USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 490 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 LYS NZ :NH3+ -131:sc= 0 (180deg=0) USER MOD Set 1.2: A 82 LYS NZ :NH3+ -101:sc= -0.0574 (180deg=-0.123) USER MOD Set 2.1: A 27 GLN : amide:sc= -0.193 K(o=-0.19,f=-1.1) USER MOD Set 2.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 29 TYR OH : rot 180:sc= -0.808 USER MOD Single : A 31 LYS NZ :NH3+ -120:sc= 0.7 (180deg=-1.99!) USER MOD Single : A 33 SER OG : rot -55:sc= 0.618 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.319 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.432 K(o=-0.43,f=-3.1!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 105:sc= -2.85! USER MOD Single : A 48 MET CE :methyl -119:sc= -4.96! (180deg=-12.2!) USER MOD Single : A 55 GLN : amide:sc= -0.668 K(o=-0.67,f=0) USER MOD Single : A 63 SER OG : rot 160:sc= -0.677 USER MOD Single : A 69 GLN : amide:sc= -0.0437 X(o=-0.044,f=0) USER MOD Single : A 70 HIS : no HD1:sc= -2.55 K(o=-2.6,f=-0.85) 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= -0.057 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 291 N GLN A 20 -9.417 -6.775 -10.184 1.00 0.00 N ATOM 292 CA GLN A 20 -9.161 -5.365 -10.454 1.00 0.00 C ATOM 293 C GLN A 20 -8.666 -4.662 -9.195 1.00 0.00 C ATOM 294 O GLN A 20 -7.835 -3.755 -9.259 1.00 0.00 O ATOM 295 CB GLN A 20 -10.429 -4.680 -10.965 1.00 0.00 C ATOM 296 CG GLN A 20 -10.591 -4.739 -12.475 1.00 0.00 C ATOM 297 CD GLN A 20 -11.455 -3.614 -13.011 1.00 0.00 C ATOM 298 OE1 GLN A 20 -10.974 -2.733 -13.725 1.00 0.00 O ATOM 299 NE2 GLN A 20 -12.738 -3.636 -12.667 1.00 0.00 N ATOM 0 HA GLN A 20 -8.390 -5.299 -11.221 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -11.296 -5.146 -10.497 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.419 -3.636 -10.650 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -9.608 -4.693 -12.945 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -11.033 -5.696 -12.753 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -13.094 -4.385 -12.073 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.367 -2.904 -12.996 1.00 0.00 H new ATOM 308 N ARG A 21 -9.186 -5.090 -8.049 1.00 0.00 N ATOM 309 CA ARG A 21 -8.806 -4.508 -6.767 1.00 0.00 C ATOM 310 C ARG A 21 -7.298 -4.593 -6.547 1.00 0.00 C ATOM 311 O ARG A 21 -6.630 -3.572 -6.391 1.00 0.00 O ATOM 312 CB ARG A 21 -9.554 -5.205 -5.638 1.00 0.00 C ATOM 313 CG ARG A 21 -10.828 -4.475 -5.251 1.00 0.00 C ATOM 314 CD ARG A 21 -11.872 -5.407 -4.661 1.00 0.00 C ATOM 315 NE ARG A 21 -13.225 -4.887 -4.859 1.00 0.00 N ATOM 316 CZ ARG A 21 -14.243 -5.112 -4.031 1.00 0.00 C ATOM 317 NH1 ARG A 21 -14.082 -5.870 -2.954 1.00 0.00 N ATOM 318 NH2 ARG A 21 -15.431 -4.579 -4.285 1.00 0.00 N ATOM 0 H ARG A 21 -9.874 -5.840 -7.982 1.00 0.00 H new ATOM 0 HA ARG A 21 -9.079 -3.453 -6.774 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -9.800 -6.222 -5.942 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.903 -5.281 -4.767 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -10.591 -3.695 -4.528 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.241 -3.980 -6.130 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.787 -6.390 -5.124 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.684 -5.539 -3.596 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.400 -4.315 -5.685 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -13.172 -6.286 -2.755 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -14.868 -6.037 -2.326 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.563 -3.998 -5.113 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -16.212 -4.750 -3.652 1.00 0.00 H new ATOM 332 N GLN A 22 -6.765 -5.809 -6.545 1.00 0.00 N ATOM 333 CA GLN A 22 -5.333 -6.008 -6.355 1.00 0.00 C ATOM 334 C GLN A 22 -4.544 -5.414 -7.518 1.00 0.00 C ATOM 335 O GLN A 22 -3.340 -5.180 -7.409 1.00 0.00 O ATOM 336 CB GLN A 22 -5.011 -7.497 -6.219 1.00 0.00 C ATOM 337 CG GLN A 22 -5.138 -8.019 -4.799 1.00 0.00 C ATOM 338 CD GLN A 22 -6.581 -8.230 -4.385 1.00 0.00 C ATOM 339 OE1 GLN A 22 -7.328 -8.953 -5.043 1.00 0.00 O ATOM 340 NE2 GLN A 22 -6.980 -7.596 -3.287 1.00 0.00 N ATOM 0 H GLN A 22 -7.300 -6.668 -6.672 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.042 -5.497 -5.437 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.678 -8.065 -6.867 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.995 -7.674 -6.573 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.597 -8.961 -4.712 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.666 -7.316 -4.113 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.326 -7.006 -2.772 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.940 -7.699 -2.959 1.00 0.00 H new ATOM 349 N ALA A 23 -5.229 -5.177 -8.635 1.00 0.00 N ATOM 350 CA ALA A 23 -4.587 -4.615 -9.819 1.00 0.00 C ATOM 351 C ALA A 23 -4.014 -3.231 -9.532 1.00 0.00 C ATOM 352 O ALA A 23 -2.797 -3.054 -9.456 1.00 0.00 O ATOM 353 CB ALA A 23 -5.576 -4.554 -10.974 1.00 0.00 C ATOM 0 H ALA A 23 -6.226 -5.365 -8.744 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.759 -5.267 -10.098 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -5.085 -4.133 -11.851 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.930 -5.559 -11.203 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.422 -3.926 -10.695 1.00 0.00 H new ATOM 359 N LEU A 24 -4.897 -2.251 -9.376 1.00 0.00 N ATOM 360 CA LEU A 24 -4.476 -0.887 -9.102 1.00 0.00 C ATOM 361 C LEU A 24 -3.795 -0.790 -7.738 1.00 0.00 C ATOM 362 O LEU A 24 -2.833 -0.039 -7.561 1.00 0.00 O ATOM 363 CB LEU A 24 -5.679 0.050 -9.167 1.00 0.00 C ATOM 364 CG LEU A 24 -5.957 0.644 -10.543 1.00 0.00 C ATOM 365 CD1 LEU A 24 -4.762 1.443 -11.039 1.00 0.00 C ATOM 366 CD2 LEU A 24 -6.309 -0.464 -11.521 1.00 0.00 C ATOM 0 H LEU A 24 -5.907 -2.378 -9.435 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.752 -0.588 -9.860 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -6.564 -0.495 -8.837 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.525 0.865 -8.460 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.804 1.326 -10.466 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.984 1.857 -12.023 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.553 2.255 -10.342 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.891 0.791 -11.108 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.507 -0.034 -12.503 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.477 -1.164 -11.593 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.197 -0.990 -11.170 1.00 0.00 H new ATOM 378 N GLY A 25 -4.287 -1.562 -6.774 1.00 0.00 N ATOM 379 CA GLY A 25 -3.694 -1.537 -5.451 1.00 0.00 C ATOM 380 C GLY A 25 -2.238 -1.946 -5.501 1.00 0.00 C ATOM 381 O GLY A 25 -1.386 -1.357 -4.826 1.00 0.00 O ATOM 0 H GLY A 25 -5.077 -2.198 -6.884 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.780 -0.536 -5.029 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.242 -2.209 -4.790 1.00 0.00 H new ATOM 385 N GLU A 26 -1.941 -2.939 -6.333 1.00 0.00 N ATOM 386 CA GLU A 26 -0.572 -3.398 -6.495 1.00 0.00 C ATOM 387 C GLU A 26 0.311 -2.224 -6.903 1.00 0.00 C ATOM 388 O GLU A 26 1.495 -2.176 -6.566 1.00 0.00 O ATOM 389 CB GLU A 26 -0.493 -4.511 -7.541 1.00 0.00 C ATOM 390 CG GLU A 26 0.916 -5.038 -7.759 1.00 0.00 C ATOM 391 CD GLU A 26 0.990 -6.064 -8.872 1.00 0.00 C ATOM 392 OE1 GLU A 26 0.108 -6.947 -8.925 1.00 0.00 O ATOM 393 OE2 GLU A 26 1.931 -5.986 -9.690 1.00 0.00 O ATOM 0 H GLU A 26 -2.627 -3.437 -6.901 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.220 -3.803 -5.546 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.137 -5.335 -7.233 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.883 -4.138 -8.488 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.579 -4.205 -7.993 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.280 -5.485 -6.834 1.00 0.00 H new ATOM 400 N GLN A 27 -0.283 -1.262 -7.616 1.00 0.00 N ATOM 401 CA GLN A 27 0.449 -0.076 -8.046 1.00 0.00 C ATOM 402 C GLN A 27 1.010 0.656 -6.835 1.00 0.00 C ATOM 403 O GLN A 27 2.100 1.226 -6.887 1.00 0.00 O ATOM 404 CB GLN A 27 -0.452 0.866 -8.845 1.00 0.00 C ATOM 405 CG GLN A 27 -1.156 0.197 -10.012 1.00 0.00 C ATOM 406 CD GLN A 27 -0.881 0.888 -11.333 1.00 0.00 C ATOM 407 OE1 GLN A 27 -1.400 1.971 -11.601 1.00 0.00 O ATOM 408 NE2 GLN A 27 -0.058 0.263 -12.166 1.00 0.00 N ATOM 0 H GLN A 27 -1.261 -1.284 -7.904 1.00 0.00 H new ATOM 0 HA GLN A 27 1.268 -0.398 -8.689 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.201 1.291 -8.177 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.147 1.695 -9.221 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.836 -0.843 -10.077 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.230 0.189 -9.827 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.350 -0.634 -11.903 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.167 0.680 -13.069 1.00 0.00 H new ATOM 417 N LEU A 28 0.252 0.628 -5.741 1.00 0.00 N ATOM 418 CA LEU A 28 0.664 1.282 -4.502 1.00 0.00 C ATOM 419 C LEU A 28 2.029 0.770 -4.052 1.00 0.00 C ATOM 420 O LEU A 28 2.902 1.548 -3.668 1.00 0.00 O ATOM 421 CB LEU A 28 -0.370 1.032 -3.397 1.00 0.00 C ATOM 422 CG LEU A 28 -0.516 2.159 -2.369 1.00 0.00 C ATOM 423 CD1 LEU A 28 -1.367 3.278 -2.934 1.00 0.00 C ATOM 424 CD2 LEU A 28 -1.120 1.639 -1.070 1.00 0.00 C ATOM 0 H LEU A 28 -0.652 0.159 -5.688 1.00 0.00 H new ATOM 0 HA LEU A 28 0.734 2.353 -4.691 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.340 0.859 -3.863 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.101 0.116 -2.871 1.00 0.00 H new ATOM 0 HG LEU A 28 0.478 2.548 -2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.463 4.072 -2.193 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.896 3.675 -3.833 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.356 2.893 -3.183 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.213 2.459 -0.358 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.106 1.219 -1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.474 0.867 -0.652 1.00 0.00 H new ATOM 436 N TYR A 29 2.201 -0.549 -4.091 1.00 0.00 N ATOM 437 CA TYR A 29 3.458 -1.171 -3.673 1.00 0.00 C ATOM 438 C TYR A 29 4.597 -0.886 -4.656 1.00 0.00 C ATOM 439 O TYR A 29 5.689 -0.489 -4.250 1.00 0.00 O ATOM 440 CB TYR A 29 3.278 -2.683 -3.512 1.00 0.00 C ATOM 441 CG TYR A 29 4.540 -3.408 -3.095 1.00 0.00 C ATOM 442 CD1 TYR A 29 5.238 -3.031 -1.954 1.00 0.00 C ATOM 443 CD2 TYR A 29 5.034 -4.470 -3.844 1.00 0.00 C ATOM 444 CE1 TYR A 29 6.391 -3.692 -1.572 1.00 0.00 C ATOM 445 CE2 TYR A 29 6.185 -5.135 -3.468 1.00 0.00 C ATOM 446 CZ TYR A 29 6.859 -4.741 -2.331 1.00 0.00 C ATOM 447 OH TYR A 29 8.004 -5.402 -1.952 1.00 0.00 O ATOM 0 H TYR A 29 1.489 -1.208 -4.407 1.00 0.00 H new ATOM 0 HA TYR A 29 3.730 -0.732 -2.713 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.501 -2.870 -2.771 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.926 -3.100 -4.455 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.874 -2.209 -1.356 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.509 -4.780 -4.735 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.922 -3.387 -0.682 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.555 -5.958 -4.061 1.00 0.00 H new ATOM 0 HH TYR A 29 8.197 -6.117 -2.594 1.00 0.00 H new ATOM 457 N LYS A 30 4.349 -1.102 -5.946 1.00 0.00 N ATOM 458 CA LYS A 30 5.373 -0.881 -6.965 1.00 0.00 C ATOM 459 C LYS A 30 5.774 0.590 -7.047 1.00 0.00 C ATOM 460 O LYS A 30 6.935 0.912 -7.299 1.00 0.00 O ATOM 461 CB LYS A 30 4.884 -1.361 -8.332 1.00 0.00 C ATOM 462 CG LYS A 30 3.695 -0.578 -8.859 1.00 0.00 C ATOM 463 CD LYS A 30 3.121 -1.208 -10.122 1.00 0.00 C ATOM 464 CE LYS A 30 4.006 -0.943 -11.329 1.00 0.00 C ATOM 465 NZ LYS A 30 3.209 -0.768 -12.575 1.00 0.00 N ATOM 0 H LYS A 30 3.453 -1.428 -6.309 1.00 0.00 H new ATOM 0 HA LYS A 30 6.251 -1.458 -6.675 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.703 -1.289 -9.048 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.613 -2.415 -8.263 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.922 -0.530 -8.092 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.999 0.447 -9.069 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.014 -2.283 -9.977 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.123 -0.810 -10.307 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.603 -0.049 -11.152 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.703 -1.771 -11.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.850 -0.589 -13.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.658 -1.631 -12.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.562 0.038 -12.463 1.00 0.00 H new ATOM 479 N LYS A 31 4.808 1.477 -6.839 1.00 0.00 N ATOM 480 CA LYS A 31 5.063 2.910 -6.896 1.00 0.00 C ATOM 481 C LYS A 31 6.072 3.324 -5.826 1.00 0.00 C ATOM 482 O LYS A 31 6.929 4.177 -6.062 1.00 0.00 O ATOM 483 CB LYS A 31 3.755 3.681 -6.714 1.00 0.00 C ATOM 484 CG LYS A 31 3.894 5.176 -6.942 1.00 0.00 C ATOM 485 CD LYS A 31 3.849 5.523 -8.422 1.00 0.00 C ATOM 486 CE LYS A 31 2.649 6.394 -8.756 1.00 0.00 C ATOM 487 NZ LYS A 31 2.926 7.840 -8.524 1.00 0.00 N ATOM 0 H LYS A 31 3.841 1.228 -6.629 1.00 0.00 H new ATOM 0 HA LYS A 31 5.484 3.147 -7.873 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.010 3.284 -7.404 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.379 3.509 -5.705 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.093 5.700 -6.420 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.834 5.524 -6.514 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.765 6.042 -8.703 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.809 4.606 -9.010 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.369 6.241 -9.798 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.798 6.086 -8.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.259 8.212 -7.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.899 7.956 -8.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.813 8.363 -9.416 1.00 0.00 H new ATOM 501 N VAL A 32 5.968 2.704 -4.656 1.00 0.00 N ATOM 502 CA VAL A 32 6.876 2.991 -3.555 1.00 0.00 C ATOM 503 C VAL A 32 8.189 2.239 -3.723 1.00 0.00 C ATOM 504 O VAL A 32 9.266 2.796 -3.507 1.00 0.00 O ATOM 505 CB VAL A 32 6.246 2.644 -2.193 1.00 0.00 C ATOM 506 CG1 VAL A 32 5.041 3.532 -1.922 1.00 0.00 C ATOM 507 CG2 VAL A 32 5.856 1.174 -2.118 1.00 0.00 C ATOM 0 H VAL A 32 5.262 1.998 -4.447 1.00 0.00 H new ATOM 0 HA VAL A 32 7.075 4.062 -3.576 1.00 0.00 H new ATOM 0 HB VAL A 32 6.995 2.827 -1.423 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.608 3.273 -0.956 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.354 4.576 -1.912 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.297 3.384 -2.704 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.415 0.964 -1.144 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.131 0.949 -2.901 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.742 0.555 -2.256 1.00 0.00 H new ATOM 517 N SER A 33 8.098 0.974 -4.125 1.00 0.00 N ATOM 518 CA SER A 33 9.278 0.149 -4.343 1.00 0.00 C ATOM 519 C SER A 33 9.965 0.505 -5.659 1.00 0.00 C ATOM 520 O SER A 33 10.850 -0.215 -6.120 1.00 0.00 O ATOM 521 CB SER A 33 8.896 -1.330 -4.326 1.00 0.00 C ATOM 522 OG SER A 33 9.784 -2.077 -3.513 1.00 0.00 O ATOM 0 H SER A 33 7.214 0.498 -4.306 1.00 0.00 H new ATOM 0 HA SER A 33 9.982 0.343 -3.534 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.877 -1.441 -3.955 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.910 -1.724 -5.342 1.00 0.00 H new ATOM 0 HG SER A 33 10.706 -1.924 -3.809 1.00 0.00 H new ATOM 528 N ALA A 34 9.554 1.618 -6.266 1.00 0.00 N ATOM 529 CA ALA A 34 10.130 2.059 -7.527 1.00 0.00 C ATOM 530 C ALA A 34 11.603 2.436 -7.368 1.00 0.00 C ATOM 531 O ALA A 34 12.289 2.695 -8.356 1.00 0.00 O ATOM 532 CB ALA A 34 9.335 3.231 -8.081 1.00 0.00 C ATOM 0 H ALA A 34 8.823 2.229 -5.901 1.00 0.00 H new ATOM 0 HA ALA A 34 10.078 1.229 -8.232 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.774 3.554 -9.025 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.302 2.924 -8.247 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.359 4.056 -7.369 1.00 0.00 H new ATOM 538 N LYS A 35 12.089 2.468 -6.125 1.00 0.00 N ATOM 539 CA LYS A 35 13.485 2.819 -5.870 1.00 0.00 C ATOM 540 C LYS A 35 14.324 1.580 -5.544 1.00 0.00 C ATOM 541 O LYS A 35 15.551 1.661 -5.472 1.00 0.00 O ATOM 542 CB LYS A 35 13.580 3.829 -4.725 1.00 0.00 C ATOM 543 CG LYS A 35 13.087 3.285 -3.397 1.00 0.00 C ATOM 544 CD LYS A 35 13.443 4.214 -2.246 1.00 0.00 C ATOM 545 CE LYS A 35 14.629 3.690 -1.450 1.00 0.00 C ATOM 546 NZ LYS A 35 15.923 4.219 -1.964 1.00 0.00 N ATOM 0 H LYS A 35 11.543 2.258 -5.289 1.00 0.00 H new ATOM 0 HA LYS A 35 13.884 3.268 -6.779 1.00 0.00 H new ATOM 0 HB2 LYS A 35 14.617 4.147 -4.616 1.00 0.00 H new ATOM 0 HB3 LYS A 35 13.000 4.715 -4.983 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.006 3.151 -3.437 1.00 0.00 H new ATOM 0 HG3 LYS A 35 13.524 2.302 -3.221 1.00 0.00 H new ATOM 0 HD2 LYS A 35 13.675 5.205 -2.636 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.582 4.324 -1.587 1.00 0.00 H new ATOM 0 HE2 LYS A 35 14.514 3.968 -0.402 1.00 0.00 H new ATOM 0 HE3 LYS A 35 14.641 2.601 -1.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 16.593 3.434 -2.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 15.767 4.692 -2.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 16.314 4.901 -1.283 1.00 0.00 H new ATOM 560 N THR A 36 13.667 0.434 -5.363 1.00 0.00 N ATOM 561 CA THR A 36 14.370 -0.815 -5.065 1.00 0.00 C ATOM 562 C THR A 36 13.384 -1.954 -4.815 1.00 0.00 C ATOM 563 O THR A 36 12.185 -1.726 -4.653 1.00 0.00 O ATOM 564 CB THR A 36 15.290 -0.650 -3.851 1.00 0.00 C ATOM 565 OG1 THR A 36 15.858 -1.895 -3.481 1.00 0.00 O ATOM 566 CG2 THR A 36 14.587 -0.092 -2.634 1.00 0.00 C ATOM 0 H THR A 36 12.652 0.344 -5.417 1.00 0.00 H new ATOM 0 HA THR A 36 14.978 -1.064 -5.935 1.00 0.00 H new ATOM 0 HB THR A 36 16.055 0.060 -4.166 1.00 0.00 H new ATOM 0 HG1 THR A 36 16.444 -1.770 -2.705 1.00 0.00 H new ATOM 0 HG21 THR A 36 15.298 -0.002 -1.813 1.00 0.00 H new ATOM 0 HG22 THR A 36 14.177 0.890 -2.869 1.00 0.00 H new ATOM 0 HG23 THR A 36 13.778 -0.762 -2.342 1.00 0.00 H new ATOM 574 N SER A 37 13.898 -3.182 -4.787 1.00 0.00 N ATOM 575 CA SER A 37 13.062 -4.356 -4.559 1.00 0.00 C ATOM 576 C SER A 37 13.124 -4.800 -3.100 1.00 0.00 C ATOM 577 O SER A 37 13.082 -5.993 -2.796 1.00 0.00 O ATOM 578 CB SER A 37 13.498 -5.500 -5.476 1.00 0.00 C ATOM 579 OG SER A 37 13.980 -5.006 -6.715 1.00 0.00 O ATOM 0 H SER A 37 14.888 -3.388 -4.919 1.00 0.00 H new ATOM 0 HA SER A 37 12.031 -4.087 -4.789 1.00 0.00 H new ATOM 0 HB2 SER A 37 14.276 -6.086 -4.987 1.00 0.00 H new ATOM 0 HB3 SER A 37 12.657 -6.171 -5.651 1.00 0.00 H new ATOM 0 HG SER A 37 14.254 -5.757 -7.282 1.00 0.00 H new ATOM 585 N ASN A 38 13.200 -3.827 -2.200 1.00 0.00 N ATOM 586 CA ASN A 38 13.241 -4.110 -0.770 1.00 0.00 C ATOM 587 C ASN A 38 11.839 -4.421 -0.253 1.00 0.00 C ATOM 588 O ASN A 38 11.031 -3.515 -0.049 1.00 0.00 O ATOM 589 CB ASN A 38 13.836 -2.932 0.000 1.00 0.00 C ATOM 590 CG ASN A 38 15.105 -3.298 0.745 1.00 0.00 C ATOM 591 OD1 ASN A 38 15.544 -4.448 0.725 1.00 0.00 O ATOM 592 ND2 ASN A 38 15.697 -2.318 1.418 1.00 0.00 N ATOM 0 H ASN A 38 13.234 -2.835 -2.435 1.00 0.00 H new ATOM 0 HA ASN A 38 13.878 -4.980 -0.612 1.00 0.00 H new ATOM 0 HB2 ASN A 38 14.050 -2.120 -0.695 1.00 0.00 H new ATOM 0 HB3 ASN A 38 13.098 -2.558 0.710 1.00 0.00 H new ATOM 0 HD21 ASN A 38 16.550 -2.504 1.946 1.00 0.00 H new ATOM 0 HD22 ASN A 38 15.299 -1.379 1.407 1.00 0.00 H new ATOM 599 N GLU A 39 11.550 -5.701 -0.047 1.00 0.00 N ATOM 600 CA GLU A 39 10.238 -6.115 0.437 1.00 0.00 C ATOM 601 C GLU A 39 9.924 -5.489 1.792 1.00 0.00 C ATOM 602 O GLU A 39 8.758 -5.280 2.131 1.00 0.00 O ATOM 603 CB GLU A 39 10.154 -7.638 0.532 1.00 0.00 C ATOM 604 CG GLU A 39 8.734 -8.172 0.435 1.00 0.00 C ATOM 605 CD GLU A 39 8.437 -9.236 1.473 1.00 0.00 C ATOM 606 OE1 GLU A 39 8.616 -8.958 2.676 1.00 0.00 O ATOM 607 OE2 GLU A 39 8.025 -10.349 1.081 1.00 0.00 O ATOM 0 H GLU A 39 12.204 -6.467 -0.207 1.00 0.00 H new ATOM 0 HA GLU A 39 9.497 -5.764 -0.281 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.755 -8.078 -0.264 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.592 -7.960 1.477 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.031 -7.347 0.554 1.00 0.00 H new ATOM 0 HG3 GLU A 39 8.573 -8.586 -0.560 1.00 0.00 H new ATOM 614 N GLU A 40 10.962 -5.183 2.562 1.00 0.00 N ATOM 615 CA GLU A 40 10.777 -4.573 3.873 1.00 0.00 C ATOM 616 C GLU A 40 10.609 -3.063 3.749 1.00 0.00 C ATOM 617 O GLU A 40 10.066 -2.416 4.637 1.00 0.00 O ATOM 618 CB GLU A 40 11.959 -4.904 4.788 1.00 0.00 C ATOM 619 CG GLU A 40 11.539 -5.544 6.102 1.00 0.00 C ATOM 620 CD GLU A 40 12.464 -5.190 7.250 1.00 0.00 C ATOM 621 OE1 GLU A 40 13.490 -5.882 7.421 1.00 0.00 O ATOM 622 OE2 GLU A 40 12.159 -4.225 7.980 1.00 0.00 O ATOM 0 H GLU A 40 11.935 -5.346 2.303 1.00 0.00 H new ATOM 0 HA GLU A 40 9.868 -4.983 4.314 1.00 0.00 H new ATOM 0 HB2 GLU A 40 12.638 -5.577 4.264 1.00 0.00 H new ATOM 0 HB3 GLU A 40 12.515 -3.990 4.998 1.00 0.00 H new ATOM 0 HG2 GLU A 40 10.525 -5.227 6.347 1.00 0.00 H new ATOM 0 HG3 GLU A 40 11.514 -6.627 5.982 1.00 0.00 H new ATOM 629 N ALA A 41 11.084 -2.506 2.642 1.00 0.00 N ATOM 630 CA ALA A 41 10.987 -1.071 2.397 1.00 0.00 C ATOM 631 C ALA A 41 9.606 -0.667 1.907 1.00 0.00 C ATOM 632 O ALA A 41 8.852 0.009 2.609 1.00 0.00 O ATOM 633 CB ALA A 41 12.027 -0.654 1.379 1.00 0.00 C ATOM 0 H ALA A 41 11.543 -3.029 1.896 1.00 0.00 H new ATOM 0 HA ALA A 41 11.165 -0.564 3.345 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.951 0.418 1.199 1.00 0.00 H new ATOM 0 HB2 ALA A 41 13.022 -0.889 1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.858 -1.191 0.446 1.00 0.00 H new ATOM 639 N ALA A 42 9.295 -1.072 0.687 1.00 0.00 N ATOM 640 CA ALA A 42 8.022 -0.747 0.069 1.00 0.00 C ATOM 641 C ALA A 42 6.858 -1.317 0.865 1.00 0.00 C ATOM 642 O ALA A 42 5.811 -0.686 0.979 1.00 0.00 O ATOM 643 CB ALA A 42 7.993 -1.251 -1.366 1.00 0.00 C ATOM 0 H ALA A 42 9.914 -1.632 0.101 1.00 0.00 H new ATOM 0 HA ALA A 42 7.914 0.338 0.062 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.034 -1.002 -1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.796 -0.780 -1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.128 -2.333 -1.375 1.00 0.00 H new ATOM 649 N GLY A 43 7.048 -2.505 1.428 1.00 0.00 N ATOM 650 CA GLY A 43 5.998 -3.118 2.215 1.00 0.00 C ATOM 651 C GLY A 43 5.733 -2.352 3.494 1.00 0.00 C ATOM 652 O GLY A 43 4.616 -2.362 4.013 1.00 0.00 O ATOM 0 H GLY A 43 7.906 -3.051 1.353 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.083 -3.167 1.625 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.277 -4.144 2.457 1.00 0.00 H new ATOM 656 N LYS A 44 6.765 -1.682 4.000 1.00 0.00 N ATOM 657 CA LYS A 44 6.632 -0.902 5.226 1.00 0.00 C ATOM 658 C LYS A 44 5.836 0.372 4.980 1.00 0.00 C ATOM 659 O LYS A 44 4.806 0.609 5.613 1.00 0.00 O ATOM 660 CB LYS A 44 8.008 -0.549 5.797 1.00 0.00 C ATOM 661 CG LYS A 44 8.212 -1.029 7.226 1.00 0.00 C ATOM 662 CD LYS A 44 8.519 -2.518 7.282 1.00 0.00 C ATOM 663 CE LYS A 44 7.272 -3.359 7.053 1.00 0.00 C ATOM 664 NZ LYS A 44 7.503 -4.796 7.372 1.00 0.00 N ATOM 0 H LYS A 44 7.696 -1.663 3.583 1.00 0.00 H new ATOM 0 HA LYS A 44 6.095 -1.515 5.950 1.00 0.00 H new ATOM 0 HB2 LYS A 44 8.779 -0.985 5.162 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.141 0.532 5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.029 -0.472 7.684 1.00 0.00 H new ATOM 0 HG3 LYS A 44 7.317 -0.820 7.811 1.00 0.00 H new ATOM 0 HD2 LYS A 44 9.267 -2.764 6.528 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.951 -2.764 8.252 1.00 0.00 H new ATOM 0 HE2 LYS A 44 6.458 -2.977 7.670 1.00 0.00 H new ATOM 0 HE3 LYS A 44 6.956 -3.264 6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.629 -5.334 7.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.262 -5.168 6.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 7.779 -4.890 8.370 1.00 0.00 H new ATOM 678 N ILE A 45 6.325 1.198 4.064 1.00 0.00 N ATOM 679 CA ILE A 45 5.661 2.449 3.755 1.00 0.00 C ATOM 680 C ILE A 45 4.314 2.215 3.083 1.00 0.00 C ATOM 681 O ILE A 45 3.358 2.954 3.318 1.00 0.00 O ATOM 682 CB ILE A 45 6.543 3.362 2.889 1.00 0.00 C ATOM 683 CG1 ILE A 45 6.803 2.757 1.513 1.00 0.00 C ATOM 684 CG2 ILE A 45 7.860 3.643 3.600 1.00 0.00 C ATOM 685 CD1 ILE A 45 7.664 3.646 0.646 1.00 0.00 C ATOM 0 H ILE A 45 7.174 1.022 3.527 1.00 0.00 H new ATOM 0 HA ILE A 45 5.484 2.955 4.704 1.00 0.00 H new ATOM 0 HB ILE A 45 6.007 4.299 2.740 1.00 0.00 H new ATOM 0 HG12 ILE A 45 7.289 1.788 1.631 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.852 2.577 1.012 1.00 0.00 H new ATOM 0 HG21 ILE A 45 8.478 4.291 2.978 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.662 4.135 4.552 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.384 2.704 3.779 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.819 3.170 -0.322 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.168 4.606 0.503 1.00 0.00 H new ATOM 0 HD13 ILE A 45 8.627 3.805 1.131 1.00 0.00 H new ATOM 697 N THR A 46 4.230 1.169 2.269 1.00 0.00 N ATOM 698 CA THR A 46 2.975 0.835 1.600 1.00 0.00 C ATOM 699 C THR A 46 1.901 0.550 2.643 1.00 0.00 C ATOM 700 O THR A 46 0.727 0.862 2.445 1.00 0.00 O ATOM 701 CB THR A 46 3.147 -0.380 0.679 1.00 0.00 C ATOM 702 OG1 THR A 46 3.920 -0.043 -0.456 1.00 0.00 O ATOM 703 CG2 THR A 46 1.835 -0.952 0.179 1.00 0.00 C ATOM 0 H THR A 46 5.006 0.542 2.057 1.00 0.00 H new ATOM 0 HA THR A 46 2.673 1.684 0.987 1.00 0.00 H new ATOM 0 HB THR A 46 3.643 -1.132 1.292 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.822 -0.413 -0.359 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.034 -1.808 -0.466 1.00 0.00 H new ATOM 0 HG22 THR A 46 1.230 -1.270 1.028 1.00 0.00 H new ATOM 0 HG23 THR A 46 1.297 -0.190 -0.385 1.00 0.00 H new ATOM 711 N GLY A 47 2.316 -0.039 3.760 1.00 0.00 N ATOM 712 CA GLY A 47 1.383 -0.353 4.821 1.00 0.00 C ATOM 713 C GLY A 47 0.732 0.893 5.384 1.00 0.00 C ATOM 714 O GLY A 47 -0.432 0.867 5.784 1.00 0.00 O ATOM 0 H GLY A 47 3.283 -0.304 3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.614 -1.025 4.441 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.904 -0.883 5.618 1.00 0.00 H new ATOM 718 N MET A 48 1.480 1.992 5.395 1.00 0.00 N ATOM 719 CA MET A 48 0.956 3.257 5.893 1.00 0.00 C ATOM 720 C MET A 48 -0.071 3.802 4.913 1.00 0.00 C ATOM 721 O MET A 48 -1.171 4.196 5.301 1.00 0.00 O ATOM 722 CB MET A 48 2.087 4.263 6.103 1.00 0.00 C ATOM 723 CG MET A 48 3.028 3.884 7.236 1.00 0.00 C ATOM 724 SD MET A 48 4.382 5.057 7.442 1.00 0.00 S ATOM 725 CE MET A 48 5.767 4.075 6.870 1.00 0.00 C ATOM 0 H MET A 48 2.445 2.032 5.067 1.00 0.00 H new ATOM 0 HA MET A 48 0.474 3.089 6.856 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.659 4.353 5.180 1.00 0.00 H new ATOM 0 HB3 MET A 48 1.658 5.244 6.309 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.463 3.822 8.166 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.438 2.892 7.045 1.00 0.00 H new ATOM 0 HE1 MET A 48 6.488 3.957 7.679 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.412 3.094 6.555 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.245 4.576 6.028 1.00 0.00 H new ATOM 735 N ILE A 49 0.286 3.787 3.629 1.00 0.00 N ATOM 736 CA ILE A 49 -0.616 4.241 2.577 1.00 0.00 C ATOM 737 C ILE A 49 -1.712 3.204 2.337 1.00 0.00 C ATOM 738 O ILE A 49 -2.637 3.426 1.555 1.00 0.00 O ATOM 739 CB ILE A 49 0.132 4.481 1.251 1.00 0.00 C ATOM 740 CG1 ILE A 49 1.401 5.301 1.485 1.00 0.00 C ATOM 741 CG2 ILE A 49 -0.775 5.178 0.247 1.00 0.00 C ATOM 742 CD1 ILE A 49 2.442 5.112 0.403 1.00 0.00 C ATOM 0 H ILE A 49 1.194 3.465 3.295 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.052 5.182 2.911 1.00 0.00 H new ATOM 0 HB ILE A 49 0.422 3.513 0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 49 1.137 6.357 1.546 1.00 0.00 H new ATOM 0 HG13 ILE A 49 1.832 5.024 2.447 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.231 5.340 -0.684 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.649 4.556 0.053 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.096 6.138 0.652 1.00 0.00 H new ATOM 0 HD11 ILE A 49 3.317 5.721 0.629 1.00 0.00 H new ATOM 0 HD12 ILE A 49 2.733 4.062 0.357 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.027 5.416 -0.558 1.00 0.00 H new ATOM 754 N LEU A 50 -1.600 2.070 3.031 1.00 0.00 N ATOM 755 CA LEU A 50 -2.573 0.991 2.916 1.00 0.00 C ATOM 756 C LEU A 50 -3.864 1.333 3.662 1.00 0.00 C ATOM 757 O LEU A 50 -4.704 0.466 3.900 1.00 0.00 O ATOM 758 CB LEU A 50 -1.980 -0.313 3.457 1.00 0.00 C ATOM 759 CG LEU A 50 -2.098 -1.525 2.527 1.00 0.00 C ATOM 760 CD1 LEU A 50 -3.543 -1.734 2.094 1.00 0.00 C ATOM 761 CD2 LEU A 50 -1.196 -1.362 1.310 1.00 0.00 C ATOM 0 H LEU A 50 -0.838 1.878 3.682 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.815 0.862 1.861 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.926 -0.148 3.679 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.471 -0.551 4.401 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.774 -2.407 3.079 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.604 -2.600 1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.165 -1.903 2.973 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.896 -0.849 1.565 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.296 -2.234 0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.486 -0.467 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.160 -1.268 1.635 1.00 0.00 H new ATOM 773 N ASP A 51 -4.021 2.603 4.028 1.00 0.00 N ATOM 774 CA ASP A 51 -5.209 3.050 4.736 1.00 0.00 C ATOM 775 C ASP A 51 -6.351 3.322 3.758 1.00 0.00 C ATOM 776 O ASP A 51 -7.516 3.357 4.152 1.00 0.00 O ATOM 777 CB ASP A 51 -4.901 4.311 5.547 1.00 0.00 C ATOM 778 CG ASP A 51 -4.576 4.000 6.995 1.00 0.00 C ATOM 779 OD1 ASP A 51 -3.862 3.005 7.243 1.00 0.00 O ATOM 780 OD2 ASP A 51 -5.034 4.750 7.881 1.00 0.00 O ATOM 0 H ASP A 51 -3.338 3.338 3.844 1.00 0.00 H new ATOM 0 HA ASP A 51 -5.518 2.258 5.418 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.060 4.836 5.093 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.757 4.985 5.506 1.00 0.00 H new ATOM 785 N LEU A 52 -6.014 3.499 2.480 1.00 0.00 N ATOM 786 CA LEU A 52 -7.026 3.751 1.463 1.00 0.00 C ATOM 787 C LEU A 52 -7.628 2.431 0.979 1.00 0.00 C ATOM 788 O LEU A 52 -6.898 1.516 0.601 1.00 0.00 O ATOM 789 CB LEU A 52 -6.418 4.512 0.284 1.00 0.00 C ATOM 790 CG LEU A 52 -6.175 6.006 0.520 1.00 0.00 C ATOM 791 CD1 LEU A 52 -5.299 6.222 1.745 1.00 0.00 C ATOM 792 CD2 LEU A 52 -5.536 6.636 -0.709 1.00 0.00 C ATOM 0 H LEU A 52 -5.056 3.472 2.130 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.816 4.360 1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -5.469 4.044 0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -7.077 4.400 -0.577 1.00 0.00 H new ATOM 0 HG LEU A 52 -7.136 6.487 0.700 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.139 7.290 1.894 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -5.791 5.803 2.623 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.338 5.728 1.597 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -5.369 7.698 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -4.583 6.148 -0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.198 6.514 -1.566 1.00 0.00 H new ATOM 804 N PRO A 53 -8.971 2.307 0.986 1.00 0.00 N ATOM 805 CA PRO A 53 -9.645 1.080 0.549 1.00 0.00 C ATOM 806 C PRO A 53 -9.105 0.564 -0.784 1.00 0.00 C ATOM 807 O PRO A 53 -8.298 1.228 -1.432 1.00 0.00 O ATOM 808 CB PRO A 53 -11.107 1.503 0.409 1.00 0.00 C ATOM 809 CG PRO A 53 -11.268 2.660 1.337 1.00 0.00 C ATOM 810 CD PRO A 53 -9.927 3.343 1.419 1.00 0.00 C ATOM 0 HA PRO A 53 -9.493 0.261 1.252 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -11.339 1.786 -0.618 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -11.780 0.688 0.675 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -12.030 3.347 0.969 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -11.591 2.323 2.322 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -9.885 4.220 0.772 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -9.714 3.684 2.432 1.00 0.00 H new ATOM 818 N PRO A 54 -9.535 -0.636 -1.205 1.00 0.00 N ATOM 819 CA PRO A 54 -9.080 -1.245 -2.463 1.00 0.00 C ATOM 820 C PRO A 54 -9.277 -0.331 -3.673 1.00 0.00 C ATOM 821 O PRO A 54 -8.311 0.067 -4.320 1.00 0.00 O ATOM 822 CB PRO A 54 -9.952 -2.496 -2.587 1.00 0.00 C ATOM 823 CG PRO A 54 -10.344 -2.824 -1.190 1.00 0.00 C ATOM 824 CD PRO A 54 -10.490 -1.504 -0.488 1.00 0.00 C ATOM 0 HA PRO A 54 -8.010 -1.451 -2.446 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.827 -2.309 -3.210 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.403 -3.317 -3.047 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.278 -3.385 -1.167 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -9.588 -3.443 -0.706 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -11.509 -1.123 -0.554 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -10.247 -1.582 0.572 1.00 0.00 H new ATOM 832 N GLN A 55 -10.528 -0.007 -3.979 1.00 0.00 N ATOM 833 CA GLN A 55 -10.835 0.859 -5.117 1.00 0.00 C ATOM 834 C GLN A 55 -10.540 2.329 -4.806 1.00 0.00 C ATOM 835 O GLN A 55 -10.076 3.071 -5.671 1.00 0.00 O ATOM 836 CB GLN A 55 -12.293 0.692 -5.556 1.00 0.00 C ATOM 837 CG GLN A 55 -13.311 0.961 -4.457 1.00 0.00 C ATOM 838 CD GLN A 55 -14.162 2.185 -4.737 1.00 0.00 C ATOM 839 OE1 GLN A 55 -15.107 2.130 -5.524 1.00 0.00 O ATOM 840 NE2 GLN A 55 -13.831 3.298 -4.094 1.00 0.00 N ATOM 0 H GLN A 55 -11.345 -0.328 -3.459 1.00 0.00 H new ATOM 0 HA GLN A 55 -10.186 0.553 -5.938 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -12.489 1.366 -6.390 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -12.435 -0.323 -5.927 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -13.958 0.091 -4.345 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -12.790 1.094 -3.509 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -13.040 3.299 -3.450 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -14.368 4.152 -4.244 1.00 0.00 H new ATOM 849 N GLU A 56 -10.822 2.747 -3.575 1.00 0.00 N ATOM 850 CA GLU A 56 -10.596 4.131 -3.165 1.00 0.00 C ATOM 851 C GLU A 56 -9.116 4.502 -3.224 1.00 0.00 C ATOM 852 O GLU A 56 -8.765 5.681 -3.238 1.00 0.00 O ATOM 853 CB GLU A 56 -11.131 4.355 -1.747 1.00 0.00 C ATOM 854 CG GLU A 56 -12.198 5.433 -1.660 1.00 0.00 C ATOM 855 CD GLU A 56 -12.591 5.750 -0.229 1.00 0.00 C ATOM 856 OE1 GLU A 56 -11.836 6.483 0.444 1.00 0.00 O ATOM 857 OE2 GLU A 56 -13.648 5.261 0.218 1.00 0.00 O ATOM 0 H GLU A 56 -11.207 2.148 -2.844 1.00 0.00 H new ATOM 0 HA GLU A 56 -11.132 4.774 -3.863 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -11.542 3.418 -1.371 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -10.301 4.624 -1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -11.833 6.340 -2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -13.081 5.111 -2.213 1.00 0.00 H new ATOM 864 N VAL A 57 -8.247 3.495 -3.251 1.00 0.00 N ATOM 865 CA VAL A 57 -6.810 3.735 -3.299 1.00 0.00 C ATOM 866 C VAL A 57 -6.325 3.924 -4.739 1.00 0.00 C ATOM 867 O VAL A 57 -5.309 4.576 -4.978 1.00 0.00 O ATOM 868 CB VAL A 57 -6.030 2.585 -2.624 1.00 0.00 C ATOM 869 CG1 VAL A 57 -6.129 1.299 -3.431 1.00 0.00 C ATOM 870 CG2 VAL A 57 -4.579 2.974 -2.404 1.00 0.00 C ATOM 0 H VAL A 57 -8.512 2.510 -3.240 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.618 4.655 -2.748 1.00 0.00 H new ATOM 0 HB VAL A 57 -6.486 2.401 -1.651 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -5.569 0.510 -2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -7.175 1.003 -3.518 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.714 1.461 -4.426 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.049 2.149 -1.928 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.113 3.199 -3.363 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -4.531 3.854 -1.763 1.00 0.00 H new ATOM 880 N PHE A 58 -7.060 3.347 -5.690 1.00 0.00 N ATOM 881 CA PHE A 58 -6.708 3.448 -7.109 1.00 0.00 C ATOM 882 C PHE A 58 -6.346 4.884 -7.508 1.00 0.00 C ATOM 883 O PHE A 58 -5.285 5.124 -8.083 1.00 0.00 O ATOM 884 CB PHE A 58 -7.853 2.944 -7.998 1.00 0.00 C ATOM 885 CG PHE A 58 -8.103 1.464 -7.929 1.00 0.00 C ATOM 886 CD1 PHE A 58 -7.518 0.679 -6.948 1.00 0.00 C ATOM 887 CD2 PHE A 58 -8.934 0.861 -8.857 1.00 0.00 C ATOM 888 CE1 PHE A 58 -7.760 -0.679 -6.897 1.00 0.00 C ATOM 889 CE2 PHE A 58 -9.179 -0.494 -8.811 1.00 0.00 C ATOM 890 CZ PHE A 58 -8.593 -1.265 -7.831 1.00 0.00 C ATOM 0 H PHE A 58 -7.903 2.804 -5.505 1.00 0.00 H new ATOM 0 HA PHE A 58 -5.831 2.818 -7.260 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -8.768 3.466 -7.718 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -7.637 3.213 -9.032 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.867 1.134 -6.217 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -9.396 1.460 -9.627 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.299 -1.282 -6.129 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -9.829 -0.951 -9.542 1.00 0.00 H new ATOM 0 HZ PHE A 58 -8.785 -2.327 -7.793 1.00 0.00 H new ATOM 900 N PRO A 59 -7.226 5.863 -7.214 1.00 0.00 N ATOM 901 CA PRO A 59 -6.984 7.272 -7.557 1.00 0.00 C ATOM 902 C PRO A 59 -5.654 7.794 -7.026 1.00 0.00 C ATOM 903 O PRO A 59 -5.018 8.647 -7.644 1.00 0.00 O ATOM 904 CB PRO A 59 -8.142 8.011 -6.883 1.00 0.00 C ATOM 905 CG PRO A 59 -9.219 6.993 -6.757 1.00 0.00 C ATOM 906 CD PRO A 59 -8.521 5.681 -6.532 1.00 0.00 C ATOM 0 HA PRO A 59 -6.932 7.412 -8.637 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.849 8.400 -5.908 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.470 8.862 -7.480 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.884 7.229 -5.927 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.832 6.960 -7.657 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.390 5.472 -5.470 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.084 4.848 -6.954 1.00 0.00 H new ATOM 914 N LEU A 60 -5.245 7.284 -5.872 1.00 0.00 N ATOM 915 CA LEU A 60 -3.996 7.707 -5.250 1.00 0.00 C ATOM 916 C LEU A 60 -2.797 6.999 -5.874 1.00 0.00 C ATOM 917 O LEU A 60 -1.809 7.637 -6.242 1.00 0.00 O ATOM 918 CB LEU A 60 -4.047 7.426 -3.743 1.00 0.00 C ATOM 919 CG LEU A 60 -2.693 7.450 -3.018 1.00 0.00 C ATOM 920 CD1 LEU A 60 -2.606 8.631 -2.070 1.00 0.00 C ATOM 921 CD2 LEU A 60 -2.470 6.152 -2.264 1.00 0.00 C ATOM 0 H LEU A 60 -5.759 6.577 -5.347 1.00 0.00 H new ATOM 0 HA LEU A 60 -3.877 8.777 -5.418 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.702 8.162 -3.276 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.504 6.449 -3.589 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.910 7.557 -3.769 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.638 8.625 -1.569 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.718 9.558 -2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.400 8.560 -1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.506 6.187 -1.757 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.263 6.018 -1.528 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.481 5.317 -2.965 1.00 0.00 H new ATOM 933 N LEU A 61 -2.880 5.681 -5.968 1.00 0.00 N ATOM 934 CA LEU A 61 -1.790 4.885 -6.522 1.00 0.00 C ATOM 935 C LEU A 61 -1.526 5.214 -7.991 1.00 0.00 C ATOM 936 O LEU A 61 -0.468 4.880 -8.523 1.00 0.00 O ATOM 937 CB LEU A 61 -2.096 3.393 -6.384 1.00 0.00 C ATOM 938 CG LEU A 61 -3.512 2.987 -6.791 1.00 0.00 C ATOM 939 CD1 LEU A 61 -3.569 2.624 -8.268 1.00 0.00 C ATOM 940 CD2 LEU A 61 -3.999 1.830 -5.934 1.00 0.00 C ATOM 0 H LEU A 61 -3.690 5.138 -5.669 1.00 0.00 H new ATOM 0 HA LEU A 61 -0.894 5.134 -5.954 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -1.384 2.833 -6.991 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -1.933 3.098 -5.348 1.00 0.00 H new ATOM 0 HG LEU A 61 -4.172 3.839 -6.628 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.587 2.339 -8.533 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.265 3.483 -8.866 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.895 1.790 -8.464 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -5.009 1.553 -6.237 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.334 0.976 -6.064 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.004 2.130 -4.886 1.00 0.00 H new ATOM 952 N GLU A 62 -2.485 5.862 -8.647 1.00 0.00 N ATOM 953 CA GLU A 62 -2.331 6.218 -10.055 1.00 0.00 C ATOM 954 C GLU A 62 -2.030 7.706 -10.216 1.00 0.00 C ATOM 955 O GLU A 62 -1.528 8.137 -11.256 1.00 0.00 O ATOM 956 CB GLU A 62 -3.593 5.852 -10.837 1.00 0.00 C ATOM 957 CG GLU A 62 -3.427 4.620 -11.709 1.00 0.00 C ATOM 958 CD GLU A 62 -3.476 4.939 -13.190 1.00 0.00 C ATOM 959 OE1 GLU A 62 -4.555 5.335 -13.677 1.00 0.00 O ATOM 960 OE2 GLU A 62 -2.435 4.788 -13.863 1.00 0.00 O ATOM 0 H GLU A 62 -3.371 6.150 -8.230 1.00 0.00 H new ATOM 0 HA GLU A 62 -1.488 5.653 -10.454 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -4.410 5.684 -10.135 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.880 6.696 -11.464 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -2.476 4.141 -11.476 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -4.212 3.903 -11.470 1.00 0.00 H new ATOM 967 N SER A 63 -2.330 8.487 -9.185 1.00 0.00 N ATOM 968 CA SER A 63 -2.080 9.920 -9.219 1.00 0.00 C ATOM 969 C SER A 63 -0.719 10.239 -8.609 1.00 0.00 C ATOM 970 O SER A 63 -0.502 10.046 -7.413 1.00 0.00 O ATOM 971 CB SER A 63 -3.183 10.669 -8.471 1.00 0.00 C ATOM 972 OG SER A 63 -3.061 12.071 -8.646 1.00 0.00 O ATOM 0 H SER A 63 -2.746 8.151 -8.317 1.00 0.00 H new ATOM 0 HA SER A 63 -2.079 10.246 -10.259 1.00 0.00 H new ATOM 0 HB2 SER A 63 -4.158 10.339 -8.829 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.135 10.427 -7.409 1.00 0.00 H new ATOM 0 HG SER A 63 -3.919 12.501 -8.447 1.00 0.00 H new ATOM 978 N ASP A 64 0.199 10.715 -9.444 1.00 0.00 N ATOM 979 CA ASP A 64 1.549 11.052 -8.997 1.00 0.00 C ATOM 980 C ASP A 64 1.525 12.050 -7.843 1.00 0.00 C ATOM 981 O ASP A 64 2.075 11.789 -6.774 1.00 0.00 O ATOM 982 CB ASP A 64 2.360 11.626 -10.159 1.00 0.00 C ATOM 983 CG ASP A 64 2.838 10.552 -11.116 1.00 0.00 C ATOM 984 OD1 ASP A 64 3.085 9.416 -10.658 1.00 0.00 O ATOM 985 OD2 ASP A 64 2.966 10.846 -12.322 1.00 0.00 O ATOM 0 H ASP A 64 0.033 10.877 -10.437 1.00 0.00 H new ATOM 0 HA ASP A 64 2.019 10.135 -8.642 1.00 0.00 H new ATOM 0 HB2 ASP A 64 1.750 12.348 -10.702 1.00 0.00 H new ATOM 0 HB3 ASP A 64 3.220 12.167 -9.766 1.00 0.00 H new ATOM 990 N GLU A 65 0.885 13.194 -8.069 1.00 0.00 N ATOM 991 CA GLU A 65 0.794 14.231 -7.043 1.00 0.00 C ATOM 992 C GLU A 65 0.089 13.707 -5.793 1.00 0.00 C ATOM 993 O GLU A 65 0.568 13.901 -4.676 1.00 0.00 O ATOM 994 CB GLU A 65 0.060 15.466 -7.581 1.00 0.00 C ATOM 995 CG GLU A 65 -1.164 15.141 -8.422 1.00 0.00 C ATOM 996 CD GLU A 65 -2.433 15.765 -7.875 1.00 0.00 C ATOM 997 OE1 GLU A 65 -2.589 16.998 -7.998 1.00 0.00 O ATOM 998 OE2 GLU A 65 -3.271 15.020 -7.325 1.00 0.00 O ATOM 0 H GLU A 65 0.424 13.427 -8.948 1.00 0.00 H new ATOM 0 HA GLU A 65 1.810 14.517 -6.772 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.245 16.090 -6.740 1.00 0.00 H new ATOM 0 HB3 GLU A 65 0.754 16.056 -8.180 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.002 15.491 -9.442 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.288 14.059 -8.472 1.00 0.00 H new ATOM 1005 N LEU A 66 -1.044 13.037 -5.987 1.00 0.00 N ATOM 1006 CA LEU A 66 -1.806 12.482 -4.875 1.00 0.00 C ATOM 1007 C LEU A 66 -0.974 11.458 -4.105 1.00 0.00 C ATOM 1008 O LEU A 66 -1.117 11.312 -2.892 1.00 0.00 O ATOM 1009 CB LEU A 66 -3.092 11.835 -5.397 1.00 0.00 C ATOM 1010 CG LEU A 66 -4.338 12.037 -4.531 1.00 0.00 C ATOM 1011 CD1 LEU A 66 -4.186 11.307 -3.208 1.00 0.00 C ATOM 1012 CD2 LEU A 66 -4.607 13.517 -4.303 1.00 0.00 C ATOM 0 H LEU A 66 -1.454 12.866 -6.905 1.00 0.00 H new ATOM 0 HA LEU A 66 -2.065 13.292 -4.193 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.297 12.229 -6.392 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.919 10.765 -5.507 1.00 0.00 H new ATOM 0 HG LEU A 66 -5.194 11.619 -5.060 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -5.080 11.460 -2.603 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.052 10.241 -3.394 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.317 11.695 -2.676 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -5.497 13.634 -3.685 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -3.753 13.968 -3.798 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.764 14.010 -5.262 1.00 0.00 H new ATOM 1024 N PHE A 67 -0.100 10.754 -4.821 1.00 0.00 N ATOM 1025 CA PHE A 67 0.759 9.744 -4.205 1.00 0.00 C ATOM 1026 C PHE A 67 1.819 10.386 -3.320 1.00 0.00 C ATOM 1027 O PHE A 67 1.948 10.046 -2.146 1.00 0.00 O ATOM 1028 CB PHE A 67 1.442 8.882 -5.272 1.00 0.00 C ATOM 1029 CG PHE A 67 1.818 7.510 -4.787 1.00 0.00 C ATOM 1030 CD1 PHE A 67 0.883 6.491 -4.787 1.00 0.00 C ATOM 1031 CD2 PHE A 67 3.103 7.234 -4.326 1.00 0.00 C ATOM 1032 CE1 PHE A 67 1.214 5.226 -4.344 1.00 0.00 C ATOM 1033 CE2 PHE A 67 3.434 5.970 -3.881 1.00 0.00 C ATOM 1034 CZ PHE A 67 2.488 4.965 -3.891 1.00 0.00 C ATOM 0 H PHE A 67 0.032 10.864 -5.826 1.00 0.00 H new ATOM 0 HA PHE A 67 0.121 9.111 -3.588 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.776 8.785 -6.130 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.339 9.393 -5.621 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -0.119 6.687 -5.138 1.00 0.00 H new ATOM 0 HD2 PHE A 67 3.847 8.016 -4.317 1.00 0.00 H new ATOM 0 HE1 PHE A 67 0.473 4.440 -4.353 1.00 0.00 H new ATOM 0 HE2 PHE A 67 4.433 5.767 -3.525 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.747 3.975 -3.544 1.00 0.00 H new ATOM 1044 N GLU A 68 2.587 11.307 -3.897 1.00 0.00 N ATOM 1045 CA GLU A 68 3.656 11.993 -3.172 1.00 0.00 C ATOM 1046 C GLU A 68 3.224 12.406 -1.765 1.00 0.00 C ATOM 1047 O GLU A 68 3.956 12.191 -0.802 1.00 0.00 O ATOM 1048 CB GLU A 68 4.122 13.220 -3.959 1.00 0.00 C ATOM 1049 CG GLU A 68 5.376 12.972 -4.782 1.00 0.00 C ATOM 1050 CD GLU A 68 5.267 13.530 -6.188 1.00 0.00 C ATOM 1051 OE1 GLU A 68 4.255 13.248 -6.861 1.00 0.00 O ATOM 1052 OE2 GLU A 68 6.197 14.248 -6.615 1.00 0.00 O ATOM 0 H GLU A 68 2.489 11.597 -4.870 1.00 0.00 H new ATOM 0 HA GLU A 68 4.483 11.290 -3.068 1.00 0.00 H new ATOM 0 HB2 GLU A 68 3.320 13.543 -4.622 1.00 0.00 H new ATOM 0 HB3 GLU A 68 4.309 14.038 -3.264 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.231 13.424 -4.280 1.00 0.00 H new ATOM 0 HG3 GLU A 68 5.567 11.900 -4.834 1.00 0.00 H new ATOM 1059 N GLN A 69 2.040 13.003 -1.652 1.00 0.00 N ATOM 1060 CA GLN A 69 1.524 13.449 -0.358 1.00 0.00 C ATOM 1061 C GLN A 69 1.419 12.287 0.625 1.00 0.00 C ATOM 1062 O GLN A 69 2.044 12.294 1.683 1.00 0.00 O ATOM 1063 CB GLN A 69 0.156 14.111 -0.536 1.00 0.00 C ATOM 1064 CG GLN A 69 -0.010 15.382 0.280 1.00 0.00 C ATOM 1065 CD GLN A 69 -0.917 16.391 -0.394 1.00 0.00 C ATOM 1066 OE1 GLN A 69 -0.595 17.575 -0.476 1.00 0.00 O ATOM 1067 NE2 GLN A 69 -2.060 15.922 -0.882 1.00 0.00 N ATOM 0 H GLN A 69 1.419 13.190 -2.440 1.00 0.00 H new ATOM 0 HA GLN A 69 2.224 14.177 0.051 1.00 0.00 H new ATOM 0 HB2 GLN A 69 0.007 14.343 -1.591 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -0.622 13.402 -0.253 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -0.417 15.130 1.259 1.00 0.00 H new ATOM 0 HG3 GLN A 69 0.968 15.833 0.447 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -2.285 14.931 -0.791 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -2.712 16.553 -1.348 1.00 0.00 H new ATOM 1076 N HIS A 70 0.614 11.294 0.269 1.00 0.00 N ATOM 1077 CA HIS A 70 0.424 10.130 1.125 1.00 0.00 C ATOM 1078 C HIS A 70 1.745 9.388 1.290 1.00 0.00 C ATOM 1079 O HIS A 70 2.186 9.121 2.407 1.00 0.00 O ATOM 1080 CB HIS A 70 -0.634 9.198 0.537 1.00 0.00 C ATOM 1081 CG HIS A 70 -1.985 9.349 1.170 1.00 0.00 C ATOM 1082 ND1 HIS A 70 -2.302 8.831 2.409 1.00 0.00 N ATOM 1083 CD2 HIS A 70 -3.105 9.972 0.729 1.00 0.00 C ATOM 1084 CE1 HIS A 70 -3.557 9.127 2.704 1.00 0.00 C ATOM 1085 NE2 HIS A 70 -4.065 9.820 1.702 1.00 0.00 N ATOM 0 H HIS A 70 0.084 11.271 -0.602 1.00 0.00 H new ATOM 0 HA HIS A 70 0.079 10.467 2.103 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.720 9.388 -0.533 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.302 8.166 0.651 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -3.222 10.491 -0.211 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -4.077 8.849 3.609 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -5.017 10.184 1.657 1.00 0.00 H new ATOM 1093 N TYR A 71 2.377 9.071 0.166 1.00 0.00 N ATOM 1094 CA TYR A 71 3.656 8.373 0.173 1.00 0.00 C ATOM 1095 C TYR A 71 4.738 9.212 0.868 1.00 0.00 C ATOM 1096 O TYR A 71 5.804 8.699 1.208 1.00 0.00 O ATOM 1097 CB TYR A 71 4.057 8.032 -1.271 1.00 0.00 C ATOM 1098 CG TYR A 71 5.543 7.858 -1.506 1.00 0.00 C ATOM 1099 CD1 TYR A 71 6.236 6.784 -0.961 1.00 0.00 C ATOM 1100 CD2 TYR A 71 6.245 8.763 -2.290 1.00 0.00 C ATOM 1101 CE1 TYR A 71 7.589 6.621 -1.188 1.00 0.00 C ATOM 1102 CE2 TYR A 71 7.597 8.606 -2.522 1.00 0.00 C ATOM 1103 CZ TYR A 71 8.264 7.534 -1.971 1.00 0.00 C ATOM 1104 OH TYR A 71 9.610 7.375 -2.200 1.00 0.00 O ATOM 0 H TYR A 71 2.022 9.288 -0.765 1.00 0.00 H new ATOM 0 HA TYR A 71 3.555 7.447 0.739 1.00 0.00 H new ATOM 0 HB2 TYR A 71 3.549 7.113 -1.564 1.00 0.00 H new ATOM 0 HB3 TYR A 71 3.692 8.821 -1.928 1.00 0.00 H new ATOM 0 HD1 TYR A 71 5.709 6.066 -0.351 1.00 0.00 H new ATOM 0 HD2 TYR A 71 5.725 9.604 -2.726 1.00 0.00 H new ATOM 0 HE1 TYR A 71 8.115 5.783 -0.755 1.00 0.00 H new ATOM 0 HE2 TYR A 71 8.129 9.320 -3.133 1.00 0.00 H new ATOM 0 HH TYR A 71 9.933 8.103 -2.772 1.00 0.00 H new ATOM 1114 N LYS A 72 4.455 10.500 1.090 1.00 0.00 N ATOM 1115 CA LYS A 72 5.406 11.390 1.756 1.00 0.00 C ATOM 1116 C LYS A 72 5.592 10.975 3.210 1.00 0.00 C ATOM 1117 O LYS A 72 6.699 10.654 3.640 1.00 0.00 O ATOM 1118 CB LYS A 72 4.927 12.844 1.692 1.00 0.00 C ATOM 1119 CG LYS A 72 5.933 13.791 1.062 1.00 0.00 C ATOM 1120 CD LYS A 72 5.493 15.239 1.202 1.00 0.00 C ATOM 1121 CE LYS A 72 6.380 16.170 0.393 1.00 0.00 C ATOM 1122 NZ LYS A 72 5.842 17.558 0.352 1.00 0.00 N ATOM 0 H LYS A 72 3.579 10.946 0.819 1.00 0.00 H new ATOM 0 HA LYS A 72 6.361 11.313 1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 72 3.997 12.886 1.125 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.701 13.187 2.701 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.906 13.657 1.534 1.00 0.00 H new ATOM 0 HG3 LYS A 72 6.054 13.546 0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 72 4.459 15.340 0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 72 5.521 15.529 2.252 1.00 0.00 H new ATOM 0 HE2 LYS A 72 7.381 16.182 0.824 1.00 0.00 H new ATOM 0 HE3 LYS A 72 6.475 15.788 -0.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 6.477 18.160 -0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 4.897 17.551 -0.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 5.775 17.933 1.320 1.00 0.00 H new ATOM 1136 N GLU A 73 4.496 10.979 3.962 1.00 0.00 N ATOM 1137 CA GLU A 73 4.537 10.599 5.368 1.00 0.00 C ATOM 1138 C GLU A 73 5.221 9.248 5.521 1.00 0.00 C ATOM 1139 O GLU A 73 5.941 9.005 6.489 1.00 0.00 O ATOM 1140 CB GLU A 73 3.121 10.538 5.946 1.00 0.00 C ATOM 1141 CG GLU A 73 2.961 11.319 7.240 1.00 0.00 C ATOM 1142 CD GLU A 73 1.842 12.341 7.171 1.00 0.00 C ATOM 1143 OE1 GLU A 73 0.880 12.118 6.407 1.00 0.00 O ATOM 1144 OE2 GLU A 73 1.929 13.366 7.880 1.00 0.00 O ATOM 0 H GLU A 73 3.571 11.241 3.621 1.00 0.00 H new ATOM 0 HA GLU A 73 5.105 11.350 5.917 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.419 10.925 5.208 1.00 0.00 H new ATOM 0 HB3 GLU A 73 2.854 9.496 6.124 1.00 0.00 H new ATOM 0 HG2 GLU A 73 2.764 10.625 8.057 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.897 11.826 7.472 1.00 0.00 H new ATOM 1151 N ALA A 74 4.993 8.376 4.545 1.00 0.00 N ATOM 1152 CA ALA A 74 5.583 7.051 4.547 1.00 0.00 C ATOM 1153 C ALA A 74 7.051 7.115 4.137 1.00 0.00 C ATOM 1154 O ALA A 74 7.871 6.319 4.594 1.00 0.00 O ATOM 1155 CB ALA A 74 4.803 6.146 3.610 1.00 0.00 C ATOM 0 H ALA A 74 4.399 8.569 3.739 1.00 0.00 H new ATOM 0 HA ALA A 74 5.535 6.642 5.556 1.00 0.00 H new ATOM 0 HB1 ALA A 74 5.247 5.151 3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.767 6.082 3.944 1.00 0.00 H new ATOM 0 HB3 ALA A 74 4.834 6.555 2.600 1.00 0.00 H new ATOM 1161 N SER A 75 7.378 8.081 3.282 1.00 0.00 N ATOM 1162 CA SER A 75 8.749 8.259 2.825 1.00 0.00 C ATOM 1163 C SER A 75 9.657 8.559 4.013 1.00 0.00 C ATOM 1164 O SER A 75 10.660 7.882 4.224 1.00 0.00 O ATOM 1165 CB SER A 75 8.826 9.375 1.782 1.00 0.00 C ATOM 1166 OG SER A 75 10.118 9.956 1.744 1.00 0.00 O ATOM 0 H SER A 75 6.713 8.750 2.894 1.00 0.00 H new ATOM 0 HA SER A 75 9.088 7.337 2.354 1.00 0.00 H new ATOM 0 HB2 SER A 75 8.576 8.975 0.799 1.00 0.00 H new ATOM 0 HB3 SER A 75 8.087 10.142 2.012 1.00 0.00 H new ATOM 0 HG SER A 75 10.138 10.665 1.068 1.00 0.00 H new ATOM 1172 N ALA A 76 9.298 9.571 4.798 1.00 0.00 N ATOM 1173 CA ALA A 76 10.082 9.934 5.974 1.00 0.00 C ATOM 1174 C ALA A 76 10.356 8.697 6.830 1.00 0.00 C ATOM 1175 O ALA A 76 11.447 8.530 7.375 1.00 0.00 O ATOM 1176 CB ALA A 76 9.360 10.999 6.783 1.00 0.00 C ATOM 0 H ALA A 76 8.474 10.151 4.642 1.00 0.00 H new ATOM 0 HA ALA A 76 11.037 10.343 5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 76 9.957 11.259 7.657 1.00 0.00 H new ATOM 0 HB2 ALA A 76 9.212 11.886 6.167 1.00 0.00 H new ATOM 0 HB3 ALA A 76 8.392 10.616 7.106 1.00 0.00 H new ATOM 1182 N ALA A 77 9.355 7.823 6.916 1.00 0.00 N ATOM 1183 CA ALA A 77 9.482 6.582 7.675 1.00 0.00 C ATOM 1184 C ALA A 77 10.288 5.559 6.879 1.00 0.00 C ATOM 1185 O ALA A 77 10.880 4.636 7.438 1.00 0.00 O ATOM 1186 CB ALA A 77 8.111 6.024 8.010 1.00 0.00 C ATOM 0 H ALA A 77 8.447 7.952 6.469 1.00 0.00 H new ATOM 0 HA ALA A 77 10.007 6.795 8.606 1.00 0.00 H new ATOM 0 HB1 ALA A 77 8.223 5.099 8.576 1.00 0.00 H new ATOM 0 HB2 ALA A 77 7.559 6.750 8.607 1.00 0.00 H new ATOM 0 HB3 ALA A 77 7.565 5.822 7.088 1.00 0.00 H new ATOM 1192 N TYR A 78 10.320 5.761 5.566 1.00 0.00 N ATOM 1193 CA TYR A 78 11.065 4.896 4.662 1.00 0.00 C ATOM 1194 C TYR A 78 12.528 4.858 5.079 1.00 0.00 C ATOM 1195 O TYR A 78 13.096 3.791 5.313 1.00 0.00 O ATOM 1196 CB TYR A 78 10.945 5.426 3.227 1.00 0.00 C ATOM 1197 CG TYR A 78 11.244 4.413 2.147 1.00 0.00 C ATOM 1198 CD1 TYR A 78 12.219 3.441 2.320 1.00 0.00 C ATOM 1199 CD2 TYR A 78 10.546 4.438 0.946 1.00 0.00 C ATOM 1200 CE1 TYR A 78 12.489 2.524 1.330 1.00 0.00 C ATOM 1201 CE2 TYR A 78 10.808 3.523 -0.054 1.00 0.00 C ATOM 1202 CZ TYR A 78 11.782 2.565 0.143 1.00 0.00 C ATOM 1203 OH TYR A 78 12.050 1.647 -0.850 1.00 0.00 O ATOM 0 H TYR A 78 9.832 6.526 5.101 1.00 0.00 H new ATOM 0 HA TYR A 78 10.655 3.887 4.707 1.00 0.00 H new ATOM 0 HB2 TYR A 78 9.934 5.805 3.079 1.00 0.00 H new ATOM 0 HB3 TYR A 78 11.623 6.271 3.110 1.00 0.00 H new ATOM 0 HD1 TYR A 78 12.774 3.404 3.246 1.00 0.00 H new ATOM 0 HD2 TYR A 78 9.784 5.188 0.792 1.00 0.00 H new ATOM 0 HE1 TYR A 78 13.252 1.774 1.480 1.00 0.00 H new ATOM 0 HE2 TYR A 78 10.256 3.556 -0.982 1.00 0.00 H new ATOM 0 HH TYR A 78 11.464 1.815 -1.617 1.00 0.00 H new ATOM 1213 N GLU A 79 13.122 6.041 5.174 1.00 0.00 N ATOM 1214 CA GLU A 79 14.522 6.179 5.560 1.00 0.00 C ATOM 1215 C GLU A 79 14.781 5.561 6.929 1.00 0.00 C ATOM 1216 O GLU A 79 15.811 4.925 7.152 1.00 0.00 O ATOM 1217 CB GLU A 79 14.914 7.657 5.572 1.00 0.00 C ATOM 1218 CG GLU A 79 14.621 8.370 4.262 1.00 0.00 C ATOM 1219 CD GLU A 79 15.879 8.755 3.510 1.00 0.00 C ATOM 1220 OE1 GLU A 79 16.458 7.879 2.833 1.00 0.00 O ATOM 1221 OE2 GLU A 79 16.287 9.932 3.597 1.00 0.00 O ATOM 0 H GLU A 79 12.651 6.927 4.987 1.00 0.00 H new ATOM 0 HA GLU A 79 15.130 5.647 4.829 1.00 0.00 H new ATOM 0 HB2 GLU A 79 14.380 8.160 6.378 1.00 0.00 H new ATOM 0 HB3 GLU A 79 15.978 7.741 5.793 1.00 0.00 H new ATOM 0 HG2 GLU A 79 14.009 7.725 3.631 1.00 0.00 H new ATOM 0 HG3 GLU A 79 14.035 9.267 4.465 1.00 0.00 H new ATOM 1228 N SER A 80 13.840 5.760 7.843 1.00 0.00 N ATOM 1229 CA SER A 80 13.960 5.235 9.191 1.00 0.00 C ATOM 1230 C SER A 80 14.111 3.716 9.175 1.00 0.00 C ATOM 1231 O SER A 80 14.920 3.157 9.914 1.00 0.00 O ATOM 1232 CB SER A 80 12.742 5.636 10.026 1.00 0.00 C ATOM 1233 OG SER A 80 13.139 6.259 11.235 1.00 0.00 O ATOM 0 H SER A 80 12.982 6.284 7.671 1.00 0.00 H new ATOM 0 HA SER A 80 14.856 5.661 9.643 1.00 0.00 H new ATOM 0 HB2 SER A 80 12.111 6.315 9.453 1.00 0.00 H new ATOM 0 HB3 SER A 80 12.142 4.754 10.247 1.00 0.00 H new ATOM 0 HG SER A 80 12.344 6.508 11.751 1.00 0.00 H new ATOM 1239 N PHE A 81 13.325 3.056 8.331 1.00 0.00 N ATOM 1240 CA PHE A 81 13.368 1.606 8.219 1.00 0.00 C ATOM 1241 C PHE A 81 14.646 1.132 7.529 1.00 0.00 C ATOM 1242 O PHE A 81 15.396 0.325 8.080 1.00 0.00 O ATOM 1243 CB PHE A 81 12.144 1.094 7.459 1.00 0.00 C ATOM 1244 CG PHE A 81 10.933 0.933 8.331 1.00 0.00 C ATOM 1245 CD1 PHE A 81 10.883 -0.070 9.287 1.00 0.00 C ATOM 1246 CD2 PHE A 81 9.849 1.785 8.200 1.00 0.00 C ATOM 1247 CE1 PHE A 81 9.772 -0.219 10.096 1.00 0.00 C ATOM 1248 CE2 PHE A 81 8.735 1.641 9.006 1.00 0.00 C ATOM 1249 CZ PHE A 81 8.696 0.637 9.955 1.00 0.00 C ATOM 0 H PHE A 81 12.649 3.506 7.713 1.00 0.00 H new ATOM 0 HA PHE A 81 13.361 1.198 9.230 1.00 0.00 H new ATOM 0 HB2 PHE A 81 11.912 1.785 6.649 1.00 0.00 H new ATOM 0 HB3 PHE A 81 12.384 0.135 7.000 1.00 0.00 H new ATOM 0 HD1 PHE A 81 11.721 -0.742 9.401 1.00 0.00 H new ATOM 0 HD2 PHE A 81 9.874 2.571 7.460 1.00 0.00 H new ATOM 0 HE1 PHE A 81 9.745 -1.004 10.838 1.00 0.00 H new ATOM 0 HE2 PHE A 81 7.896 2.312 8.894 1.00 0.00 H new ATOM 0 HZ PHE A 81 7.827 0.522 10.585 1.00 0.00 H new ATOM 1259 N LYS A 82 14.883 1.626 6.317 1.00 0.00 N ATOM 1260 CA LYS A 82 16.065 1.234 5.554 1.00 0.00 C ATOM 1261 C LYS A 82 17.349 1.540 6.323 1.00 0.00 C ATOM 1262 O LYS A 82 18.260 0.713 6.381 1.00 0.00 O ATOM 1263 CB LYS A 82 16.087 1.936 4.192 1.00 0.00 C ATOM 1264 CG LYS A 82 16.024 3.449 4.282 1.00 0.00 C ATOM 1265 CD LYS A 82 15.950 4.086 2.904 1.00 0.00 C ATOM 1266 CE LYS A 82 17.291 4.027 2.187 1.00 0.00 C ATOM 1267 NZ LYS A 82 17.220 3.223 0.934 1.00 0.00 N ATOM 0 H LYS A 82 14.276 2.295 5.844 1.00 0.00 H new ATOM 0 HA LYS A 82 16.012 0.157 5.395 1.00 0.00 H new ATOM 0 HB2 LYS A 82 16.995 1.650 3.661 1.00 0.00 H new ATOM 0 HB3 LYS A 82 15.245 1.581 3.597 1.00 0.00 H new ATOM 0 HG2 LYS A 82 15.153 3.744 4.868 1.00 0.00 H new ATOM 0 HG3 LYS A 82 16.903 3.820 4.809 1.00 0.00 H new ATOM 0 HD2 LYS A 82 15.195 3.576 2.307 1.00 0.00 H new ATOM 0 HD3 LYS A 82 15.633 5.125 2.999 1.00 0.00 H new ATOM 0 HE2 LYS A 82 17.620 5.039 1.950 1.00 0.00 H new ATOM 0 HE3 LYS A 82 18.039 3.596 2.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 17.615 2.276 1.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 16.228 3.135 0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 17.767 3.696 0.187 1.00 0.00 H new