USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 490 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 71 TYR OH : rot -3:sc= -1.04 USER MOD Set 1.3: A 75 SER OG : rot 96:sc= 0.114 USER MOD Set 2.1: A 27 GLN : amide:sc=-0.00579 X(o=-0.011,f=-0.12) USER MOD Set 2.2: A 30 LYS NZ :NH3+ -177:sc= -0.0048 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 22 GLN : amide:sc= -0.157 K(o=-0.16,f=-2!) USER MOD Single : A 29 TYR OH : rot -140:sc= -2.53! USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc=-0.00591 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.0155 K(o=-0.016,f=-1.1) USER MOD Single : A 44 LYS NZ :NH3+ -145:sc= 0.115 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 97:sc= 0.746 USER MOD Single : A 48 MET CE :methyl -133:sc= -3.81! (180deg=-6.83!) USER MOD Single : A 55 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 70 HIS : no HD1:sc= -1.58 K(o=-1.6,f=-0.37) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 TYR OH : rot 180:sc= -0.044 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -8.751 -7.121 -9.554 1.00 0.00 N ATOM 292 CA GLN A 20 -8.669 -5.677 -9.753 1.00 0.00 C ATOM 293 C GLN A 20 -8.271 -4.977 -8.456 1.00 0.00 C ATOM 294 O GLN A 20 -7.444 -4.065 -8.460 1.00 0.00 O ATOM 295 CB GLN A 20 -10.009 -5.129 -10.257 1.00 0.00 C ATOM 296 CG GLN A 20 -10.350 -5.556 -11.678 1.00 0.00 C ATOM 297 CD GLN A 20 -9.735 -4.650 -12.727 1.00 0.00 C ATOM 298 OE1 GLN A 20 -8.516 -4.495 -12.794 1.00 0.00 O ATOM 299 NE2 GLN A 20 -10.580 -4.045 -13.555 1.00 0.00 N ATOM 0 HA GLN A 20 -7.904 -5.479 -10.504 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -10.802 -5.461 -9.587 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.987 -4.040 -10.210 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.004 -6.577 -11.839 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.433 -5.563 -11.800 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.584 -4.202 -13.464 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.225 -3.424 -14.282 1.00 0.00 H new ATOM 308 N ARG A 21 -8.862 -5.416 -7.345 1.00 0.00 N ATOM 309 CA ARG A 21 -8.567 -4.843 -6.032 1.00 0.00 C ATOM 310 C ARG A 21 -7.064 -4.779 -5.784 1.00 0.00 C ATOM 311 O ARG A 21 -6.496 -3.703 -5.592 1.00 0.00 O ATOM 312 CB ARG A 21 -9.223 -5.672 -4.933 1.00 0.00 C ATOM 313 CG ARG A 21 -9.467 -4.883 -3.662 1.00 0.00 C ATOM 314 CD ARG A 21 -9.314 -5.743 -2.418 1.00 0.00 C ATOM 315 NE ARG A 21 -10.534 -5.748 -1.610 1.00 0.00 N ATOM 316 CZ ARG A 21 -11.076 -6.842 -1.080 1.00 0.00 C ATOM 317 NH1 ARG A 21 -10.487 -8.024 -1.216 1.00 0.00 N ATOM 318 NH2 ARG A 21 -12.208 -6.750 -0.395 1.00 0.00 N ATOM 0 H ARG A 21 -9.550 -6.169 -7.328 1.00 0.00 H new ATOM 0 HA ARG A 21 -8.968 -3.830 -6.016 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.172 -6.064 -5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.590 -6.530 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.767 -4.048 -3.614 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -10.470 -4.457 -3.687 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -9.066 -6.764 -2.709 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.482 -5.372 -1.819 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.999 -4.856 -1.442 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.610 -8.100 -1.731 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.912 -8.856 -0.805 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.660 -5.843 -0.276 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.627 -7.586 0.013 1.00 0.00 H new ATOM 332 N GLN A 22 -6.432 -5.945 -5.780 1.00 0.00 N ATOM 333 CA GLN A 22 -4.997 -6.045 -5.544 1.00 0.00 C ATOM 334 C GLN A 22 -4.193 -5.599 -6.766 1.00 0.00 C ATOM 335 O GLN A 22 -2.987 -5.373 -6.670 1.00 0.00 O ATOM 336 CB GLN A 22 -4.632 -7.482 -5.162 1.00 0.00 C ATOM 337 CG GLN A 22 -5.611 -8.111 -4.181 1.00 0.00 C ATOM 338 CD GLN A 22 -4.980 -9.213 -3.352 1.00 0.00 C ATOM 339 OE1 GLN A 22 -3.764 -9.246 -3.165 1.00 0.00 O ATOM 340 NE2 GLN A 22 -5.807 -10.120 -2.848 1.00 0.00 N ATOM 0 H GLN A 22 -6.894 -6.841 -5.939 1.00 0.00 H new ATOM 0 HA GLN A 22 -4.742 -5.376 -4.722 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.591 -8.091 -6.065 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.633 -7.492 -4.725 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.000 -7.339 -3.517 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.460 -8.516 -4.731 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.809 -10.053 -3.029 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.441 -10.884 -2.280 1.00 0.00 H new ATOM 349 N ALA A 23 -4.858 -5.465 -7.913 1.00 0.00 N ATOM 350 CA ALA A 23 -4.175 -5.037 -9.131 1.00 0.00 C ATOM 351 C ALA A 23 -3.679 -3.606 -8.997 1.00 0.00 C ATOM 352 O ALA A 23 -2.479 -3.362 -8.883 1.00 0.00 O ATOM 353 CB ALA A 23 -5.087 -5.155 -10.344 1.00 0.00 C ATOM 0 H ALA A 23 -5.856 -5.644 -8.023 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.319 -5.696 -9.276 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.551 -4.829 -11.235 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.398 -6.193 -10.466 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.967 -4.528 -10.200 1.00 0.00 H new ATOM 359 N LEU A 24 -4.611 -2.660 -9.010 1.00 0.00 N ATOM 360 CA LEU A 24 -4.265 -1.253 -8.888 1.00 0.00 C ATOM 361 C LEU A 24 -3.553 -0.992 -7.565 1.00 0.00 C ATOM 362 O LEU A 24 -2.609 -0.202 -7.500 1.00 0.00 O ATOM 363 CB LEU A 24 -5.520 -0.384 -9.004 1.00 0.00 C ATOM 364 CG LEU A 24 -5.815 0.147 -10.407 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.656 0.988 -10.919 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.097 -1.005 -11.356 1.00 0.00 C ATOM 0 H LEU A 24 -5.610 -2.844 -9.104 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.587 -0.990 -9.700 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.378 -0.965 -8.665 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.420 0.463 -8.325 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.699 0.782 -10.357 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.887 1.356 -11.919 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.496 1.833 -10.249 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.753 0.379 -10.956 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.306 -0.613 -12.352 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.228 -1.662 -11.399 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.960 -1.567 -10.999 1.00 0.00 H new ATOM 378 N GLY A 25 -3.997 -1.671 -6.508 1.00 0.00 N ATOM 379 CA GLY A 25 -3.373 -1.487 -5.213 1.00 0.00 C ATOM 380 C GLY A 25 -1.908 -1.852 -5.260 1.00 0.00 C ATOM 381 O GLY A 25 -1.086 -1.259 -4.561 1.00 0.00 O ATOM 0 H GLY A 25 -4.769 -2.337 -6.527 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.483 -0.450 -4.897 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.881 -2.102 -4.470 1.00 0.00 H new ATOM 385 N GLU A 26 -1.576 -2.815 -6.114 1.00 0.00 N ATOM 386 CA GLU A 26 -0.195 -3.235 -6.279 1.00 0.00 C ATOM 387 C GLU A 26 0.649 -2.043 -6.715 1.00 0.00 C ATOM 388 O GLU A 26 1.794 -1.890 -6.295 1.00 0.00 O ATOM 389 CB GLU A 26 -0.101 -4.364 -7.311 1.00 0.00 C ATOM 390 CG GLU A 26 0.495 -5.648 -6.761 1.00 0.00 C ATOM 391 CD GLU A 26 1.975 -5.774 -7.060 1.00 0.00 C ATOM 392 OE1 GLU A 26 2.746 -4.894 -6.623 1.00 0.00 O ATOM 393 OE2 GLU A 26 2.364 -6.751 -7.735 1.00 0.00 O ATOM 0 H GLU A 26 -2.244 -3.316 -6.699 1.00 0.00 H new ATOM 0 HA GLU A 26 0.182 -3.611 -5.328 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.098 -4.574 -7.698 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.503 -4.025 -8.153 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.341 -5.684 -5.683 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.033 -6.501 -7.187 1.00 0.00 H new ATOM 400 N GLN A 27 0.057 -1.183 -7.545 1.00 0.00 N ATOM 401 CA GLN A 27 0.741 0.015 -8.017 1.00 0.00 C ATOM 402 C GLN A 27 1.220 0.836 -6.825 1.00 0.00 C ATOM 403 O GLN A 27 2.271 1.475 -6.875 1.00 0.00 O ATOM 404 CB GLN A 27 -0.190 0.857 -8.890 1.00 0.00 C ATOM 405 CG GLN A 27 -0.652 0.152 -10.155 1.00 0.00 C ATOM 406 CD GLN A 27 0.217 0.479 -11.354 1.00 0.00 C ATOM 407 OE1 GLN A 27 0.400 1.646 -11.701 1.00 0.00 O ATOM 408 NE2 GLN A 27 0.758 -0.551 -11.991 1.00 0.00 N ATOM 0 H GLN A 27 -0.892 -1.296 -7.902 1.00 0.00 H new ATOM 0 HA GLN A 27 1.599 -0.286 -8.618 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.064 1.141 -8.304 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.322 1.779 -9.166 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.646 -0.925 -9.989 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.682 0.436 -10.369 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.579 -1.502 -11.668 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.353 -0.392 -12.804 1.00 0.00 H new ATOM 417 N LEU A 28 0.442 0.790 -5.744 1.00 0.00 N ATOM 418 CA LEU A 28 0.786 1.509 -4.517 1.00 0.00 C ATOM 419 C LEU A 28 2.178 1.096 -4.051 1.00 0.00 C ATOM 420 O LEU A 28 3.026 1.936 -3.754 1.00 0.00 O ATOM 421 CB LEU A 28 -0.240 1.202 -3.417 1.00 0.00 C ATOM 422 CG LEU A 28 -0.478 2.327 -2.406 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.296 3.437 -3.035 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.173 1.796 -1.155 1.00 0.00 C ATOM 0 H LEU A 28 -0.430 0.263 -5.693 1.00 0.00 H new ATOM 0 HA LEU A 28 0.776 2.580 -4.721 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.191 0.955 -3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.088 0.314 -2.876 1.00 0.00 H new ATOM 0 HG LEU A 28 0.490 2.731 -2.111 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.457 4.229 -2.304 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.762 3.840 -3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.259 3.041 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.331 2.614 -0.452 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.135 1.362 -1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.550 1.032 -0.689 1.00 0.00 H new ATOM 436 N TYR A 29 2.398 -0.211 -4.006 1.00 0.00 N ATOM 437 CA TYR A 29 3.677 -0.768 -3.594 1.00 0.00 C ATOM 438 C TYR A 29 4.746 -0.509 -4.657 1.00 0.00 C ATOM 439 O TYR A 29 5.865 -0.103 -4.342 1.00 0.00 O ATOM 440 CB TYR A 29 3.521 -2.271 -3.347 1.00 0.00 C ATOM 441 CG TYR A 29 4.814 -2.980 -3.028 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.489 -2.742 -1.837 1.00 0.00 C ATOM 443 CD2 TYR A 29 5.356 -3.896 -3.919 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.670 -3.399 -1.547 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.533 -4.553 -3.635 1.00 0.00 C ATOM 446 CZ TYR A 29 7.186 -4.303 -2.450 1.00 0.00 C ATOM 447 OH TYR A 29 8.358 -4.960 -2.168 1.00 0.00 O ATOM 0 H TYR A 29 1.698 -0.911 -4.253 1.00 0.00 H new ATOM 0 HA TYR A 29 3.996 -0.283 -2.671 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.823 -2.423 -2.523 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.076 -2.729 -4.230 1.00 0.00 H new ATOM 0 HD1 TYR A 29 5.085 -2.034 -1.128 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.847 -4.097 -4.850 1.00 0.00 H new ATOM 0 HE1 TYR A 29 7.185 -3.205 -0.618 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.942 -5.262 -4.340 1.00 0.00 H new ATOM 0 HH TYR A 29 8.902 -5.022 -2.981 1.00 0.00 H new ATOM 457 N LYS A 30 4.389 -0.749 -5.918 1.00 0.00 N ATOM 458 CA LYS A 30 5.306 -0.545 -7.039 1.00 0.00 C ATOM 459 C LYS A 30 5.863 0.876 -7.050 1.00 0.00 C ATOM 460 O LYS A 30 7.061 1.083 -7.237 1.00 0.00 O ATOM 461 CB LYS A 30 4.591 -0.819 -8.364 1.00 0.00 C ATOM 462 CG LYS A 30 4.105 -2.250 -8.515 1.00 0.00 C ATOM 463 CD LYS A 30 2.872 -2.331 -9.403 1.00 0.00 C ATOM 464 CE LYS A 30 2.794 -3.670 -10.114 1.00 0.00 C ATOM 465 NZ LYS A 30 1.699 -3.703 -11.119 1.00 0.00 N ATOM 0 H LYS A 30 3.466 -1.087 -6.190 1.00 0.00 H new ATOM 0 HA LYS A 30 6.135 -1.242 -6.918 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.739 -0.145 -8.452 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.268 -0.587 -9.186 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.901 -2.862 -8.939 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.875 -2.662 -7.533 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.976 -2.184 -8.800 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.897 -1.527 -10.138 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.745 -3.875 -10.606 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.637 -4.461 -9.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.647 -4.650 -11.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.795 -3.483 -10.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.888 -2.999 -11.861 1.00 0.00 H new ATOM 479 N LYS A 31 4.981 1.850 -6.862 1.00 0.00 N ATOM 480 CA LYS A 31 5.380 3.249 -6.865 1.00 0.00 C ATOM 481 C LYS A 31 6.374 3.536 -5.746 1.00 0.00 C ATOM 482 O LYS A 31 7.203 4.441 -5.855 1.00 0.00 O ATOM 483 CB LYS A 31 4.155 4.148 -6.715 1.00 0.00 C ATOM 484 CG LYS A 31 4.370 5.550 -7.252 1.00 0.00 C ATOM 485 CD LYS A 31 4.526 5.543 -8.762 1.00 0.00 C ATOM 486 CE LYS A 31 4.305 6.924 -9.355 1.00 0.00 C ATOM 487 NZ LYS A 31 4.933 7.061 -10.699 1.00 0.00 N ATOM 0 H LYS A 31 3.985 1.695 -6.706 1.00 0.00 H new ATOM 0 HA LYS A 31 5.865 3.460 -7.818 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.313 3.692 -7.236 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.884 4.208 -5.661 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.526 6.182 -6.974 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.258 5.985 -6.794 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.524 5.190 -9.023 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.815 4.841 -9.198 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.235 7.118 -9.433 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.717 7.677 -8.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 4.759 8.018 -11.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.958 6.901 -10.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.522 6.360 -11.348 1.00 0.00 H new ATOM 501 N VAL A 32 6.295 2.759 -4.674 1.00 0.00 N ATOM 502 CA VAL A 32 7.196 2.933 -3.544 1.00 0.00 C ATOM 503 C VAL A 32 8.540 2.273 -3.812 1.00 0.00 C ATOM 504 O VAL A 32 9.592 2.898 -3.671 1.00 0.00 O ATOM 505 CB VAL A 32 6.608 2.346 -2.252 1.00 0.00 C ATOM 506 CG1 VAL A 32 7.515 2.655 -1.076 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.203 2.878 -2.011 1.00 0.00 C ATOM 0 H VAL A 32 5.618 2.004 -4.564 1.00 0.00 H new ATOM 0 HA VAL A 32 7.332 4.007 -3.416 1.00 0.00 H new ATOM 0 HB VAL A 32 6.542 1.263 -2.359 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.087 2.234 -0.166 1.00 0.00 H new ATOM 0 HG12 VAL A 32 8.498 2.219 -1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 32 7.612 3.735 -0.965 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.805 2.450 -1.091 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.235 3.964 -1.922 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.561 2.602 -2.847 1.00 0.00 H new ATOM 517 N SER A 33 8.498 1.002 -4.205 1.00 0.00 N ATOM 518 CA SER A 33 9.710 0.249 -4.500 1.00 0.00 C ATOM 519 C SER A 33 10.314 0.668 -5.840 1.00 0.00 C ATOM 520 O SER A 33 11.246 0.032 -6.334 1.00 0.00 O ATOM 521 CB SER A 33 9.405 -1.251 -4.510 1.00 0.00 C ATOM 522 OG SER A 33 8.399 -1.561 -5.456 1.00 0.00 O ATOM 0 H SER A 33 7.634 0.473 -4.326 1.00 0.00 H new ATOM 0 HA SER A 33 10.439 0.466 -3.719 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.312 -1.808 -4.744 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.084 -1.567 -3.517 1.00 0.00 H new ATOM 0 HG SER A 33 8.224 -2.525 -5.443 1.00 0.00 H new ATOM 528 N ALA A 34 9.787 1.745 -6.423 1.00 0.00 N ATOM 529 CA ALA A 34 10.285 2.248 -7.694 1.00 0.00 C ATOM 530 C ALA A 34 11.747 2.675 -7.587 1.00 0.00 C ATOM 531 O ALA A 34 12.419 2.875 -8.598 1.00 0.00 O ATOM 532 CB ALA A 34 9.427 3.412 -8.164 1.00 0.00 C ATOM 0 H ALA A 34 9.014 2.283 -6.031 1.00 0.00 H new ATOM 0 HA ALA A 34 10.226 1.442 -8.425 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.807 3.783 -9.116 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.397 3.078 -8.289 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.461 4.211 -7.424 1.00 0.00 H new ATOM 538 N LYS A 35 12.237 2.815 -6.357 1.00 0.00 N ATOM 539 CA LYS A 35 13.619 3.216 -6.129 1.00 0.00 C ATOM 540 C LYS A 35 14.477 2.028 -5.694 1.00 0.00 C ATOM 541 O LYS A 35 15.704 2.113 -5.678 1.00 0.00 O ATOM 542 CB LYS A 35 13.683 4.318 -5.070 1.00 0.00 C ATOM 543 CG LYS A 35 13.473 5.716 -5.632 1.00 0.00 C ATOM 544 CD LYS A 35 12.140 6.300 -5.191 1.00 0.00 C ATOM 545 CE LYS A 35 12.245 6.965 -3.827 1.00 0.00 C ATOM 546 NZ LYS A 35 12.351 8.445 -3.939 1.00 0.00 N ATOM 0 H LYS A 35 11.697 2.657 -5.506 1.00 0.00 H new ATOM 0 HA LYS A 35 14.015 3.597 -7.070 1.00 0.00 H new ATOM 0 HB2 LYS A 35 12.927 4.124 -4.310 1.00 0.00 H new ATOM 0 HB3 LYS A 35 14.652 4.277 -4.573 1.00 0.00 H new ATOM 0 HG2 LYS A 35 14.283 6.367 -5.303 1.00 0.00 H new ATOM 0 HG3 LYS A 35 13.514 5.681 -6.721 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.800 7.029 -5.927 1.00 0.00 H new ATOM 0 HD3 LYS A 35 11.390 5.510 -5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.371 6.708 -3.229 1.00 0.00 H new ATOM 0 HE3 LYS A 35 13.117 6.577 -3.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.421 8.861 -2.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 13.199 8.692 -4.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 11.507 8.818 -4.419 1.00 0.00 H new ATOM 560 N THR A 36 13.827 0.918 -5.348 1.00 0.00 N ATOM 561 CA THR A 36 14.539 -0.283 -4.922 1.00 0.00 C ATOM 562 C THR A 36 13.568 -1.439 -4.710 1.00 0.00 C ATOM 563 O THR A 36 12.404 -1.227 -4.372 1.00 0.00 O ATOM 564 CB THR A 36 15.316 -0.013 -3.634 1.00 0.00 C ATOM 565 OG1 THR A 36 15.850 -1.216 -3.111 1.00 0.00 O ATOM 566 CG2 THR A 36 14.471 0.623 -2.551 1.00 0.00 C ATOM 0 H THR A 36 12.811 0.827 -5.355 1.00 0.00 H new ATOM 0 HA THR A 36 15.242 -0.558 -5.709 1.00 0.00 H new ATOM 0 HB THR A 36 16.108 0.683 -3.912 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.345 -1.023 -2.288 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.082 0.789 -1.663 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.081 1.577 -2.907 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.641 -0.038 -2.302 1.00 0.00 H new ATOM 574 N SER A 37 14.056 -2.663 -4.902 1.00 0.00 N ATOM 575 CA SER A 37 13.227 -3.854 -4.722 1.00 0.00 C ATOM 576 C SER A 37 13.241 -4.306 -3.263 1.00 0.00 C ATOM 577 O SER A 37 13.231 -5.501 -2.966 1.00 0.00 O ATOM 578 CB SER A 37 13.717 -4.986 -5.629 1.00 0.00 C ATOM 579 OG SER A 37 12.959 -5.046 -6.827 1.00 0.00 O ATOM 0 H SER A 37 15.018 -2.856 -5.181 1.00 0.00 H new ATOM 0 HA SER A 37 12.203 -3.602 -4.996 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.770 -4.834 -5.868 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.644 -5.937 -5.101 1.00 0.00 H new ATOM 0 HG SER A 37 13.293 -5.776 -7.389 1.00 0.00 H new ATOM 585 N ASN A 38 13.251 -3.333 -2.362 1.00 0.00 N ATOM 586 CA ASN A 38 13.248 -3.597 -0.931 1.00 0.00 C ATOM 587 C ASN A 38 11.838 -3.951 -0.453 1.00 0.00 C ATOM 588 O ASN A 38 11.001 -3.069 -0.261 1.00 0.00 O ATOM 589 CB ASN A 38 13.777 -2.372 -0.188 1.00 0.00 C ATOM 590 CG ASN A 38 14.453 -2.723 1.122 1.00 0.00 C ATOM 591 OD1 ASN A 38 13.929 -3.500 1.917 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.627 -2.145 1.350 1.00 0.00 N ATOM 0 H ASN A 38 13.261 -2.342 -2.602 1.00 0.00 H new ATOM 0 HA ASN A 38 13.896 -4.448 -0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.485 -1.844 -0.826 1.00 0.00 H new ATOM 0 HB3 ASN A 38 12.952 -1.687 0.007 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.132 -2.340 2.214 1.00 0.00 H new ATOM 0 HD22 ASN A 38 16.023 -1.506 0.661 1.00 0.00 H new ATOM 599 N GLU A 39 11.575 -5.245 -0.280 1.00 0.00 N ATOM 600 CA GLU A 39 10.259 -5.716 0.151 1.00 0.00 C ATOM 601 C GLU A 39 9.883 -5.208 1.544 1.00 0.00 C ATOM 602 O GLU A 39 8.703 -5.044 1.852 1.00 0.00 O ATOM 603 CB GLU A 39 10.215 -7.245 0.133 1.00 0.00 C ATOM 604 CG GLU A 39 9.457 -7.820 -1.052 1.00 0.00 C ATOM 605 CD GLU A 39 9.998 -9.167 -1.493 1.00 0.00 C ATOM 606 OE1 GLU A 39 9.803 -10.154 -0.754 1.00 0.00 O ATOM 607 OE2 GLU A 39 10.616 -9.232 -2.576 1.00 0.00 O ATOM 0 H GLU A 39 12.257 -5.988 -0.432 1.00 0.00 H new ATOM 0 HA GLU A 39 9.531 -5.314 -0.553 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.235 -7.629 0.122 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.752 -7.597 1.055 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.404 -7.924 -0.789 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.510 -7.121 -1.886 1.00 0.00 H new ATOM 614 N GLU A 40 10.882 -4.969 2.383 1.00 0.00 N ATOM 615 CA GLU A 40 10.635 -4.490 3.741 1.00 0.00 C ATOM 616 C GLU A 40 10.457 -2.977 3.777 1.00 0.00 C ATOM 617 O GLU A 40 9.856 -2.433 4.703 1.00 0.00 O ATOM 618 CB GLU A 40 11.778 -4.906 4.665 1.00 0.00 C ATOM 619 CG GLU A 40 12.101 -6.388 4.593 1.00 0.00 C ATOM 620 CD GLU A 40 11.826 -7.108 5.897 1.00 0.00 C ATOM 621 OE1 GLU A 40 12.245 -6.595 6.957 1.00 0.00 O ATOM 622 OE2 GLU A 40 11.189 -8.182 5.860 1.00 0.00 O ATOM 0 H GLU A 40 11.867 -5.097 2.151 1.00 0.00 H new ATOM 0 HA GLU A 40 9.708 -4.945 4.090 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.670 -4.334 4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 40 11.518 -4.647 5.692 1.00 0.00 H new ATOM 0 HG2 GLU A 40 11.512 -6.846 3.798 1.00 0.00 H new ATOM 0 HG3 GLU A 40 13.150 -6.515 4.326 1.00 0.00 H new ATOM 629 N ALA A 41 10.983 -2.301 2.767 1.00 0.00 N ATOM 630 CA ALA A 41 10.881 -0.853 2.680 1.00 0.00 C ATOM 631 C ALA A 41 9.520 -0.418 2.163 1.00 0.00 C ATOM 632 O ALA A 41 8.722 0.165 2.896 1.00 0.00 O ATOM 633 CB ALA A 41 11.974 -0.316 1.791 1.00 0.00 C ATOM 0 H ALA A 41 11.487 -2.735 1.993 1.00 0.00 H new ATOM 0 HA ALA A 41 10.997 -0.445 3.684 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.893 0.769 1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 41 12.945 -0.584 2.206 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.875 -0.744 0.794 1.00 0.00 H new ATOM 639 N ALA A 42 9.261 -0.707 0.895 1.00 0.00 N ATOM 640 CA ALA A 42 7.997 -0.347 0.279 1.00 0.00 C ATOM 641 C ALA A 42 6.843 -0.975 1.039 1.00 0.00 C ATOM 642 O ALA A 42 5.770 -0.386 1.154 1.00 0.00 O ATOM 643 CB ALA A 42 7.977 -0.762 -1.184 1.00 0.00 C ATOM 0 H ALA A 42 9.911 -1.190 0.275 1.00 0.00 H new ATOM 0 HA ALA A 42 7.884 0.736 0.322 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.021 -0.484 -1.628 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.785 -0.259 -1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.111 -1.841 -1.258 1.00 0.00 H new ATOM 649 N GLY A 43 7.082 -2.161 1.589 1.00 0.00 N ATOM 650 CA GLY A 43 6.056 -2.824 2.362 1.00 0.00 C ATOM 651 C GLY A 43 5.694 -2.019 3.591 1.00 0.00 C ATOM 652 O GLY A 43 4.564 -2.080 4.074 1.00 0.00 O ATOM 0 H GLY A 43 7.963 -2.670 1.512 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.169 -2.970 1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.403 -3.813 2.661 1.00 0.00 H new ATOM 656 N LYS A 44 6.659 -1.247 4.088 1.00 0.00 N ATOM 657 CA LYS A 44 6.433 -0.410 5.260 1.00 0.00 C ATOM 658 C LYS A 44 5.547 0.769 4.892 1.00 0.00 C ATOM 659 O LYS A 44 4.486 0.971 5.483 1.00 0.00 O ATOM 660 CB LYS A 44 7.761 0.078 5.838 1.00 0.00 C ATOM 661 CG LYS A 44 8.533 -1.010 6.564 1.00 0.00 C ATOM 662 CD LYS A 44 8.254 -1.000 8.061 1.00 0.00 C ATOM 663 CE LYS A 44 6.912 -1.634 8.398 1.00 0.00 C ATOM 664 NZ LYS A 44 5.963 -0.646 8.983 1.00 0.00 N ATOM 0 H LYS A 44 7.600 -1.185 3.698 1.00 0.00 H new ATOM 0 HA LYS A 44 5.930 -1.004 6.022 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.377 0.475 5.031 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.570 0.900 6.527 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.265 -1.983 6.151 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.601 -0.874 6.393 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.048 -1.536 8.581 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.271 0.027 8.426 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.477 -2.065 7.496 1.00 0.00 H new ATOM 0 HE3 LYS A 44 7.064 -2.453 9.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.372 -1.114 9.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.497 0.128 9.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.356 -0.261 8.232 1.00 0.00 H new ATOM 678 N ILE A 45 5.974 1.532 3.893 1.00 0.00 N ATOM 679 CA ILE A 45 5.201 2.673 3.429 1.00 0.00 C ATOM 680 C ILE A 45 3.817 2.216 2.985 1.00 0.00 C ATOM 681 O ILE A 45 2.817 2.890 3.231 1.00 0.00 O ATOM 682 CB ILE A 45 5.885 3.366 2.238 1.00 0.00 C ATOM 683 CG1 ILE A 45 7.235 3.955 2.641 1.00 0.00 C ATOM 684 CG2 ILE A 45 4.992 4.452 1.655 1.00 0.00 C ATOM 685 CD1 ILE A 45 8.006 4.467 1.456 1.00 0.00 C ATOM 0 H ILE A 45 6.849 1.380 3.391 1.00 0.00 H new ATOM 0 HA ILE A 45 5.126 3.377 4.258 1.00 0.00 H new ATOM 0 HB ILE A 45 6.057 2.609 1.473 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.078 4.768 3.350 1.00 0.00 H new ATOM 0 HG13 ILE A 45 7.823 3.194 3.154 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.498 4.927 0.814 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.057 4.009 1.312 1.00 0.00 H new ATOM 0 HG23 ILE A 45 4.781 5.199 2.420 1.00 0.00 H new ATOM 0 HD11 ILE A 45 8.959 4.876 1.791 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.188 3.649 0.759 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.431 5.247 0.957 1.00 0.00 H new ATOM 697 N THR A 46 3.777 1.061 2.328 1.00 0.00 N ATOM 698 CA THR A 46 2.526 0.496 1.841 1.00 0.00 C ATOM 699 C THR A 46 1.520 0.375 2.979 1.00 0.00 C ATOM 700 O THR A 46 0.330 0.629 2.796 1.00 0.00 O ATOM 701 CB THR A 46 2.775 -0.876 1.202 1.00 0.00 C ATOM 702 OG1 THR A 46 3.664 -0.766 0.102 1.00 0.00 O ATOM 703 CG2 THR A 46 1.515 -1.553 0.702 1.00 0.00 C ATOM 0 H THR A 46 4.601 0.497 2.121 1.00 0.00 H new ATOM 0 HA THR A 46 2.115 1.164 1.084 1.00 0.00 H new ATOM 0 HB THR A 46 3.200 -1.485 2.000 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.573 -0.987 0.393 1.00 0.00 H new ATOM 0 HG21 THR A 46 1.770 -2.518 0.263 1.00 0.00 H new ATOM 0 HG22 THR A 46 0.828 -1.703 1.535 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.040 -0.926 -0.052 1.00 0.00 H new ATOM 711 N GLY A 47 2.007 -0.009 4.156 1.00 0.00 N ATOM 712 CA GLY A 47 1.137 -0.152 5.307 1.00 0.00 C ATOM 713 C GLY A 47 0.484 1.157 5.697 1.00 0.00 C ATOM 714 O GLY A 47 -0.652 1.174 6.168 1.00 0.00 O ATOM 0 H GLY A 47 2.989 -0.223 4.332 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.365 -0.890 5.087 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.713 -0.534 6.150 1.00 0.00 H new ATOM 718 N MET A 48 1.198 2.261 5.487 1.00 0.00 N ATOM 719 CA MET A 48 0.666 3.577 5.807 1.00 0.00 C ATOM 720 C MET A 48 -0.384 3.974 4.779 1.00 0.00 C ATOM 721 O MET A 48 -1.515 4.307 5.131 1.00 0.00 O ATOM 722 CB MET A 48 1.784 4.618 5.856 1.00 0.00 C ATOM 723 CG MET A 48 2.503 4.669 7.195 1.00 0.00 C ATOM 724 SD MET A 48 4.150 3.939 7.130 1.00 0.00 S ATOM 725 CE MET A 48 5.141 5.293 7.755 1.00 0.00 C ATOM 0 H MET A 48 2.141 2.267 5.099 1.00 0.00 H new ATOM 0 HA MET A 48 0.201 3.534 6.792 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.508 4.400 5.071 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.365 5.601 5.639 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.583 5.706 7.520 1.00 0.00 H new ATOM 0 HG3 MET A 48 1.907 4.145 7.943 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.008 5.438 7.110 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.543 6.205 7.770 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.476 5.062 8.766 1.00 0.00 H new ATOM 735 N ILE A 49 -0.011 3.914 3.500 1.00 0.00 N ATOM 736 CA ILE A 49 -0.940 4.248 2.427 1.00 0.00 C ATOM 737 C ILE A 49 -1.999 3.158 2.268 1.00 0.00 C ATOM 738 O ILE A 49 -2.876 3.255 1.412 1.00 0.00 O ATOM 739 CB ILE A 49 -0.225 4.452 1.076 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.019 5.326 1.246 1.00 0.00 C ATOM 741 CG2 ILE A 49 -1.175 5.078 0.064 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.157 4.928 0.333 1.00 0.00 C ATOM 0 H ILE A 49 0.920 3.639 3.187 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.413 5.188 2.710 1.00 0.00 H new ATOM 0 HB ILE A 49 0.090 3.476 0.706 1.00 0.00 H new ATOM 0 HG12 ILE A 49 0.754 6.365 1.053 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.356 5.270 2.281 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.656 5.216 -0.885 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.033 4.422 -0.084 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.516 6.044 0.435 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.008 5.587 0.504 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.448 3.898 0.542 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.836 5.011 -0.705 1.00 0.00 H new ATOM 754 N LEU A 50 -1.929 2.128 3.113 1.00 0.00 N ATOM 755 CA LEU A 50 -2.897 1.043 3.078 1.00 0.00 C ATOM 756 C LEU A 50 -4.231 1.500 3.677 1.00 0.00 C ATOM 757 O LEU A 50 -5.135 0.693 3.889 1.00 0.00 O ATOM 758 CB LEU A 50 -2.366 -0.164 3.858 1.00 0.00 C ATOM 759 CG LEU A 50 -2.518 -1.512 3.151 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.972 -1.748 2.776 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.625 -1.575 1.919 1.00 0.00 C ATOM 0 H LEU A 50 -1.209 2.027 3.829 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.056 0.755 2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.310 -0.002 4.074 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.883 -0.214 4.816 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.206 -2.301 3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.067 -2.711 2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.585 -1.747 3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.309 -0.955 2.108 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.747 -2.541 1.430 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.903 -0.780 1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.584 -1.448 2.217 1.00 0.00 H new ATOM 773 N ASP A 51 -4.341 2.803 3.949 1.00 0.00 N ATOM 774 CA ASP A 51 -5.551 3.369 4.520 1.00 0.00 C ATOM 775 C ASP A 51 -6.594 3.625 3.440 1.00 0.00 C ATOM 776 O ASP A 51 -7.791 3.675 3.728 1.00 0.00 O ATOM 777 CB ASP A 51 -5.232 4.670 5.260 1.00 0.00 C ATOM 778 CG ASP A 51 -4.471 5.660 4.398 1.00 0.00 C ATOM 779 OD1 ASP A 51 -3.493 5.247 3.740 1.00 0.00 O ATOM 780 OD2 ASP A 51 -4.853 6.850 4.384 1.00 0.00 O ATOM 0 H ASP A 51 -3.600 3.483 3.780 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.960 2.649 5.229 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -6.161 5.128 5.599 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.645 4.443 6.150 1.00 0.00 H new ATOM 785 N LEU A 52 -6.147 3.774 2.192 1.00 0.00 N ATOM 786 CA LEU A 52 -7.072 4.007 1.093 1.00 0.00 C ATOM 787 C LEU A 52 -7.850 2.726 0.800 1.00 0.00 C ATOM 788 O LEU A 52 -7.259 1.654 0.669 1.00 0.00 O ATOM 789 CB LEU A 52 -6.326 4.469 -0.162 1.00 0.00 C ATOM 790 CG LEU A 52 -5.641 5.841 -0.064 1.00 0.00 C ATOM 791 CD1 LEU A 52 -6.605 6.901 0.453 1.00 0.00 C ATOM 792 CD2 LEU A 52 -4.413 5.760 0.827 1.00 0.00 C ATOM 0 H LEU A 52 -5.164 3.738 1.924 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.766 4.796 1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.570 3.723 -0.408 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -7.031 4.494 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.327 6.132 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -6.093 7.861 0.512 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -7.453 6.984 -0.226 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -6.960 6.618 1.444 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -3.940 6.740 0.885 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.709 5.440 1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.708 5.041 0.410 1.00 0.00 H new ATOM 804 N PRO A 53 -9.186 2.810 0.705 1.00 0.00 N ATOM 805 CA PRO A 53 -10.029 1.641 0.438 1.00 0.00 C ATOM 806 C PRO A 53 -9.511 0.804 -0.731 1.00 0.00 C ATOM 807 O PRO A 53 -8.536 1.168 -1.384 1.00 0.00 O ATOM 808 CB PRO A 53 -11.388 2.252 0.105 1.00 0.00 C ATOM 809 CG PRO A 53 -11.405 3.557 0.823 1.00 0.00 C ATOM 810 CD PRO A 53 -9.981 4.044 0.854 1.00 0.00 C ATOM 0 HA PRO A 53 -10.054 0.954 1.284 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.507 2.390 -0.970 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -12.203 1.608 0.436 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.049 4.273 0.312 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.797 3.439 1.833 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.781 4.749 0.047 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.753 4.557 1.789 1.00 0.00 H new ATOM 818 N PRO A 54 -10.160 -0.338 -1.005 1.00 0.00 N ATOM 819 CA PRO A 54 -9.758 -1.231 -2.096 1.00 0.00 C ATOM 820 C PRO A 54 -9.762 -0.534 -3.455 1.00 0.00 C ATOM 821 O PRO A 54 -8.709 -0.281 -4.037 1.00 0.00 O ATOM 822 CB PRO A 54 -10.809 -2.347 -2.057 1.00 0.00 C ATOM 823 CG PRO A 54 -11.396 -2.285 -0.688 1.00 0.00 C ATOM 824 CD PRO A 54 -11.332 -0.846 -0.275 1.00 0.00 C ATOM 0 HA PRO A 54 -8.737 -1.590 -1.968 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -11.573 -2.195 -2.820 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -10.357 -3.320 -2.248 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -12.425 -2.645 -0.688 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -10.838 -2.915 0.005 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -12.240 -0.308 -0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -11.211 -0.742 0.803 1.00 0.00 H new ATOM 832 N GLN A 55 -10.952 -0.225 -3.949 1.00 0.00 N ATOM 833 CA GLN A 55 -11.103 0.449 -5.232 1.00 0.00 C ATOM 834 C GLN A 55 -10.771 1.939 -5.119 1.00 0.00 C ATOM 835 O GLN A 55 -10.290 2.551 -6.072 1.00 0.00 O ATOM 836 CB GLN A 55 -12.529 0.271 -5.760 1.00 0.00 C ATOM 837 CG GLN A 55 -13.023 -1.166 -5.719 1.00 0.00 C ATOM 838 CD GLN A 55 -14.476 -1.294 -6.134 1.00 0.00 C ATOM 839 OE1 GLN A 55 -15.168 -0.294 -6.331 1.00 0.00 O ATOM 840 NE2 GLN A 55 -14.947 -2.528 -6.267 1.00 0.00 N ATOM 0 H GLN A 55 -11.833 -0.432 -3.478 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.401 -0.004 -5.932 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -13.204 0.894 -5.174 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.574 0.632 -6.788 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -12.406 -1.778 -6.377 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -12.901 -1.560 -4.710 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -14.338 -3.328 -6.094 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -15.918 -2.676 -6.543 1.00 0.00 H new ATOM 849 N GLU A 56 -11.057 2.519 -3.957 1.00 0.00 N ATOM 850 CA GLU A 56 -10.817 3.943 -3.723 1.00 0.00 C ATOM 851 C GLU A 56 -9.329 4.295 -3.678 1.00 0.00 C ATOM 852 O GLU A 56 -8.967 5.470 -3.738 1.00 0.00 O ATOM 853 CB GLU A 56 -11.481 4.376 -2.419 1.00 0.00 C ATOM 854 CG GLU A 56 -11.753 5.869 -2.343 1.00 0.00 C ATOM 855 CD GLU A 56 -12.677 6.236 -1.199 1.00 0.00 C ATOM 856 OE1 GLU A 56 -13.705 5.550 -1.023 1.00 0.00 O ATOM 857 OE2 GLU A 56 -12.372 7.211 -0.480 1.00 0.00 O ATOM 0 H GLU A 56 -11.457 2.025 -3.159 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.252 4.479 -4.567 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -12.421 3.837 -2.303 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.844 4.088 -1.583 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -10.809 6.401 -2.227 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -12.194 6.202 -3.282 1.00 0.00 H new ATOM 864 N VAL A 57 -8.468 3.291 -3.579 1.00 0.00 N ATOM 865 CA VAL A 57 -7.032 3.539 -3.535 1.00 0.00 C ATOM 866 C VAL A 57 -6.466 3.682 -4.945 1.00 0.00 C ATOM 867 O VAL A 57 -5.474 4.378 -5.159 1.00 0.00 O ATOM 868 CB VAL A 57 -6.284 2.412 -2.787 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.400 1.092 -3.534 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.824 2.782 -2.569 1.00 0.00 C ATOM 0 H VAL A 57 -8.734 2.308 -3.528 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.881 4.471 -2.991 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.753 2.289 -1.811 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.865 0.316 -2.987 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.451 0.815 -3.623 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.968 1.198 -4.529 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.319 1.973 -2.041 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.342 2.943 -3.533 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.765 3.695 -1.977 1.00 0.00 H new ATOM 880 N PHE A 58 -7.104 3.003 -5.900 1.00 0.00 N ATOM 881 CA PHE A 58 -6.673 3.028 -7.299 1.00 0.00 C ATOM 882 C PHE A 58 -6.402 4.451 -7.794 1.00 0.00 C ATOM 883 O PHE A 58 -5.324 4.731 -8.318 1.00 0.00 O ATOM 884 CB PHE A 58 -7.717 2.368 -8.210 1.00 0.00 C ATOM 885 CG PHE A 58 -8.006 0.925 -7.905 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.399 0.271 -6.841 1.00 0.00 C ATOM 887 CD2 PHE A 58 -8.895 0.220 -8.697 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.679 -1.056 -6.581 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.175 -1.103 -8.441 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.569 -1.741 -7.384 1.00 0.00 C ATOM 0 H PHE A 58 -7.927 2.425 -5.728 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.741 2.464 -7.344 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.647 2.932 -8.139 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.376 2.444 -9.242 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.702 0.805 -6.212 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.376 0.715 -9.528 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.203 -1.557 -5.751 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -9.870 -1.640 -9.070 1.00 0.00 H new ATOM 0 HZ PHE A 58 -8.790 -2.779 -7.182 1.00 0.00 H new ATOM 900 N PRO A 59 -7.375 5.371 -7.653 1.00 0.00 N ATOM 901 CA PRO A 59 -7.210 6.757 -8.109 1.00 0.00 C ATOM 902 C PRO A 59 -5.994 7.428 -7.482 1.00 0.00 C ATOM 903 O PRO A 59 -5.314 8.229 -8.123 1.00 0.00 O ATOM 904 CB PRO A 59 -8.497 7.446 -7.650 1.00 0.00 C ATOM 905 CG PRO A 59 -9.490 6.345 -7.505 1.00 0.00 C ATOM 906 CD PRO A 59 -8.706 5.145 -7.055 1.00 0.00 C ATOM 0 HA PRO A 59 -7.046 6.813 -9.185 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.349 7.971 -6.707 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.831 8.186 -8.378 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.259 6.605 -6.778 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.998 6.149 -8.449 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.654 5.082 -5.968 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.154 4.216 -7.407 1.00 0.00 H new ATOM 914 N LEU A 60 -5.726 7.095 -6.225 1.00 0.00 N ATOM 915 CA LEU A 60 -4.591 7.663 -5.508 1.00 0.00 C ATOM 916 C LEU A 60 -3.276 7.113 -6.055 1.00 0.00 C ATOM 917 O LEU A 60 -2.370 7.869 -6.405 1.00 0.00 O ATOM 918 CB LEU A 60 -4.710 7.353 -4.010 1.00 0.00 C ATOM 919 CG LEU A 60 -3.425 7.546 -3.191 1.00 0.00 C ATOM 920 CD1 LEU A 60 -3.543 8.736 -2.262 1.00 0.00 C ATOM 921 CD2 LEU A 60 -3.089 6.289 -2.400 1.00 0.00 C ATOM 0 H LEU A 60 -6.280 6.434 -5.681 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.597 8.744 -5.651 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.489 7.987 -3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.042 6.321 -3.895 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.613 7.739 -3.892 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.619 8.848 -1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.721 9.638 -2.847 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.374 8.580 -1.574 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.175 6.452 -1.829 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.907 6.059 -1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.944 5.455 -3.087 1.00 0.00 H new ATOM 933 N LEU A 61 -3.178 5.791 -6.109 1.00 0.00 N ATOM 934 CA LEU A 61 -1.972 5.126 -6.591 1.00 0.00 C ATOM 935 C LEU A 61 -1.693 5.413 -8.068 1.00 0.00 C ATOM 936 O LEU A 61 -0.670 4.981 -8.600 1.00 0.00 O ATOM 937 CB LEU A 61 -2.077 3.616 -6.381 1.00 0.00 C ATOM 938 CG LEU A 61 -3.418 2.995 -6.779 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.351 2.428 -8.187 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.821 1.917 -5.781 1.00 0.00 C ATOM 0 H LEU A 61 -3.922 5.155 -5.824 1.00 0.00 H new ATOM 0 HA LEU A 61 -1.141 5.528 -6.011 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.286 3.130 -6.952 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.891 3.398 -5.329 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.177 3.777 -6.766 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.315 1.991 -8.450 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.110 3.226 -8.890 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.580 1.659 -8.233 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -4.777 1.485 -6.078 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.060 1.136 -5.762 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -3.915 2.357 -4.788 1.00 0.00 H new ATOM 952 N GLU A 62 -2.594 6.127 -8.737 1.00 0.00 N ATOM 953 CA GLU A 62 -2.411 6.437 -10.150 1.00 0.00 C ATOM 954 C GLU A 62 -1.974 7.887 -10.345 1.00 0.00 C ATOM 955 O GLU A 62 -1.562 8.278 -11.437 1.00 0.00 O ATOM 956 CB GLU A 62 -3.708 6.176 -10.918 1.00 0.00 C ATOM 957 CG GLU A 62 -3.727 4.842 -11.644 1.00 0.00 C ATOM 958 CD GLU A 62 -3.006 4.897 -12.975 1.00 0.00 C ATOM 959 OE1 GLU A 62 -3.587 5.430 -13.943 1.00 0.00 O ATOM 960 OE2 GLU A 62 -1.860 4.407 -13.050 1.00 0.00 O ATOM 0 H GLU A 62 -3.451 6.499 -8.327 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.625 5.789 -10.538 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.546 6.213 -10.222 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.859 6.976 -11.642 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.264 4.082 -11.014 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.760 4.535 -11.806 1.00 0.00 H new ATOM 967 N SER A 63 -2.061 8.679 -9.282 1.00 0.00 N ATOM 968 CA SER A 63 -1.670 10.081 -9.343 1.00 0.00 C ATOM 969 C SER A 63 -0.373 10.310 -8.572 1.00 0.00 C ATOM 970 O SER A 63 -0.286 10.015 -7.380 1.00 0.00 O ATOM 971 CB SER A 63 -2.780 10.959 -8.777 1.00 0.00 C ATOM 972 OG SER A 63 -2.808 12.223 -9.417 1.00 0.00 O ATOM 0 H SER A 63 -2.398 8.374 -8.369 1.00 0.00 H new ATOM 0 HA SER A 63 -1.503 10.349 -10.386 1.00 0.00 H new ATOM 0 HB2 SER A 63 -3.742 10.462 -8.905 1.00 0.00 H new ATOM 0 HB3 SER A 63 -2.631 11.094 -7.706 1.00 0.00 H new ATOM 0 HG SER A 63 -3.530 12.766 -9.037 1.00 0.00 H new ATOM 978 N ASP A 64 0.634 10.828 -9.265 1.00 0.00 N ATOM 979 CA ASP A 64 1.933 11.087 -8.654 1.00 0.00 C ATOM 980 C ASP A 64 1.818 12.077 -7.498 1.00 0.00 C ATOM 981 O ASP A 64 2.298 11.814 -6.396 1.00 0.00 O ATOM 982 CB ASP A 64 2.912 11.620 -9.704 1.00 0.00 C ATOM 983 CG ASP A 64 4.255 10.916 -9.658 1.00 0.00 C ATOM 984 OD1 ASP A 64 4.371 9.896 -8.945 1.00 0.00 O ATOM 985 OD2 ASP A 64 5.194 11.385 -10.336 1.00 0.00 O ATOM 0 H ASP A 64 0.576 11.078 -10.252 1.00 0.00 H new ATOM 0 HA ASP A 64 2.309 10.145 -8.255 1.00 0.00 H new ATOM 0 HB2 ASP A 64 2.476 11.500 -10.696 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.060 12.689 -9.548 1.00 0.00 H new ATOM 990 N GLU A 65 1.180 13.212 -7.756 1.00 0.00 N ATOM 991 CA GLU A 65 1.005 14.238 -6.733 1.00 0.00 C ATOM 992 C GLU A 65 0.263 13.676 -5.527 1.00 0.00 C ATOM 993 O GLU A 65 0.686 13.856 -4.384 1.00 0.00 O ATOM 994 CB GLU A 65 0.240 15.432 -7.304 1.00 0.00 C ATOM 995 CG GLU A 65 -1.074 15.052 -7.965 1.00 0.00 C ATOM 996 CD GLU A 65 -1.390 15.916 -9.169 1.00 0.00 C ATOM 997 OE1 GLU A 65 -0.440 16.345 -9.858 1.00 0.00 O ATOM 998 OE2 GLU A 65 -2.586 16.164 -9.424 1.00 0.00 O ATOM 0 H GLU A 65 0.776 13.446 -8.663 1.00 0.00 H new ATOM 0 HA GLU A 65 1.992 14.569 -6.411 1.00 0.00 H new ATOM 0 HB2 GLU A 65 0.041 16.143 -6.502 1.00 0.00 H new ATOM 0 HB3 GLU A 65 0.870 15.942 -8.033 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.033 14.007 -8.273 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.881 15.139 -7.238 1.00 0.00 H new ATOM 1005 N LEU A 66 -0.841 12.989 -5.791 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.640 12.391 -4.733 1.00 0.00 C ATOM 1007 C LEU A 66 -0.815 11.370 -3.951 1.00 0.00 C ATOM 1008 O LEU A 66 -1.056 11.132 -2.768 1.00 0.00 O ATOM 1009 CB LEU A 66 -2.891 11.735 -5.329 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.210 12.151 -4.684 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.172 11.876 -3.194 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.493 13.622 -4.957 1.00 0.00 C ATOM 0 H LEU A 66 -1.203 12.833 -6.732 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.952 13.174 -4.042 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -2.934 11.971 -6.392 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.789 10.653 -5.246 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.017 11.563 -5.121 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.118 12.177 -2.744 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.012 10.811 -3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.359 12.442 -2.740 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.437 13.904 -4.491 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.688 14.230 -4.544 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.556 13.787 -6.033 1.00 0.00 H new ATOM 1024 N PHE A 67 0.168 10.780 -4.624 1.00 0.00 N ATOM 1025 CA PHE A 67 1.038 9.794 -3.997 1.00 0.00 C ATOM 1026 C PHE A 67 2.105 10.462 -3.145 1.00 0.00 C ATOM 1027 O PHE A 67 2.261 10.139 -1.972 1.00 0.00 O ATOM 1028 CB PHE A 67 1.716 8.910 -5.044 1.00 0.00 C ATOM 1029 CG PHE A 67 2.046 7.546 -4.513 1.00 0.00 C ATOM 1030 CD1 PHE A 67 1.032 6.688 -4.139 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.363 7.126 -4.370 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.315 5.438 -3.635 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.651 5.873 -3.861 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.622 5.029 -3.494 1.00 0.00 C ATOM 0 H PHE A 67 0.381 10.968 -5.604 1.00 0.00 H new ATOM 0 HA PHE A 67 0.407 9.175 -3.359 1.00 0.00 H new ATOM 0 HB2 PHE A 67 1.062 8.811 -5.911 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.630 9.394 -5.388 1.00 0.00 H new ATOM 0 HD1 PHE A 67 0.003 7.001 -4.243 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.169 7.784 -4.659 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.510 4.777 -3.350 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.677 5.556 -3.751 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.842 4.049 -3.097 1.00 0.00 H new ATOM 1044 N GLU A 68 2.840 11.396 -3.742 1.00 0.00 N ATOM 1045 CA GLU A 68 3.901 12.106 -3.033 1.00 0.00 C ATOM 1046 C GLU A 68 3.449 12.523 -1.636 1.00 0.00 C ATOM 1047 O GLU A 68 4.156 12.301 -0.660 1.00 0.00 O ATOM 1048 CB GLU A 68 4.339 13.335 -3.832 1.00 0.00 C ATOM 1049 CG GLU A 68 5.334 13.018 -4.939 1.00 0.00 C ATOM 1050 CD GLU A 68 4.941 13.625 -6.272 1.00 0.00 C ATOM 1051 OE1 GLU A 68 4.258 14.671 -6.270 1.00 0.00 O ATOM 1052 OE2 GLU A 68 5.316 13.055 -7.318 1.00 0.00 O ATOM 0 H GLU A 68 2.721 11.679 -4.715 1.00 0.00 H new ATOM 0 HA GLU A 68 4.747 11.428 -2.927 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.459 13.806 -4.270 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.784 14.061 -3.152 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.319 13.387 -4.653 1.00 0.00 H new ATOM 0 HG3 GLU A 68 5.418 11.937 -5.048 1.00 0.00 H new ATOM 1059 N GLN A 69 2.266 13.122 -1.554 1.00 0.00 N ATOM 1060 CA GLN A 69 1.715 13.571 -0.277 1.00 0.00 C ATOM 1061 C GLN A 69 1.588 12.416 0.713 1.00 0.00 C ATOM 1062 O GLN A 69 2.183 12.436 1.790 1.00 0.00 O ATOM 1063 CB GLN A 69 0.346 14.214 -0.497 1.00 0.00 C ATOM 1064 CG GLN A 69 0.403 15.522 -1.270 1.00 0.00 C ATOM 1065 CD GLN A 69 -0.969 16.019 -1.675 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -1.791 15.258 -2.186 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -1.224 17.302 -1.450 1.00 0.00 N ATOM 0 H GLN A 69 1.667 13.309 -2.358 1.00 0.00 H new ATOM 0 HA GLN A 69 2.402 14.305 0.144 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -0.293 13.513 -1.033 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.121 14.394 0.471 1.00 0.00 H new ATOM 0 HG2 GLN A 69 0.894 16.280 -0.659 1.00 0.00 H new ATOM 0 HG3 GLN A 69 1.014 15.386 -2.162 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -0.513 17.896 -1.024 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.131 17.694 -1.703 1.00 0.00 H new ATOM 1076 N HIS A 70 0.791 11.420 0.346 1.00 0.00 N ATOM 1077 CA HIS A 70 0.569 10.267 1.212 1.00 0.00 C ATOM 1078 C HIS A 70 1.880 9.522 1.442 1.00 0.00 C ATOM 1079 O HIS A 70 2.253 9.239 2.581 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.475 9.333 0.597 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.858 9.556 1.123 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.235 9.241 2.411 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -2.962 10.069 0.528 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.507 9.548 2.587 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -3.972 10.053 1.459 1.00 0.00 N ATOM 0 H HIS A 70 0.289 11.386 -0.541 1.00 0.00 H new ATOM 0 HA HIS A 70 0.194 10.618 2.173 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.480 9.468 -0.485 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.184 8.300 0.788 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -3.034 10.424 -0.489 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -4.071 9.410 3.498 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -4.926 10.378 1.304 1.00 0.00 H new ATOM 1093 N TYR A 71 2.580 9.224 0.357 1.00 0.00 N ATOM 1094 CA TYR A 71 3.861 8.530 0.427 1.00 0.00 C ATOM 1095 C TYR A 71 4.926 9.410 1.098 1.00 0.00 C ATOM 1096 O TYR A 71 6.001 8.927 1.447 1.00 0.00 O ATOM 1097 CB TYR A 71 4.295 8.118 -0.990 1.00 0.00 C ATOM 1098 CG TYR A 71 5.789 7.969 -1.196 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.480 6.881 -0.680 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.503 8.913 -1.924 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.840 6.738 -0.882 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.862 8.775 -2.132 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.524 7.686 -1.607 1.00 0.00 C ATOM 1104 OH TYR A 71 9.876 7.543 -1.815 1.00 0.00 O ATOM 0 H TYR A 71 2.280 9.454 -0.591 1.00 0.00 H new ATOM 0 HA TYR A 71 3.749 7.634 1.038 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.815 7.171 -1.237 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.920 8.859 -1.696 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.946 6.134 -0.111 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.987 9.769 -2.334 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.363 5.886 -0.473 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.402 9.516 -2.703 1.00 0.00 H new ATOM 0 HH TYR A 71 10.196 6.744 -1.347 1.00 0.00 H new ATOM 1114 N LYS A 72 4.619 10.702 1.283 1.00 0.00 N ATOM 1115 CA LYS A 72 5.552 11.636 1.917 1.00 0.00 C ATOM 1116 C LYS A 72 5.824 11.247 3.363 1.00 0.00 C ATOM 1117 O LYS A 72 6.946 10.893 3.723 1.00 0.00 O ATOM 1118 CB LYS A 72 5.008 13.066 1.881 1.00 0.00 C ATOM 1119 CG LYS A 72 6.002 14.099 2.380 1.00 0.00 C ATOM 1120 CD LYS A 72 5.580 15.509 1.995 1.00 0.00 C ATOM 1121 CE LYS A 72 5.690 15.736 0.495 1.00 0.00 C ATOM 1122 NZ LYS A 72 4.581 16.583 -0.026 1.00 0.00 N ATOM 0 H LYS A 72 3.732 11.121 1.002 1.00 0.00 H new ATOM 0 HA LYS A 72 6.483 11.589 1.352 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.721 13.312 0.859 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.104 13.119 2.488 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.090 14.027 3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 72 6.988 13.887 1.966 1.00 0.00 H new ATOM 0 HD2 LYS A 72 4.553 15.682 2.315 1.00 0.00 H new ATOM 0 HD3 LYS A 72 6.204 16.232 2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 72 6.645 16.211 0.270 1.00 0.00 H new ATOM 0 HE3 LYS A 72 5.683 14.774 -0.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 4.695 16.712 -1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 3.670 16.119 0.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 4.602 17.510 0.444 1.00 0.00 H new ATOM 1136 N GLU A 73 4.785 11.322 4.191 1.00 0.00 N ATOM 1137 CA GLU A 73 4.907 10.981 5.604 1.00 0.00 C ATOM 1138 C GLU A 73 5.541 9.606 5.765 1.00 0.00 C ATOM 1139 O GLU A 73 6.387 9.393 6.635 1.00 0.00 O ATOM 1140 CB GLU A 73 3.530 11.009 6.273 1.00 0.00 C ATOM 1141 CG GLU A 73 3.410 12.040 7.383 1.00 0.00 C ATOM 1142 CD GLU A 73 2.068 12.746 7.383 1.00 0.00 C ATOM 1143 OE1 GLU A 73 1.526 12.992 6.285 1.00 0.00 O ATOM 1144 OE2 GLU A 73 1.559 13.053 8.482 1.00 0.00 O ATOM 0 H GLU A 73 3.850 11.616 3.907 1.00 0.00 H new ATOM 0 HA GLU A 73 5.549 11.718 6.087 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.773 11.213 5.516 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.314 10.022 6.682 1.00 0.00 H new ATOM 0 HG2 GLU A 73 3.558 11.551 8.346 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.204 12.778 7.275 1.00 0.00 H new ATOM 1151 N ALA A 74 5.135 8.679 4.907 1.00 0.00 N ATOM 1152 CA ALA A 74 5.666 7.326 4.934 1.00 0.00 C ATOM 1153 C ALA A 74 7.104 7.303 4.439 1.00 0.00 C ATOM 1154 O ALA A 74 7.896 6.453 4.844 1.00 0.00 O ATOM 1155 CB ALA A 74 4.810 6.405 4.085 1.00 0.00 C ATOM 0 H ALA A 74 4.437 8.842 4.182 1.00 0.00 H new ATOM 0 HA ALA A 74 5.648 6.974 5.965 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.221 5.396 4.116 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.792 6.394 4.473 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.802 6.762 3.055 1.00 0.00 H new ATOM 1161 N SER A 75 7.438 8.247 3.561 1.00 0.00 N ATOM 1162 CA SER A 75 8.788 8.329 3.021 1.00 0.00 C ATOM 1163 C SER A 75 9.787 8.543 4.150 1.00 0.00 C ATOM 1164 O SER A 75 10.738 7.783 4.304 1.00 0.00 O ATOM 1165 CB SER A 75 8.903 9.462 1.998 1.00 0.00 C ATOM 1166 OG SER A 75 10.033 9.281 1.165 1.00 0.00 O ATOM 0 H SER A 75 6.796 8.959 3.212 1.00 0.00 H new ATOM 0 HA SER A 75 9.011 7.390 2.515 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.000 9.500 1.389 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.978 10.418 2.516 1.00 0.00 H new ATOM 0 HG SER A 75 9.760 8.836 0.336 1.00 0.00 H new ATOM 1172 N ALA A 76 9.562 9.584 4.949 1.00 0.00 N ATOM 1173 CA ALA A 76 10.446 9.879 6.073 1.00 0.00 C ATOM 1174 C ALA A 76 10.718 8.604 6.868 1.00 0.00 C ATOM 1175 O ALA A 76 11.834 8.369 7.331 1.00 0.00 O ATOM 1176 CB ALA A 76 9.842 10.957 6.961 1.00 0.00 C ATOM 0 H ALA A 76 8.782 10.232 4.840 1.00 0.00 H new ATOM 0 HA ALA A 76 11.393 10.257 5.689 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.516 11.163 7.793 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.695 11.867 6.380 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.882 10.614 7.348 1.00 0.00 H new ATOM 1182 N ALA A 77 9.689 7.768 6.981 1.00 0.00 N ATOM 1183 CA ALA A 77 9.807 6.490 7.674 1.00 0.00 C ATOM 1184 C ALA A 77 10.500 5.483 6.763 1.00 0.00 C ATOM 1185 O ALA A 77 11.275 4.640 7.213 1.00 0.00 O ATOM 1186 CB ALA A 77 8.434 5.985 8.083 1.00 0.00 C ATOM 0 H ALA A 77 8.761 7.955 6.600 1.00 0.00 H new ATOM 0 HA ALA A 77 10.403 6.621 8.577 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.536 5.030 8.599 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.963 6.709 8.748 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.816 5.853 7.195 1.00 0.00 H new ATOM 1192 N TYR A 78 10.219 5.607 5.468 1.00 0.00 N ATOM 1193 CA TYR A 78 10.811 4.750 4.443 1.00 0.00 C ATOM 1194 C TYR A 78 12.305 4.594 4.680 1.00 0.00 C ATOM 1195 O TYR A 78 12.811 3.485 4.854 1.00 0.00 O ATOM 1196 CB TYR A 78 10.572 5.378 3.067 1.00 0.00 C ATOM 1197 CG TYR A 78 10.993 4.533 1.878 1.00 0.00 C ATOM 1198 CD1 TYR A 78 11.661 3.326 2.035 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.724 4.967 0.582 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.048 2.579 0.942 1.00 0.00 C ATOM 1201 CE2 TYR A 78 11.109 4.221 -0.516 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.773 3.026 -0.330 1.00 0.00 C ATOM 1203 OH TYR A 78 12.165 2.274 -1.415 1.00 0.00 O ATOM 0 H TYR A 78 9.574 6.305 5.099 1.00 0.00 H new ATOM 0 HA TYR A 78 10.347 3.765 4.489 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.510 5.605 2.971 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.106 6.327 3.023 1.00 0.00 H new ATOM 0 HD1 TYR A 78 11.881 2.966 3.029 1.00 0.00 H new ATOM 0 HD2 TYR A 78 10.206 5.903 0.433 1.00 0.00 H new ATOM 0 HE1 TYR A 78 12.567 1.643 1.085 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.891 4.572 -1.514 1.00 0.00 H new ATOM 0 HH TYR A 78 11.895 2.727 -2.241 1.00 0.00 H new ATOM 1213 N GLU A 79 13.004 5.720 4.686 1.00 0.00 N ATOM 1214 CA GLU A 79 14.442 5.722 4.898 1.00 0.00 C ATOM 1215 C GLU A 79 14.793 5.073 6.230 1.00 0.00 C ATOM 1216 O GLU A 79 15.675 4.221 6.304 1.00 0.00 O ATOM 1217 CB GLU A 79 14.982 7.151 4.844 1.00 0.00 C ATOM 1218 CG GLU A 79 15.016 7.728 3.438 1.00 0.00 C ATOM 1219 CD GLU A 79 15.845 8.995 3.343 1.00 0.00 C ATOM 1220 OE1 GLU A 79 15.282 10.091 3.555 1.00 0.00 O ATOM 1221 OE2 GLU A 79 17.054 8.892 3.053 1.00 0.00 O ATOM 0 H GLU A 79 12.597 6.645 4.546 1.00 0.00 H new ATOM 0 HA GLU A 79 14.907 5.140 4.102 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.365 7.789 5.476 1.00 0.00 H new ATOM 0 HB3 GLU A 79 15.989 7.167 5.261 1.00 0.00 H new ATOM 0 HG2 GLU A 79 15.421 6.982 2.754 1.00 0.00 H new ATOM 0 HG3 GLU A 79 13.998 7.940 3.112 1.00 0.00 H new ATOM 1228 N SER A 80 14.088 5.481 7.275 1.00 0.00 N ATOM 1229 CA SER A 80 14.314 4.944 8.604 1.00 0.00 C ATOM 1230 C SER A 80 14.116 3.432 8.618 1.00 0.00 C ATOM 1231 O SER A 80 14.860 2.704 9.274 1.00 0.00 O ATOM 1232 CB SER A 80 13.371 5.604 9.609 1.00 0.00 C ATOM 1233 OG SER A 80 13.857 6.876 10.003 1.00 0.00 O ATOM 0 H SER A 80 13.352 6.185 7.225 1.00 0.00 H new ATOM 0 HA SER A 80 15.344 5.160 8.888 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.380 5.710 9.168 1.00 0.00 H new ATOM 0 HB3 SER A 80 13.263 4.965 10.485 1.00 0.00 H new ATOM 0 HG SER A 80 13.236 7.279 10.645 1.00 0.00 H new ATOM 1239 N PHE A 81 13.105 2.967 7.892 1.00 0.00 N ATOM 1240 CA PHE A 81 12.802 1.544 7.824 1.00 0.00 C ATOM 1241 C PHE A 81 13.862 0.782 7.033 1.00 0.00 C ATOM 1242 O PHE A 81 14.433 -0.190 7.528 1.00 0.00 O ATOM 1243 CB PHE A 81 11.419 1.328 7.208 1.00 0.00 C ATOM 1244 CG PHE A 81 10.295 1.532 8.186 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.350 0.970 9.452 1.00 0.00 C ATOM 1246 CD2 PHE A 81 9.187 2.289 7.841 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.323 1.161 10.356 1.00 0.00 C ATOM 1248 CE2 PHE A 81 8.155 2.482 8.741 1.00 0.00 C ATOM 1249 CZ PHE A 81 8.223 1.918 10.000 1.00 0.00 C ATOM 0 H PHE A 81 12.481 3.557 7.342 1.00 0.00 H new ATOM 0 HA PHE A 81 12.804 1.152 8.841 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.291 2.013 6.370 1.00 0.00 H new ATOM 0 HB3 PHE A 81 11.362 0.317 6.805 1.00 0.00 H new ATOM 0 HD1 PHE A 81 11.206 0.376 9.735 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.129 2.733 6.858 1.00 0.00 H new ATOM 0 HE1 PHE A 81 9.380 0.719 11.340 1.00 0.00 H new ATOM 0 HE2 PHE A 81 7.296 3.073 8.460 1.00 0.00 H new ATOM 0 HZ PHE A 81 7.418 2.068 10.705 1.00 0.00 H new ATOM 1259 N LYS A 82 14.123 1.217 5.802 1.00 0.00 N ATOM 1260 CA LYS A 82 15.118 0.553 4.964 1.00 0.00 C ATOM 1261 C LYS A 82 16.524 0.735 5.531 1.00 0.00 C ATOM 1262 O LYS A 82 17.415 -0.075 5.271 1.00 0.00 O ATOM 1263 CB LYS A 82 15.058 1.072 3.522 1.00 0.00 C ATOM 1264 CG LYS A 82 15.152 2.585 3.396 1.00 0.00 C ATOM 1265 CD LYS A 82 16.068 2.990 2.249 1.00 0.00 C ATOM 1266 CE LYS A 82 16.463 4.455 2.336 1.00 0.00 C ATOM 1267 NZ LYS A 82 17.836 4.694 1.812 1.00 0.00 N ATOM 0 H LYS A 82 13.665 2.018 5.367 1.00 0.00 H new ATOM 0 HA LYS A 82 14.884 -0.512 4.958 1.00 0.00 H new ATOM 0 HB2 LYS A 82 15.870 0.621 2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 82 14.125 0.739 3.067 1.00 0.00 H new ATOM 0 HG2 LYS A 82 14.158 3.001 3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 82 15.526 3.007 4.329 1.00 0.00 H new ATOM 0 HD2 LYS A 82 16.964 2.370 2.263 1.00 0.00 H new ATOM 0 HD3 LYS A 82 15.566 2.804 1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 82 15.750 5.057 1.773 1.00 0.00 H new ATOM 0 HE3 LYS A 82 16.408 4.784 3.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 18.066 5.705 1.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 18.520 4.140 2.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 17.882 4.404 0.814 1.00 0.00 H new