 H new ATOM 349 N ALA A 23 -5.106 -5.381 -8.185 1.00 0.00 N ATOM 350 CA ALA A 23 -4.468 -4.888 -9.403 1.00 0.00 C ATOM 351 C ALA A 23 -3.929 -3.472 -9.207 1.00 0.00 C ATOM 352 O ALA A 23 -2.723 -3.274 -9.053 1.00 0.00 O ATOM 353 CB ALA A 23 -5.436 -4.935 -10.576 1.00 0.00 C ATOM 0 H ALA A 23 -6.118 -5.490 -8.249 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.625 -5.542 -9.627 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.940 -4.563 -11.472 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.759 -5.963 -10.740 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.303 -4.312 -10.357 1.00 0.00 H new ATOM 359 N LEU A 24 -4.824 -2.489 -9.202 1.00 0.00 N ATOM 360 CA LEU A 24 -4.420 -1.103 -9.015 1.00 0.00 C ATOM 361 C LEU A 24 -3.768 -0.929 -7.645 1.00 0.00 C ATOM 362 O LEU A 24 -2.836 -0.143 -7.484 1.00 0.00 O ATOM 363 CB LEU A 24 -5.623 -0.172 -9.162 1.00 0.00 C ATOM 364 CG LEU A 24 -5.848 0.396 -10.565 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.648 1.209 -11.022 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.138 -0.727 -11.547 1.00 0.00 C ATOM 0 H LEU A 24 -5.827 -2.627 -9.325 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.692 -0.842 -9.783 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.519 -0.714 -8.860 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.504 0.659 -8.467 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.711 1.061 -10.530 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.834 1.601 -12.022 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.485 2.037 -10.332 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.763 0.573 -11.040 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.296 -0.309 -12.541 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.293 -1.415 -11.573 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.033 -1.263 -11.232 1.00 0.00 H new ATOM 378 N GLY A 25 -4.244 -1.683 -6.659 1.00 0.00 N ATOM 379 CA GLY A 25 -3.665 -1.589 -5.333 1.00 0.00 C ATOM 380 C GLY A 25 -2.200 -1.962 -5.364 1.00 0.00 C ATOM 381 O GLY A 25 -1.376 -1.374 -4.656 1.00 0.00 O ATOM 0 H GLY A 25 -5.011 -2.349 -6.753 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.779 -0.574 -4.951 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.199 -2.249 -4.649 1.00 0.00 H new ATOM 385 N GLU A 26 -1.868 -2.923 -6.219 1.00 0.00 N ATOM 386 CA GLU A 26 -0.491 -3.355 -6.376 1.00 0.00 C ATOM 387 C GLU A 26 0.368 -2.181 -6.832 1.00 0.00 C ATOM 388 O GLU A 26 1.569 -2.137 -6.565 1.00 0.00 O ATOM 389 CB GLU A 26 -0.403 -4.503 -7.384 1.00 0.00 C ATOM 390 CG GLU A 26 -0.119 -5.848 -6.743 1.00 0.00 C ATOM 391 CD GLU A 26 1.361 -6.164 -6.696 1.00 0.00 C ATOM 392 OE1 GLU A 26 2.160 -5.235 -6.452 1.00 0.00 O ATOM 393 OE2 GLU A 26 1.722 -7.341 -6.908 1.00 0.00 O ATOM 0 H GLU A 26 -2.536 -3.415 -6.812 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.121 -3.714 -5.416 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.340 -4.563 -7.937 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.381 -4.281 -8.108 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.522 -5.857 -5.730 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.637 -6.629 -7.299 1.00 0.00 H new ATOM 400 N GLN A 27 -0.260 -1.220 -7.512 1.00 0.00 N ATOM 401 CA GLN A 27 0.456 -0.042 -7.980 1.00 0.00 C ATOM 402 C GLN A 27 0.953 0.771 -6.791 1.00 0.00 C ATOM 403 O GLN A 27 2.017 1.388 -6.846 1.00 0.00 O ATOM 404 CB GLN A 27 -0.429 0.823 -8.877 1.00 0.00 C ATOM 405 CG GLN A 27 -0.458 0.363 -10.325 1.00 0.00 C ATOM 406 CD GLN A 27 -0.038 1.453 -11.293 1.00 0.00 C ATOM 407 OE1 GLN A 27 0.131 2.609 -10.908 1.00 0.00 O ATOM 408 NE2 GLN A 27 0.132 1.090 -12.558 1.00 0.00 N ATOM 0 H GLN A 27 -1.252 -1.237 -7.747 1.00 0.00 H new ATOM 0 HA GLN A 27 1.310 -0.375 -8.570 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.445 0.820 -8.483 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.075 1.853 -8.838 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.202 -0.496 -10.443 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.464 0.028 -10.576 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.019 0.120 -12.835 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.414 1.781 -13.253 1.00 0.00 H new ATOM 417 N LEU A 28 0.180 0.749 -5.706 1.00 0.00 N ATOM 418 CA LEU A 28 0.551 1.467 -4.490 1.00 0.00 C ATOM 419 C LEU A 28 1.916 0.982 -4.007 1.00 0.00 C ATOM 420 O LEU A 28 2.742 1.765 -3.536 1.00 0.00 O ATOM 421 CB LEU A 28 -0.506 1.245 -3.399 1.00 0.00 C ATOM 422 CG LEU A 28 -0.522 2.280 -2.264 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.493 3.409 -2.577 1.00 0.00 C ATOM 424 CD2 LEU A 28 -0.891 1.620 -0.940 1.00 0.00 C ATOM 0 H LEU A 28 -0.704 0.243 -5.645 1.00 0.00 H new ATOM 0 HA LEU A 28 0.605 2.534 -4.707 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.489 1.234 -3.869 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.350 0.258 -2.963 1.00 0.00 H new ATOM 0 HG LEU A 28 0.480 2.700 -2.176 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.488 4.130 -1.760 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.190 3.904 -3.500 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.497 3.003 -2.696 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.897 2.370 -0.149 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.881 1.170 -1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.160 0.847 -0.702 1.00 0.00 H new ATOM 436 N TYR A 29 2.137 -0.323 -4.139 1.00 0.00 N ATOM 437 CA TYR A 29 3.391 -0.947 -3.726 1.00 0.00 C ATOM 438 C TYR A 29 4.532 -0.642 -4.705 1.00 0.00 C ATOM 439 O TYR A 29 5.634 -0.289 -4.294 1.00 0.00 O ATOM 440 CB TYR A 29 3.196 -2.462 -3.607 1.00 0.00 C ATOM 441 CG TYR A 29 4.462 -3.225 -3.283 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.213 -2.919 -2.154 1.00 0.00 C ATOM 443 CD2 TYR A 29 4.903 -4.255 -4.104 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.368 -3.618 -1.855 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.056 -4.958 -3.811 1.00 0.00 C ATOM 446 CZ TYR A 29 6.785 -4.636 -2.686 1.00 0.00 C ATOM 447 OH TYR A 29 7.933 -5.334 -2.391 1.00 0.00 O ATOM 0 H TYR A 29 1.457 -0.974 -4.532 1.00 0.00 H new ATOM 0 HA TYR A 29 3.669 -0.531 -2.758 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.456 -2.662 -2.832 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.787 -2.839 -4.544 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.889 -2.123 -1.500 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.335 -4.511 -4.986 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.941 -3.368 -0.974 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.385 -5.756 -4.460 1.00 0.00 H new ATOM 0 HH TYR A 29 8.085 -6.018 -3.076 1.00 0.00 H new ATOM 457 N LYS A 30 4.277 -0.806 -5.995 1.00 0.00 N ATOM 458 CA LYS A 30 5.302 -0.566 -7.011 1.00 0.00 C ATOM 459 C LYS A 30 5.732 0.901 -7.057 1.00 0.00 C ATOM 460 O LYS A 30 6.907 1.207 -7.263 1.00 0.00 O ATOM 461 CB LYS A 30 4.791 -0.992 -8.386 1.00 0.00 C ATOM 462 CG LYS A 30 3.755 -0.044 -8.964 1.00 0.00 C ATOM 463 CD LYS A 30 3.319 -0.472 -10.354 1.00 0.00 C ATOM 464 CE LYS A 30 4.237 0.102 -11.422 1.00 0.00 C ATOM 465 NZ LYS A 30 5.253 -0.889 -11.874 1.00 0.00 N ATOM 0 H LYS A 30 3.374 -1.103 -6.366 1.00 0.00 H new ATOM 0 HA LYS A 30 6.173 -1.162 -6.739 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.634 -1.060 -9.074 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.358 -1.990 -8.312 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.887 -0.007 -8.305 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.167 0.964 -9.006 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.318 -1.560 -10.418 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.296 -0.141 -10.535 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.642 0.427 -12.276 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.741 0.986 -11.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.626 -0.605 -12.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.031 -0.927 -11.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.812 -1.828 -11.950 1.00 0.00 H new ATOM 479 N LYS A 31 4.772 1.802 -6.882 1.00 0.00 N ATOM 480 CA LYS A 31 5.053 3.234 -6.925 1.00 0.00 C ATOM 481 C LYS A 31 6.043 3.622 -5.830 1.00 0.00 C ATOM 482 O LYS A 31 6.870 4.516 -6.018 1.00 0.00 O ATOM 483 CB LYS A 31 3.753 4.027 -6.785 1.00 0.00 C ATOM 484 CG LYS A 31 3.871 5.491 -7.180 1.00 0.00 C ATOM 485 CD LYS A 31 2.602 5.988 -7.863 1.00 0.00 C ATOM 486 CE LYS A 31 2.817 6.227 -9.350 1.00 0.00 C ATOM 487 NZ LYS A 31 1.959 5.338 -10.181 1.00 0.00 N ATOM 0 H LYS A 31 3.794 1.568 -6.709 1.00 0.00 H new ATOM 0 HA LYS A 31 5.505 3.473 -7.888 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.986 3.557 -7.400 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.414 3.967 -5.751 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.068 6.094 -6.293 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.721 5.621 -7.850 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.805 5.258 -7.724 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.273 6.913 -7.390 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.598 7.268 -9.586 1.00 0.00 H new ATOM 0 HE3 LYS A 31 3.865 6.057 -9.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.771 5.794 -11.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.447 4.433 -10.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.059 5.165 -9.689 1.00 0.00 H new ATOM 501 N VAL A 32 5.976 2.930 -4.697 1.00 0.00 N ATOM 502 CA VAL A 32 6.893 3.194 -3.600 1.00 0.00 C ATOM 503 C VAL A 32 8.227 2.494 -3.845 1.00 0.00 C ATOM 504 O VAL A 32 9.290 3.075 -3.629 1.00 0.00 O ATOM 505 CB VAL A 32 6.301 2.767 -2.240 1.00 0.00 C ATOM 506 CG1 VAL A 32 5.094 3.624 -1.890 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.922 1.298 -2.232 1.00 0.00 C ATOM 0 H VAL A 32 5.300 2.187 -4.517 1.00 0.00 H new ATOM 0 HA VAL A 32 7.058 4.271 -3.560 1.00 0.00 H new ATOM 0 HB VAL A 32 7.073 2.917 -1.485 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.690 3.308 -0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.395 4.670 -1.831 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.331 3.509 -2.659 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.509 1.034 -1.258 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.177 1.110 -3.005 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.807 0.693 -2.427 1.00 0.00 H new ATOM 517 N SER A 33 8.165 1.251 -4.324 1.00 0.00 N ATOM 518 CA SER A 33 9.367 0.481 -4.629 1.00 0.00 C ATOM 519 C SER A 33 10.002 0.934 -5.947 1.00 0.00 C ATOM 520 O SER A 33 10.941 0.305 -6.435 1.00 0.00 O ATOM 521 CB SER A 33 9.041 -1.013 -4.689 1.00 0.00 C ATOM 522 OG SER A 33 10.000 -1.772 -3.972 1.00 0.00 O ATOM 0 H SER A 33 7.292 0.757 -4.509 1.00 0.00 H new ATOM 0 HA SER A 33 10.087 0.658 -3.830 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.049 -1.189 -4.274 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.015 -1.342 -5.728 1.00 0.00 H new ATOM 0 HG SER A 33 10.797 -1.900 -4.527 1.00 0.00 H new ATOM 528 N ALA A 34 9.487 2.020 -6.525 1.00 0.00 N ATOM 529 CA ALA A 34 10.009 2.538 -7.785 1.00 0.00 C ATOM 530 C ALA A 34 11.481 2.930 -7.666 1.00 0.00 C ATOM 531 O ALA A 34 12.139 3.200 -8.672 1.00 0.00 O ATOM 532 CB ALA A 34 9.181 3.725 -8.254 1.00 0.00 C ATOM 0 H ALA A 34 8.710 2.556 -6.139 1.00 0.00 H new ATOM 0 HA ALA A 34 9.937 1.741 -8.525 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.583 4.100 -9.195 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.147 3.412 -8.400 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.219 4.514 -7.503 1.00 0.00 H new ATOM 538 N LYS A 35 11.994 2.971 -6.439 1.00 0.00 N ATOM 539 CA LYS A 35 13.387 3.342 -6.213 1.00 0.00 C ATOM 540 C LYS A 35 14.250 2.119 -5.898 1.00 0.00 C ATOM 541 O LYS A 35 15.475 2.218 -5.853 1.00 0.00 O ATOM 542 CB LYS A 35 13.483 4.347 -5.063 1.00 0.00 C ATOM 543 CG LYS A 35 12.523 5.520 -5.195 1.00 0.00 C ATOM 544 CD LYS A 35 12.768 6.303 -6.476 1.00 0.00 C ATOM 545 CE LYS A 35 13.947 7.251 -6.335 1.00 0.00 C ATOM 546 NZ LYS A 35 13.721 8.527 -7.069 1.00 0.00 N ATOM 0 H LYS A 35 11.470 2.753 -5.592 1.00 0.00 H new ATOM 0 HA LYS A 35 13.762 3.796 -7.130 1.00 0.00 H new ATOM 0 HB2 LYS A 35 13.285 3.831 -4.124 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.503 4.728 -5.009 1.00 0.00 H new ATOM 0 HG2 LYS A 35 11.496 5.154 -5.182 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.636 6.182 -4.336 1.00 0.00 H new ATOM 0 HD2 LYS A 35 12.954 5.610 -7.297 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.873 6.870 -6.733 1.00 0.00 H new ATOM 0 HE2 LYS A 35 14.118 7.464 -5.280 1.00 0.00 H new ATOM 0 HE3 LYS A 35 14.848 6.769 -6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 14.547 9.147 -6.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.583 8.326 -8.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.875 9.000 -6.691 1.00 0.00 H new ATOM 560 N THR A 36 13.613 0.969 -5.686 1.00 0.00 N ATOM 561 CA THR A 36 14.343 -0.260 -5.383 1.00 0.00 C ATOM 562 C THR A 36 13.383 -1.428 -5.175 1.00 0.00 C ATOM 563 O THR A 36 12.193 -1.230 -4.939 1.00 0.00 O ATOM 564 CB THR A 36 15.216 -0.073 -4.138 1.00 0.00 C ATOM 565 OG1 THR A 36 15.831 -1.295 -3.768 1.00 0.00 O ATOM 566 CG2 THR A 36 14.451 0.439 -2.936 1.00 0.00 C ATOM 0 H THR A 36 12.599 0.863 -5.718 1.00 0.00 H new ATOM 0 HA THR A 36 14.985 -0.487 -6.234 1.00 0.00 H new ATOM 0 HB THR A 36 15.958 0.675 -4.418 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.385 -1.154 -2.972 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.131 0.548 -2.091 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.008 1.406 -3.172 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.663 -0.268 -2.678 1.00 0.00 H new ATOM 574 N SER A 37 13.911 -2.647 -5.263 1.00 0.00 N ATOM 575 CA SER A 37 13.100 -3.848 -5.083 1.00 0.00 C ATOM 576 C SER A 37 13.221 -4.379 -3.657 1.00 0.00 C ATOM 577 O SER A 37 13.248 -5.589 -3.430 1.00 0.00 O ATOM 578 CB SER A 37 13.527 -4.926 -6.080 1.00 0.00 C ATOM 579 OG SER A 37 13.105 -4.603 -7.395 1.00 0.00 O ATOM 0 H SER A 37 14.896 -2.829 -5.458 1.00 0.00 H new ATOM 0 HA SER A 37 12.058 -3.585 -5.264 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.611 -5.035 -6.060 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.104 -5.886 -5.785 1.00 0.00 H new ATOM 0 HG SER A 37 13.392 -5.307 -8.013 1.00 0.00 H new ATOM 585 N ASN A 38 13.273 -3.460 -2.704 1.00 0.00 N ATOM 586 CA ASN A 38 13.365 -3.821 -1.296 1.00 0.00 C ATOM 587 C ASN A 38 11.997 -4.219 -0.748 1.00 0.00 C ATOM 588 O ASN A 38 11.170 -3.360 -0.443 1.00 0.00 O ATOM 589 CB ASN A 38 13.958 -2.673 -0.483 1.00 0.00 C ATOM 590 CG ASN A 38 15.462 -2.800 -0.338 1.00 0.00 C ATOM 591 OD1 ASN A 38 16.008 -3.902 -0.386 1.00 0.00 O ATOM 592 ND2 ASN A 38 16.143 -1.673 -0.165 1.00 0.00 N ATOM 0 H ASN A 38 13.253 -2.456 -2.880 1.00 0.00 H new ATOM 0 HA ASN A 38 14.029 -4.681 -1.209 1.00 0.00 H new ATOM 0 HB2 ASN A 38 13.719 -1.725 -0.965 1.00 0.00 H new ATOM 0 HB3 ASN A 38 13.499 -2.653 0.505 1.00 0.00 H new ATOM 0 HD21 ASN A 38 17.158 -1.700 -0.066 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.651 -0.780 -0.131 1.00 0.00 H new ATOM 599 N GLU A 39 11.758 -5.522 -0.624 1.00 0.00 N ATOM 600 CA GLU A 39 10.480 -6.018 -0.116 1.00 0.00 C ATOM 601 C GLU A 39 10.165 -5.417 1.250 1.00 0.00 C ATOM 602 O GLU A 39 9.002 -5.214 1.597 1.00 0.00 O ATOM 603 CB GLU A 39 10.498 -7.546 -0.023 1.00 0.00 C ATOM 604 CG GLU A 39 9.589 -8.226 -1.036 1.00 0.00 C ATOM 605 CD GLU A 39 10.178 -8.236 -2.432 1.00 0.00 C ATOM 606 OE1 GLU A 39 10.970 -7.324 -2.748 1.00 0.00 O ATOM 607 OE2 GLU A 39 9.847 -9.156 -3.210 1.00 0.00 O ATOM 0 H GLU A 39 12.429 -6.251 -0.867 1.00 0.00 H new ATOM 0 HA GLU A 39 9.700 -5.714 -0.815 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.519 -7.899 -0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.197 -7.845 0.981 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.400 -9.251 -0.718 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.626 -7.715 -1.055 1.00 0.00 H new ATOM 614 N GLU A 40 11.209 -5.125 2.014 1.00 0.00 N ATOM 615 CA GLU A 40 11.040 -4.534 3.336 1.00 0.00 C ATOM 616 C GLU A 40 10.891 -3.018 3.238 1.00 0.00 C ATOM 617 O GLU A 40 10.424 -2.370 4.171 1.00 0.00 O ATOM 618 CB GLU A 40 12.219 -4.899 4.234 1.00 0.00 C ATOM 619 CG GLU A 40 11.990 -6.164 5.043 1.00 0.00 C ATOM 620 CD GLU A 40 12.644 -7.379 4.417 1.00 0.00 C ATOM 621 OE1 GLU A 40 13.867 -7.331 4.169 1.00 0.00 O ATOM 622 OE2 GLU A 40 11.932 -8.374 4.173 1.00 0.00 O ATOM 0 H GLU A 40 12.179 -5.287 1.743 1.00 0.00 H new ATOM 0 HA GLU A 40 10.128 -4.936 3.777 1.00 0.00 H new ATOM 0 HB2 GLU A 40 13.110 -5.026 3.619 1.00 0.00 H new ATOM 0 HB3 GLU A 40 12.418 -4.072 4.915 1.00 0.00 H new ATOM 0 HG2 GLU A 40 12.382 -6.023 6.050 1.00 0.00 H new ATOM 0 HG3 GLU A 40 10.919 -6.341 5.139 1.00 0.00 H new ATOM 629 N ALA A 41 11.299 -2.463 2.102 1.00 0.00 N ATOM 630 CA ALA A 41 11.218 -1.027 1.868 1.00 0.00 C ATOM 631 C ALA A 41 9.811 -0.597 1.484 1.00 0.00 C ATOM 632 O ALA A 41 9.149 0.146 2.209 1.00 0.00 O ATOM 633 CB ALA A 41 12.177 -0.635 0.761 1.00 0.00 C ATOM 0 H ALA A 41 11.692 -2.992 1.323 1.00 0.00 H new ATOM 0 HA ALA A 41 11.486 -0.525 2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 41 12.114 0.439 0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.194 -0.897 1.051 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.913 -1.165 -0.154 1.00 0.00 H new ATOM 639 N ALA A 42 9.374 -1.054 0.320 1.00 0.00 N ATOM 640 CA ALA A 42 8.060 -0.710 -0.192 1.00 0.00 C ATOM 641 C ALA A 42 6.957 -1.346 0.637 1.00 0.00 C ATOM 642 O ALA A 42 5.912 -0.742 0.852 1.00 0.00 O ATOM 643 CB ALA A 42 7.941 -1.115 -1.653 1.00 0.00 C ATOM 0 H ALA A 42 9.915 -1.667 -0.289 1.00 0.00 H new ATOM 0 HA ALA A 42 7.942 0.371 -0.119 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.951 -0.851 -2.024 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.699 -0.593 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.088 -2.191 -1.745 1.00 0.00 H new ATOM 649 N GLY A 43 7.194 -2.555 1.126 1.00 0.00 N ATOM 650 CA GLY A 43 6.195 -3.212 1.940 1.00 0.00 C ATOM 651 C GLY A 43 5.948 -2.463 3.232 1.00 0.00 C ATOM 652 O GLY A 43 4.844 -2.491 3.775 1.00 0.00 O ATOM 0 H GLY A 43 8.051 -3.087 0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.263 -3.290 1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.519 -4.228 2.164 1.00 0.00 H new ATOM 656 N LYS A 44 6.982 -1.787 3.720 1.00 0.00 N ATOM 657 CA LYS A 44 6.878 -1.019 4.956 1.00 0.00 C ATOM 658 C LYS A 44 6.061 0.252 4.749 1.00 0.00 C ATOM 659 O LYS A 44 4.947 0.380 5.260 1.00 0.00 O ATOM 660 CB LYS A 44 8.270 -0.658 5.481 1.00 0.00 C ATOM 661 CG LYS A 44 8.550 -1.197 6.875 1.00 0.00 C ATOM 662 CD LYS A 44 7.716 -0.481 7.929 1.00 0.00 C ATOM 663 CE LYS A 44 7.096 -1.459 8.913 1.00 0.00 C ATOM 664 NZ LYS A 44 5.752 -1.918 8.468 1.00 0.00 N ATOM 0 H LYS A 44 7.901 -1.755 3.279 1.00 0.00 H new ATOM 0 HA LYS A 44 6.367 -1.642 5.690 1.00 0.00 H new ATOM 0 HB2 LYS A 44 9.021 -1.045 4.793 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.376 0.427 5.491 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.335 -2.265 6.903 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.609 -1.079 7.106 1.00 0.00 H new ATOM 0 HD2 LYS A 44 8.342 0.230 8.468 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.928 0.094 7.442 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.753 -2.321 9.031 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.012 -0.986 9.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.307 -2.474 9.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 5.158 -1.093 8.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.851 -2.508 7.618 1.00 0.00 H new ATOM 678 N ILE A 45 6.633 1.198 4.011 1.00 0.00 N ATOM 679 CA ILE A 45 5.967 2.469 3.759 1.00 0.00 C ATOM 680 C ILE A 45 4.582 2.278 3.149 1.00 0.00 C ATOM 681 O ILE A 45 3.654 3.026 3.458 1.00 0.00 O ATOM 682 CB ILE A 45 6.816 3.397 2.872 1.00 0.00 C ATOM 683 CG1 ILE A 45 6.957 2.861 1.451 1.00 0.00 C ATOM 684 CG2 ILE A 45 8.190 3.600 3.491 1.00 0.00 C ATOM 685 CD1 ILE A 45 7.785 3.773 0.571 1.00 0.00 C ATOM 0 H ILE A 45 7.553 1.108 3.579 1.00 0.00 H new ATOM 0 HA ILE A 45 5.845 2.947 4.731 1.00 0.00 H new ATOM 0 HB ILE A 45 6.298 4.354 2.812 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.418 1.874 1.482 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.967 2.737 1.012 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.782 4.258 2.855 1.00 0.00 H new ATOM 0 HG22 ILE A 45 8.082 4.050 4.478 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.693 2.637 3.585 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.856 3.347 -0.430 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.312 4.753 0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.785 3.876 0.993 1.00 0.00 H new ATOM 697 N THR A 46 4.436 1.262 2.308 1.00 0.00 N ATOM 698 CA THR A 46 3.139 0.973 1.697 1.00 0.00 C ATOM 699 C THR A 46 2.126 0.637 2.782 1.00 0.00 C ATOM 700 O THR A 46 0.935 0.913 2.641 1.00 0.00 O ATOM 701 CB THR A 46 3.235 -0.185 0.701 1.00 0.00 C ATOM 702 OG1 THR A 46 4.132 0.128 -0.341 1.00 0.00 O ATOM 703 CG2 THR A 46 1.910 -0.542 0.060 1.00 0.00 C ATOM 0 H THR A 46 5.188 0.629 2.034 1.00 0.00 H new ATOM 0 HA THR A 46 2.816 1.860 1.151 1.00 0.00 H new ATOM 0 HB THR A 46 3.581 -1.037 1.287 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.957 -0.390 -0.229 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.053 -1.370 -0.634 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.199 -0.835 0.833 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.523 0.322 -0.481 1.00 0.00 H new ATOM 711 N GLY A 47 2.610 0.046 3.874 1.00 0.00 N ATOM 712 CA GLY A 47 1.732 -0.308 4.971 1.00 0.00 C ATOM 713 C GLY A 47 1.076 0.916 5.572 1.00 0.00 C ATOM 714 O GLY A 47 -0.048 0.850 6.067 1.00 0.00 O ATOM 0 H GLY A 47 3.592 -0.192 4.015 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.965 -0.997 4.617 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.301 -0.832 5.739 1.00 0.00 H new ATOM 718 N MET A 48 1.776 2.044 5.506 1.00 0.00 N ATOM 719 CA MET A 48 1.244 3.294 6.024 1.00 0.00 C ATOM 720 C MET A 48 0.181 3.831 5.076 1.00 0.00 C ATOM 721 O MET A 48 -0.875 4.293 5.508 1.00 0.00 O ATOM 722 CB MET A 48 2.363 4.314 6.208 1.00 0.00 C ATOM 723 CG MET A 48 3.192 4.069 7.456 1.00 0.00 C ATOM 724 SD MET A 48 4.585 2.965 7.161 1.00 0.00 S ATOM 725 CE MET A 48 5.889 4.155 6.876 1.00 0.00 C ATOM 0 H MET A 48 2.709 2.116 5.100 1.00 0.00 H new ATOM 0 HA MET A 48 0.789 3.111 6.997 1.00 0.00 H new ATOM 0 HB2 MET A 48 3.015 4.290 5.335 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.931 5.314 6.256 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.563 5.022 7.834 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.555 3.644 8.232 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.852 3.645 6.872 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.732 4.643 5.914 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.878 4.903 7.669 1.00 0.00 H new ATOM 735 N ILE A 49 0.454 3.738 3.776 1.00 0.00 N ATOM 736 CA ILE A 49 -0.494 4.183 2.761 1.00 0.00 C ATOM 737 C ILE A 49 -1.589 3.130 2.560 1.00 0.00 C ATOM 738 O ILE A 49 -2.460 3.273 1.705 1.00 0.00 O ATOM 739 CB ILE A 49 0.211 4.459 1.414 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.431 5.359 1.628 1.00 0.00 C ATOM 741 CG2 ILE A 49 -0.749 5.099 0.420 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.634 4.951 0.804 1.00 0.00 C ATOM 0 H ILE A 49 1.324 3.358 3.403 1.00 0.00 H new ATOM 0 HA ILE A 49 -0.942 5.113 3.112 1.00 0.00 H new ATOM 0 HB ILE A 49 0.544 3.506 1.002 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.163 6.386 1.381 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.702 5.345 2.684 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.230 5.284 -0.520 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.591 4.429 0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.115 6.043 0.824 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.461 5.632 1.006 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.928 3.935 1.068 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.380 4.992 -0.255 1.00 0.00 H new ATOM 754 N LEU A 50 -1.548 2.078 3.384 1.00 0.00 N ATOM 755 CA LEU A 50 -2.538 1.010 3.325 1.00 0.00 C ATOM 756 C LEU A 50 -3.858 1.456 3.959 1.00 0.00 C ATOM 757 O LEU A 50 -4.748 0.642 4.200 1.00 0.00 O ATOM 758 CB LEU A 50 -2.008 -0.233 4.045 1.00 0.00 C ATOM 759 CG LEU A 50 -2.056 -1.530 3.237 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.495 -1.940 2.965 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.286 -1.372 1.933 1.00 0.00 C ATOM 0 H LEU A 50 -0.834 1.948 4.101 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.723 0.770 2.278 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.976 -0.048 4.341 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.582 -0.374 4.961 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.583 -2.319 3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.507 -2.865 2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.014 -2.095 3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.997 -1.154 2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.330 -2.304 1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.730 -0.570 1.343 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.246 -1.129 2.152 1.00 0.00 H new ATOM 773 N ASP A 51 -3.979 2.754 4.226 1.00 0.00 N ATOM 774 CA ASP A 51 -5.186 3.298 4.825 1.00 0.00 C ATOM 775 C ASP A 51 -6.245 3.577 3.760 1.00 0.00 C ATOM 776 O ASP A 51 -7.431 3.681 4.069 1.00 0.00 O ATOM 777 CB ASP A 51 -4.863 4.579 5.598 1.00 0.00 C ATOM 778 CG ASP A 51 -4.387 5.698 4.691 1.00 0.00 C ATOM 779 OD1 ASP A 51 -3.164 5.796 4.461 1.00 0.00 O ATOM 780 OD2 ASP A 51 -5.238 6.477 4.212 1.00 0.00 O ATOM 0 H ASP A 51 -3.254 3.445 4.036 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.586 2.558 5.518 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.750 4.907 6.140 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.095 4.367 6.342 1.00 0.00 H new ATOM 785 N LEU A 52 -5.817 3.692 2.503 1.00 0.00 N ATOM 786 CA LEU A 52 -6.752 3.951 1.413 1.00 0.00 C ATOM 787 C LEU A 52 -7.495 2.673 1.037 1.00 0.00 C ATOM 788 O LEU A 52 -6.879 1.618 0.880 1.00 0.00 O ATOM 789 CB LEU A 52 -6.012 4.504 0.189 1.00 0.00 C ATOM 790 CG LEU A 52 -5.396 5.901 0.348 1.00 0.00 C ATOM 791 CD1 LEU A 52 -6.365 6.865 1.019 1.00 0.00 C ATOM 792 CD2 LEU A 52 -4.093 5.828 1.126 1.00 0.00 C ATOM 0 H LEU A 52 -4.841 3.611 2.218 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.474 4.694 1.751 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.217 3.807 -0.076 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.707 4.529 -0.650 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.184 6.283 -0.651 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.896 7.844 1.115 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -7.268 6.953 0.414 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -6.626 6.489 2.008 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.673 6.829 1.227 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.283 5.412 2.116 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.387 5.190 0.594 1.00 0.00 H new ATOM 804 N PRO A 53 -8.832 2.738 0.880 1.00 0.00 N ATOM 805 CA PRO A 53 -9.628 1.564 0.516 1.00 0.00 C ATOM 806 C PRO A 53 -9.080 0.894 -0.739 1.00 0.00 C ATOM 807 O PRO A 53 -8.171 1.420 -1.370 1.00 0.00 O ATOM 808 CB PRO A 53 -11.027 2.133 0.267 1.00 0.00 C ATOM 809 CG PRO A 53 -11.067 3.403 1.043 1.00 0.00 C ATOM 810 CD PRO A 53 -9.664 3.945 1.035 1.00 0.00 C ATOM 0 HA PRO A 53 -9.617 0.795 1.288 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.197 2.313 -0.794 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -11.800 1.441 0.601 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -11.761 4.113 0.592 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.410 3.226 2.062 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.509 4.647 0.216 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.433 4.476 1.958 1.00 0.00 H new ATOM 818 N PRO A 54 -9.612 -0.279 -1.114 1.00 0.00 N ATOM 819 CA PRO A 54 -9.145 -1.012 -2.299 1.00 0.00 C ATOM 820 C PRO A 54 -9.322 -0.221 -3.595 1.00 0.00 C ATOM 821 O PRO A 54 -8.346 0.115 -4.266 1.00 0.00 O ATOM 822 CB PRO A 54 -10.016 -2.271 -2.314 1.00 0.00 C ATOM 823 CG PRO A 54 -10.546 -2.395 -0.926 1.00 0.00 C ATOM 824 CD PRO A 54 -10.690 -0.992 -0.415 1.00 0.00 C ATOM 0 HA PRO A 54 -8.076 -1.219 -2.244 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.826 -2.181 -3.038 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.434 -3.149 -2.593 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.505 -2.914 -0.919 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -9.867 -2.972 -0.298 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.669 -0.575 -0.649 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -10.573 -0.942 0.668 1.00 0.00 H new ATOM 832 N GLN A 55 -10.567 0.075 -3.945 1.00 0.00 N ATOM 833 CA GLN A 55 -10.851 0.832 -5.161 1.00 0.00 C ATOM 834 C GLN A 55 -10.555 2.318 -4.968 1.00 0.00 C ATOM 835 O GLN A 55 -10.067 2.988 -5.877 1.00 0.00 O ATOM 836 CB GLN A 55 -12.307 0.648 -5.592 1.00 0.00 C ATOM 837 CG GLN A 55 -12.812 -0.780 -5.469 1.00 0.00 C ATOM 838 CD GLN A 55 -14.016 -1.045 -6.351 1.00 0.00 C ATOM 839 OE1 GLN A 55 -15.141 -0.672 -6.017 1.00 0.00 O ATOM 840 NE2 GLN A 55 -13.786 -1.695 -7.486 1.00 0.00 N ATOM 0 H GLN A 55 -11.392 -0.194 -3.410 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.199 0.445 -5.944 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.939 1.299 -4.988 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.412 0.972 -6.627 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -12.011 -1.470 -5.735 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -13.074 -0.982 -4.430 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -12.838 -1.986 -7.724 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -14.558 -1.903 -8.120 1.00 0.00 H new ATOM 849 N GLU A 56 -10.871 2.828 -3.780 1.00 0.00 N ATOM 850 CA GLU A 56 -10.659 4.239 -3.467 1.00 0.00 C ATOM 851 C GLU A 56 -9.177 4.610 -3.475 1.00 0.00 C ATOM 852 O GLU A 56 -8.832 5.788 -3.544 1.00 0.00 O ATOM 853 CB GLU A 56 -11.269 4.582 -2.108 1.00 0.00 C ATOM 854 CG GLU A 56 -11.327 6.075 -1.829 1.00 0.00 C ATOM 855 CD GLU A 56 -12.568 6.473 -1.056 1.00 0.00 C ATOM 856 OE1 GLU A 56 -12.654 6.137 0.142 1.00 0.00 O ATOM 857 OE2 GLU A 56 -13.455 7.122 -1.651 1.00 0.00 O ATOM 0 H GLU A 56 -11.275 2.284 -3.017 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.154 4.819 -4.246 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.277 4.171 -2.057 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.687 4.096 -1.325 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -10.442 6.371 -1.266 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -11.301 6.619 -2.773 1.00 0.00 H new ATOM 864 N VAL A 57 -8.303 3.610 -3.419 1.00 0.00 N ATOM 865 CA VAL A 57 -6.867 3.868 -3.435 1.00 0.00 C ATOM 866 C VAL A 57 -6.355 3.948 -4.868 1.00 0.00 C ATOM 867 O VAL A 57 -5.360 4.616 -5.145 1.00 0.00 O ATOM 868 CB VAL A 57 -6.067 2.796 -2.658 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.149 1.436 -3.339 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.617 3.229 -2.492 1.00 0.00 C ATOM 0 H VAL A 57 -8.559 2.624 -3.363 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.714 4.824 -2.935 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.516 2.697 -1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.576 0.707 -2.766 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.190 1.118 -3.392 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.740 1.508 -4.347 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.069 2.463 -1.943 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.164 3.366 -3.474 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.579 4.168 -1.940 1.00 0.00 H new ATOM 880 N PHE A 58 -7.051 3.259 -5.773 1.00 0.00 N ATOM 881 CA PHE A 58 -6.679 3.242 -7.188 1.00 0.00 C ATOM 882 C PHE A 58 -6.318 4.645 -7.688 1.00 0.00 C ATOM 883 O PHE A 58 -5.245 4.848 -8.253 1.00 0.00 O ATOM 884 CB PHE A 58 -7.819 2.673 -8.046 1.00 0.00 C ATOM 885 CG PHE A 58 -8.033 1.188 -7.923 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.427 0.449 -6.918 1.00 0.00 C ATOM 887 CD2 PHE A 58 -8.857 0.534 -8.827 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.640 -0.916 -6.819 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.072 -0.824 -8.735 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.466 -1.551 -7.732 1.00 0.00 C ATOM 0 H PHE A 58 -7.877 2.704 -5.550 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.803 2.601 -7.283 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.745 3.181 -7.775 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.619 2.910 -9.091 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.783 0.943 -6.206 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.337 1.097 -9.614 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.164 -1.483 -6.033 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -9.715 -1.319 -9.448 1.00 0.00 H new ATOM 0 HZ PHE A 58 -8.635 -2.615 -7.658 1.00 0.00 H new ATOM 900 N PRO A 59 -7.207 5.639 -7.488 1.00 0.00 N ATOM 901 CA PRO A 59 -6.958 7.015 -7.931 1.00 0.00 C ATOM 902 C PRO A 59 -5.675 7.589 -7.345 1.00 0.00 C ATOM 903 O PRO A 59 -4.951 8.328 -8.011 1.00 0.00 O ATOM 904 CB PRO A 59 -8.172 7.794 -7.413 1.00 0.00 C ATOM 905 CG PRO A 59 -9.232 6.766 -7.216 1.00 0.00 C ATOM 906 CD PRO A 59 -8.516 5.506 -6.820 1.00 0.00 C ATOM 0 HA PRO A 59 -6.832 7.071 -9.012 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.942 8.308 -6.480 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.487 8.555 -8.127 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.936 7.074 -6.443 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.807 6.618 -8.130 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.410 5.426 -5.738 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.050 4.617 -7.154 1.00 0.00 H new ATOM 914 N LEU A 60 -5.405 7.246 -6.094 1.00 0.00 N ATOM 915 CA LEU A 60 -4.213 7.727 -5.408 1.00 0.00 C ATOM 916 C LEU A 60 -2.960 7.073 -5.979 1.00 0.00 C ATOM 917 O LEU A 60 -1.996 7.754 -6.331 1.00 0.00 O ATOM 918 CB LEU A 60 -4.322 7.438 -3.906 1.00 0.00 C ATOM 919 CG LEU A 60 -3.007 7.528 -3.119 1.00 0.00 C ATOM 920 CD1 LEU A 60 -3.035 8.698 -2.159 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.744 6.234 -2.365 1.00 0.00 C ATOM 0 H LEU A 60 -5.997 6.635 -5.531 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.137 8.804 -5.560 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.035 8.138 -3.470 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.736 6.438 -3.775 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.197 7.686 -3.831 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.093 8.742 -1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.174 9.624 -2.717 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.858 8.572 -1.455 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.807 6.318 -1.814 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.560 6.047 -1.667 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.675 5.408 -3.073 1.00 0.00 H new ATOM 933 N LEU A 61 -2.971 5.750 -6.039 1.00 0.00 N ATOM 934 CA LEU A 61 -1.829 4.994 -6.539 1.00 0.00 C ATOM 935 C LEU A 61 -1.551 5.266 -8.019 1.00 0.00 C ATOM 936 O LEU A 61 -0.496 4.886 -8.529 1.00 0.00 O ATOM 937 CB LEU A 61 -2.047 3.495 -6.327 1.00 0.00 C ATOM 938 CG LEU A 61 -3.427 2.975 -6.733 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.417 2.502 -8.177 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.870 1.853 -5.805 1.00 0.00 C ATOM 0 H LEU A 61 -3.761 5.174 -5.747 1.00 0.00 H new ATOM 0 HA LEU A 61 -0.959 5.326 -5.972 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.290 2.950 -6.892 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.885 3.266 -5.274 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.141 3.794 -6.646 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.408 2.136 -8.447 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.147 3.332 -8.830 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.690 1.698 -8.292 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.854 1.496 -6.110 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.154 1.033 -5.858 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.920 2.225 -4.782 1.00 0.00 H new ATOM 952 N GLU A 62 -2.488 5.912 -8.711 1.00 0.00 N ATOM 953 CA GLU A 62 -2.307 6.205 -10.131 1.00 0.00 C ATOM 954 C GLU A 62 -1.970 7.676 -10.360 1.00 0.00 C ATOM 955 O GLU A 62 -1.543 8.059 -11.451 1.00 0.00 O ATOM 956 CB GLU A 62 -3.568 5.832 -10.920 1.00 0.00 C ATOM 957 CG GLU A 62 -4.757 6.737 -10.646 1.00 0.00 C ATOM 958 CD GLU A 62 -5.866 6.562 -11.665 1.00 0.00 C ATOM 959 OE1 GLU A 62 -5.664 6.953 -12.834 1.00 0.00 O ATOM 960 OE2 GLU A 62 -6.934 6.034 -11.294 1.00 0.00 O ATOM 0 H GLU A 62 -3.370 6.239 -8.317 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.469 5.605 -10.486 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.340 5.861 -11.985 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.843 4.805 -10.681 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.147 6.528 -9.650 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.427 7.776 -10.648 1.00 0.00 H new ATOM 967 N SER A 63 -2.163 8.497 -9.334 1.00 0.00 N ATOM 968 CA SER A 63 -1.878 9.922 -9.436 1.00 0.00 C ATOM 969 C SER A 63 -0.587 10.266 -8.700 1.00 0.00 C ATOM 970 O SER A 63 -0.487 10.093 -7.485 1.00 0.00 O ATOM 971 CB SER A 63 -3.042 10.732 -8.866 1.00 0.00 C ATOM 972 OG SER A 63 -2.835 12.123 -9.033 1.00 0.00 O ATOM 0 H SER A 63 -2.515 8.200 -8.424 1.00 0.00 H new ATOM 0 HA SER A 63 -1.752 10.175 -10.489 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.968 10.439 -9.361 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.161 10.505 -7.807 1.00 0.00 H new ATOM 0 HG SER A 63 -3.597 12.614 -8.660 1.00 0.00 H new ATOM 978 N ASP A 64 0.404 10.752 -9.444 1.00 0.00 N ATOM 979 CA ASP A 64 1.693 11.116 -8.866 1.00 0.00 C ATOM 980 C ASP A 64 1.526 12.115 -7.722 1.00 0.00 C ATOM 981 O ASP A 64 1.973 11.870 -6.601 1.00 0.00 O ATOM 982 CB ASP A 64 2.609 11.706 -9.940 1.00 0.00 C ATOM 983 CG ASP A 64 4.066 11.699 -9.520 1.00 0.00 C ATOM 984 OD1 ASP A 64 4.338 11.905 -8.319 1.00 0.00 O ATOM 985 OD2 ASP A 64 4.936 11.491 -10.393 1.00 0.00 O ATOM 0 H ASP A 64 0.337 10.903 -10.451 1.00 0.00 H new ATOM 0 HA ASP A 64 2.146 10.209 -8.465 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.496 11.137 -10.863 1.00 0.00 H new ATOM 0 HB3 ASP A 64 2.300 12.729 -10.156 1.00 0.00 H new ATOM 990 N GLU A 65 0.882 13.242 -8.014 1.00 0.00 N ATOM 991 CA GLU A 65 0.659 14.279 -7.010 1.00 0.00 C ATOM 992 C GLU A 65 -0.050 13.714 -5.779 1.00 0.00 C ATOM 993 O GLU A 65 0.420 13.875 -4.652 1.00 0.00 O ATOM 994 CB GLU A 65 -0.157 15.425 -7.613 1.00 0.00 C ATOM 995 CG GLU A 65 0.589 16.748 -7.648 1.00 0.00 C ATOM 996 CD GLU A 65 -0.331 17.942 -7.477 1.00 0.00 C ATOM 997 OE1 GLU A 65 -1.349 17.809 -6.766 1.00 0.00 O ATOM 998 OE2 GLU A 65 -0.034 19.008 -8.055 1.00 0.00 O ATOM 0 H GLU A 65 0.506 13.460 -8.937 1.00 0.00 H new ATOM 0 HA GLU A 65 1.630 14.659 -6.692 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.451 15.156 -8.627 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.074 15.549 -7.037 1.00 0.00 H new ATOM 0 HG2 GLU A 65 1.341 16.758 -6.859 1.00 0.00 H new ATOM 0 HG3 GLU A 65 1.120 16.836 -8.596 1.00 0.00 H new ATOM 1005 N LEU A 66 -1.178 13.048 -6.003 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.950 12.450 -4.919 1.00 0.00 C ATOM 1007 C LEU A 66 -1.100 11.462 -4.130 1.00 0.00 C ATOM 1008 O LEU A 66 -1.277 11.291 -2.923 1.00 0.00 O ATOM 1009 CB LEU A 66 -3.184 11.739 -5.485 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.509 12.079 -4.802 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.530 11.533 -3.384 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.746 13.583 -4.809 1.00 0.00 C ATOM 0 H LEU A 66 -1.580 12.908 -6.930 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.269 13.246 -4.246 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.268 11.982 -6.544 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.025 10.663 -5.416 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.318 11.608 -5.361 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.480 11.784 -2.912 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.412 10.450 -3.409 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.713 11.974 -2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.694 13.804 -4.318 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.936 14.081 -4.276 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.778 13.942 -5.838 1.00 0.00 H new ATOM 1024 N PHE A 67 -0.176 10.813 -4.828 1.00 0.00 N ATOM 1025 CA PHE A 67 0.708 9.835 -4.208 1.00 0.00 C ATOM 1026 C PHE A 67 1.778 10.511 -3.360 1.00 0.00 C ATOM 1027 O PHE A 67 1.964 10.169 -2.195 1.00 0.00 O ATOM 1028 CB PHE A 67 1.371 8.965 -5.274 1.00 0.00 C ATOM 1029 CG PHE A 67 1.700 7.587 -4.782 1.00 0.00 C ATOM 1030 CD1 PHE A 67 0.720 6.612 -4.726 1.00 0.00 C ATOM 1031 CD2 PHE A 67 2.983 7.268 -4.369 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.012 5.342 -4.268 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.281 6.003 -3.907 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.295 5.037 -3.857 1.00 0.00 C ATOM 0 H PHE A 67 -0.020 10.947 -5.827 1.00 0.00 H new ATOM 0 HA PHE A 67 0.099 9.208 -3.556 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.709 8.889 -6.137 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.285 9.451 -5.615 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -0.285 6.847 -5.044 1.00 0.00 H new ATOM 0 HD2 PHE A 67 3.759 8.018 -4.409 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.239 4.589 -4.231 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.285 5.768 -3.585 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.527 4.045 -3.497 1.00 0.00 H new ATOM 1044 N GLU A 68 2.482 11.470 -3.955 1.00 0.00 N ATOM 1045 CA GLU A 68 3.542 12.192 -3.257 1.00 0.00 C ATOM 1046 C GLU A 68 3.122 12.569 -1.837 1.00 0.00 C ATOM 1047 O GLU A 68 3.888 12.394 -0.893 1.00 0.00 O ATOM 1048 CB GLU A 68 3.927 13.450 -4.041 1.00 0.00 C ATOM 1049 CG GLU A 68 4.722 13.156 -5.304 1.00 0.00 C ATOM 1050 CD GLU A 68 5.780 14.206 -5.587 1.00 0.00 C ATOM 1051 OE1 GLU A 68 6.243 14.853 -4.625 1.00 0.00 O ATOM 1052 OE2 GLU A 68 6.145 14.379 -6.769 1.00 0.00 O ATOM 0 H GLU A 68 2.337 11.766 -4.920 1.00 0.00 H new ATOM 0 HA GLU A 68 4.406 11.531 -3.187 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.021 13.993 -4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.513 14.106 -3.397 1.00 0.00 H new ATOM 0 HG2 GLU A 68 5.200 12.181 -5.209 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.040 13.095 -6.152 1.00 0.00 H new ATOM 1059 N GLN A 69 1.905 13.089 -1.694 1.00 0.00 N ATOM 1060 CA GLN A 69 1.392 13.494 -0.384 1.00 0.00 C ATOM 1061 C GLN A 69 1.302 12.309 0.575 1.00 0.00 C ATOM 1062 O GLN A 69 1.917 12.314 1.641 1.00 0.00 O ATOM 1063 CB GLN A 69 0.020 14.153 -0.528 1.00 0.00 C ATOM 1064 CG GLN A 69 -0.162 15.364 0.371 1.00 0.00 C ATOM 1065 CD GLN A 69 -1.551 15.443 0.972 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -1.722 15.328 2.185 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -2.551 15.643 0.122 1.00 0.00 N ATOM 0 H GLN A 69 1.256 13.240 -2.466 1.00 0.00 H new ATOM 0 HA GLN A 69 2.095 14.215 0.035 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.123 14.455 -1.566 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.753 13.420 -0.299 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.575 15.330 1.173 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.033 16.270 -0.203 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.362 15.732 -0.876 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -3.509 15.707 0.467 1.00 0.00 H new ATOM 1076 N HIS A 70 0.523 11.303 0.196 1.00 0.00 N ATOM 1077 CA HIS A 70 0.351 10.124 1.038 1.00 0.00 C ATOM 1078 C HIS A 70 1.681 9.401 1.211 1.00 0.00 C ATOM 1079 O HIS A 70 2.090 9.092 2.330 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.696 9.181 0.438 1.00 0.00 C ATOM 1081 CG HIS A 70 -2.045 9.308 1.076 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.374 8.711 2.277 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -3.154 9.976 0.678 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.623 9.006 2.589 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -4.118 9.772 1.637 1.00 0.00 N ATOM 0 H HIS A 70 0.004 11.279 -0.682 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.001 10.447 2.018 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.787 9.382 -0.629 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.349 8.153 0.540 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -3.261 10.560 -0.224 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -4.149 8.676 3.473 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -5.064 10.152 1.615 1.00 0.00 H new ATOM 1093 N TYR A 71 2.352 9.134 0.097 1.00 0.00 N ATOM 1094 CA TYR A 71 3.640 8.452 0.118 1.00 0.00 C ATOM 1095 C TYR A 71 4.726 9.323 0.765 1.00 0.00 C ATOM 1096 O TYR A 71 5.817 8.836 1.063 1.00 0.00 O ATOM 1097 CB TYR A 71 4.034 8.054 -1.312 1.00 0.00 C ATOM 1098 CG TYR A 71 5.524 7.940 -1.551 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.263 6.903 -0.997 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.187 8.872 -2.338 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.623 6.800 -1.219 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.544 8.776 -2.568 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.259 7.738 -2.005 1.00 0.00 C ATOM 1104 OH TYR A 71 9.613 7.639 -2.233 1.00 0.00 O ATOM 0 H TYR A 71 2.023 9.381 -0.836 1.00 0.00 H new ATOM 0 HA TYR A 71 3.547 7.552 0.726 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.568 7.098 -1.549 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.624 8.789 -2.005 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.767 6.166 -0.383 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.631 9.686 -2.778 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.185 5.989 -0.779 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.044 9.508 -3.185 1.00 0.00 H new ATOM 0 HH TYR A 71 9.903 8.378 -2.808 1.00 0.00 H new ATOM 1114 N LYS A 72 4.427 10.604 0.990 1.00 0.00 N ATOM 1115 CA LYS A 72 5.393 11.510 1.611 1.00 0.00 C ATOM 1116 C LYS A 72 5.668 11.082 3.047 1.00 0.00 C ATOM 1117 O LYS A 72 6.798 10.753 3.406 1.00 0.00 O ATOM 1118 CB LYS A 72 4.890 12.959 1.590 1.00 0.00 C ATOM 1119 CG LYS A 72 5.854 13.922 0.914 1.00 0.00 C ATOM 1120 CD LYS A 72 5.359 15.359 0.982 1.00 0.00 C ATOM 1121 CE LYS A 72 4.013 15.516 0.296 1.00 0.00 C ATOM 1122 NZ LYS A 72 3.867 16.851 -0.348 1.00 0.00 N ATOM 0 H LYS A 72 3.532 11.034 0.754 1.00 0.00 H new ATOM 0 HA LYS A 72 6.317 11.459 1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.930 12.995 1.075 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.715 13.290 2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.832 13.852 1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.986 13.632 -0.128 1.00 0.00 H new ATOM 0 HD2 LYS A 72 5.276 15.668 2.024 1.00 0.00 H new ATOM 0 HD3 LYS A 72 6.088 16.019 0.511 1.00 0.00 H new ATOM 0 HE2 LYS A 72 3.896 14.736 -0.456 1.00 0.00 H new ATOM 0 HE3 LYS A 72 3.216 15.377 1.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 2.935 16.916 -0.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 3.952 17.596 0.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 4.612 16.975 -1.063 1.00 0.00 H new ATOM 1136 N GLU A 73 4.623 11.093 3.866 1.00 0.00 N ATOM 1137 CA GLU A 73 4.743 10.708 5.266 1.00 0.00 C ATOM 1138 C GLU A 73 5.419 9.346 5.393 1.00 0.00 C ATOM 1139 O GLU A 73 6.207 9.113 6.311 1.00 0.00 O ATOM 1140 CB GLU A 73 3.360 10.671 5.921 1.00 0.00 C ATOM 1141 CG GLU A 73 3.296 11.394 7.256 1.00 0.00 C ATOM 1142 CD GLU A 73 1.875 11.728 7.669 1.00 0.00 C ATOM 1143 OE1 GLU A 73 1.011 10.826 7.615 1.00 0.00 O ATOM 1144 OE2 GLU A 73 1.625 12.892 8.047 1.00 0.00 O ATOM 0 H GLU A 73 3.681 11.365 3.583 1.00 0.00 H new ATOM 0 HA GLU A 73 5.359 11.448 5.776 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.634 11.117 5.241 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.064 9.632 6.066 1.00 0.00 H new ATOM 0 HG2 GLU A 73 3.758 10.773 8.024 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.879 12.313 7.196 1.00 0.00 H new ATOM 1151 N ALA A 74 5.110 8.451 4.461 1.00 0.00 N ATOM 1152 CA ALA A 74 5.688 7.118 4.466 1.00 0.00 C ATOM 1153 C ALA A 74 7.158 7.156 4.061 1.00 0.00 C ATOM 1154 O ALA A 74 7.953 6.328 4.502 1.00 0.00 O ATOM 1155 CB ALA A 74 4.904 6.205 3.539 1.00 0.00 C ATOM 0 H ALA A 74 4.462 8.627 3.693 1.00 0.00 H new ATOM 0 HA ALA A 74 5.630 6.724 5.481 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.346 5.209 3.550 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.869 6.147 3.876 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.934 6.604 2.525 1.00 0.00 H new ATOM 1161 N SER A 75 7.512 8.128 3.226 1.00 0.00 N ATOM 1162 CA SER A 75 8.890 8.273 2.773 1.00 0.00 C ATOM 1163 C SER A 75 9.815 8.519 3.959 1.00 0.00 C ATOM 1164 O SER A 75 10.812 7.822 4.131 1.00 0.00 O ATOM 1165 CB SER A 75 9.003 9.407 1.756 1.00 0.00 C ATOM 1166 OG SER A 75 10.359 9.698 1.465 1.00 0.00 O ATOM 0 H SER A 75 6.867 8.824 2.851 1.00 0.00 H new ATOM 0 HA SER A 75 9.194 7.347 2.286 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.482 9.131 0.839 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.512 10.299 2.145 1.00 0.00 H new ATOM 0 HG SER A 75 10.404 10.426 0.811 1.00 0.00 H new ATOM 1172 N ALA A 76 9.483 9.507 4.781 1.00 0.00 N ATOM 1173 CA ALA A 76 10.293 9.819 5.955 1.00 0.00 C ATOM 1174 C ALA A 76 10.580 8.554 6.765 1.00 0.00 C ATOM 1175 O ALA A 76 11.683 8.370 7.278 1.00 0.00 O ATOM 1176 CB ALA A 76 9.599 10.860 6.819 1.00 0.00 C ATOM 0 H ALA A 76 8.664 10.103 4.659 1.00 0.00 H new ATOM 0 HA ALA A 76 11.244 10.230 5.616 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.217 11.081 7.690 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.449 11.771 6.240 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.633 10.475 7.147 1.00 0.00 H new ATOM 1182 N ALA A 77 9.583 7.677 6.854 1.00 0.00 N ATOM 1183 CA ALA A 77 9.733 6.417 7.579 1.00 0.00 C ATOM 1184 C ALA A 77 10.495 5.402 6.729 1.00 0.00 C ATOM 1185 O ALA A 77 11.035 4.421 7.238 1.00 0.00 O ATOM 1186 CB ALA A 77 8.377 5.862 7.965 1.00 0.00 C ATOM 0 H ALA A 77 8.664 7.815 6.434 1.00 0.00 H new ATOM 0 HA ALA A 77 10.302 6.609 8.489 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.508 4.924 8.504 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.859 6.578 8.603 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.787 5.685 7.066 1.00 0.00 H new ATOM 1192 N TYR A 78 10.545 5.672 5.429 1.00 0.00 N ATOM 1193 CA TYR A 78 11.251 4.820 4.482 1.00 0.00 C ATOM 1194 C TYR A 78 12.707 4.668 4.905 1.00 0.00 C ATOM 1195 O TYR A 78 13.225 3.559 5.024 1.00 0.00 O ATOM 1196 CB TYR A 78 11.175 5.443 3.081 1.00 0.00 C ATOM 1197 CG TYR A 78 11.432 4.479 1.942 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.373 3.466 2.056 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.730 4.590 0.744 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.609 2.593 1.016 1.00 0.00 C ATOM 1201 CE2 TYR A 78 10.960 3.718 -0.304 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.900 2.722 -0.162 1.00 0.00 C ATOM 1203 OH TYR A 78 12.139 1.855 -1.202 1.00 0.00 O ATOM 0 H TYR A 78 10.099 6.485 5.004 1.00 0.00 H new ATOM 0 HA TYR A 78 10.785 3.835 4.465 1.00 0.00 H new ATOM 0 HB2 TYR A 78 10.187 5.885 2.948 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.899 6.256 3.021 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.930 3.360 2.975 1.00 0.00 H new ATOM 0 HD2 TYR A 78 9.993 5.371 0.632 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.346 1.811 1.122 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.407 3.817 -1.226 1.00 0.00 H new ATOM 0 HH TYR A 78 11.556 2.081 -1.957 1.00 0.00 H new ATOM 1213 N GLU A 79 13.356 5.802 5.130 1.00 0.00 N ATOM 1214 CA GLU A 79 14.756 5.827 5.535 1.00 0.00 C ATOM 1215 C GLU A 79 14.961 5.167 6.895 1.00 0.00 C ATOM 1216 O GLU A 79 15.812 4.291 7.050 1.00 0.00 O ATOM 1217 CB GLU A 79 15.257 7.271 5.576 1.00 0.00 C ATOM 1218 CG GLU A 79 16.279 7.590 4.499 1.00 0.00 C ATOM 1219 CD GLU A 79 16.458 9.080 4.290 1.00 0.00 C ATOM 1220 OE1 GLU A 79 15.463 9.823 4.428 1.00 0.00 O ATOM 1221 OE2 GLU A 79 17.593 9.507 3.992 1.00 0.00 O ATOM 0 H GLU A 79 12.931 6.725 5.038 1.00 0.00 H new ATOM 0 HA GLU A 79 15.328 5.260 4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.407 7.945 5.470 1.00 0.00 H new ATOM 0 HB3 GLU A 79 15.698 7.466 6.553 1.00 0.00 H new ATOM 0 HG2 GLU A 79 17.237 7.147 4.770 1.00 0.00 H new ATOM 0 HG3 GLU A 79 15.969 7.130 3.561 1.00 0.00 H new ATOM 1228 N SER A 80 14.185 5.603 7.882 1.00 0.00 N ATOM 1229 CA SER A 80 14.291 5.065 9.228 1.00 0.00 C ATOM 1230 C SER A 80 14.065 3.559 9.235 1.00 0.00 C ATOM 1231 O SER A 80 14.802 2.814 9.879 1.00 0.00 O ATOM 1232 CB SER A 80 13.280 5.749 10.152 1.00 0.00 C ATOM 1233 OG SER A 80 13.903 6.210 11.337 1.00 0.00 O ATOM 0 H SER A 80 13.476 6.328 7.772 1.00 0.00 H new ATOM 0 HA SER A 80 15.300 5.262 9.592 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.816 6.587 9.632 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.483 5.050 10.405 1.00 0.00 H new ATOM 0 HG SER A 80 13.237 6.644 11.909 1.00 0.00 H new ATOM 1239 N PHE A 81 13.042 3.115 8.517 1.00 0.00 N ATOM 1240 CA PHE A 81 12.719 1.699 8.444 1.00 0.00 C ATOM 1241 C PHE A 81 13.792 0.927 7.692 1.00 0.00 C ATOM 1242 O PHE A 81 14.259 -0.114 8.151 1.00 0.00 O ATOM 1243 CB PHE A 81 11.367 1.504 7.769 1.00 0.00 C ATOM 1244 CG PHE A 81 10.217 1.697 8.707 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.205 1.065 9.938 1.00 0.00 C ATOM 1246 CD2 PHE A 81 9.154 2.510 8.362 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.150 1.239 10.811 1.00 0.00 C ATOM 1248 CE2 PHE A 81 8.095 2.691 9.232 1.00 0.00 C ATOM 1249 CZ PHE A 81 8.093 2.055 10.459 1.00 0.00 C ATOM 0 H PHE A 81 12.421 3.717 7.976 1.00 0.00 H new ATOM 0 HA PHE A 81 12.673 1.311 9.462 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.275 2.206 6.940 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.319 0.501 7.344 1.00 0.00 H new ATOM 0 HD1 PHE A 81 11.031 0.428 10.219 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.151 3.009 7.404 1.00 0.00 H new ATOM 0 HE1 PHE A 81 9.151 0.738 11.768 1.00 0.00 H new ATOM 0 HE2 PHE A 81 7.270 3.329 8.953 1.00 0.00 H new ATOM 0 HZ PHE A 81 7.267 2.196 11.141 1.00 0.00 H new ATOM 1259 N LYS A 82 14.180 1.440 6.531 1.00 0.00 N ATOM 1260 CA LYS A 82 15.198 0.790 5.723 1.00 0.00 C ATOM 1261 C LYS A 82 16.542 0.786 6.437 1.00 0.00 C ATOM 1262 O LYS A 82 17.322 -0.159 6.313 1.00 0.00 O ATOM 1263 CB LYS A 82 15.337 1.487 4.374 1.00 0.00 C ATOM 1264 CG LYS A 82 14.528 0.829 3.277 1.00 0.00 C ATOM 1265 CD LYS A 82 15.387 -0.112 2.448 1.00 0.00 C ATOM 1266 CE LYS A 82 15.662 -1.413 3.187 1.00 0.00 C ATOM 1267 NZ LYS A 82 16.984 -1.999 2.823 1.00 0.00 N ATOM 0 H LYS A 82 13.806 2.300 6.131 1.00 0.00 H new ATOM 0 HA LYS A 82 14.885 -0.242 5.562 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.023 2.526 4.475 1.00 0.00 H new ATOM 0 HB3 LYS A 82 16.388 1.498 4.085 1.00 0.00 H new ATOM 0 HG2 LYS A 82 13.698 0.276 3.716 1.00 0.00 H new ATOM 0 HG3 LYS A 82 14.096 1.594 2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 82 14.886 -0.327 1.504 1.00 0.00 H new ATOM 0 HD3 LYS A 82 16.331 0.375 2.204 1.00 0.00 H new ATOM 0 HE2 LYS A 82 15.630 -1.232 4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 82 14.874 -2.131 2.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 16.856 -2.987 2.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 17.402 -1.454 2.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 17.617 -1.965 3.647 1.00 0.00 H new