USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 364 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 CYS SG : rot -21:sc= -0.206 USER MOD Set 1.2: A 47 CYS SG : rot -130:sc= 0.293 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0.325 USER MOD Single : A 24 CYS SG : rot -38:sc= 0.0854 USER MOD Single : A 26 CYS SG : rot 28:sc= -1.76! USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -0.0318 (180deg=-0.213) USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= -0.0471 (180deg=-0.32) USER MOD Single : A 35 THR OG1 : rot 83:sc= 1.27 USER MOD Single : A 40 ASN : amide:sc= -0.276 X(o=-0.28,f=-0.13) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -164:sc= -0.0314 (180deg=-0.281) USER MOD Single : A 48 LYS NZ :NH3+ 165:sc= -0.0434 (180deg=-0.302) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 157:sc= -2.02 (180deg=-3.43!) USER MOD Single : A 57 CYS SG : rot -22:sc= 0.165 USER MOD Single : A 58 MET CE :methyl -170:sc= -2.77! (180deg=-2.82) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -4.268 7.936 -3.715 1.00 0.00 N ATOM 301 CA PRO A 20 -4.743 9.273 -4.032 1.00 0.00 C ATOM 302 C PRO A 20 -3.891 9.933 -5.114 1.00 0.00 C ATOM 303 O PRO A 20 -4.351 10.158 -6.233 1.00 0.00 O ATOM 304 CB PRO A 20 -4.601 10.010 -2.700 1.00 0.00 C ATOM 305 CG PRO A 20 -3.526 9.288 -1.942 1.00 0.00 C ATOM 306 CD PRO A 20 -3.262 7.975 -2.646 1.00 0.00 C ATOM 0 HA PRO A 20 -5.759 9.279 -4.428 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.333 11.055 -2.858 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.541 10.002 -2.148 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.618 9.889 -1.903 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.837 9.113 -0.912 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.250 7.935 -3.049 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.369 7.129 -1.967 1.00 0.00 H new ATOM 314 N LYS A 21 -2.647 10.241 -4.763 1.00 0.00 N ATOM 315 CA LYS A 21 -1.706 10.852 -5.693 1.00 0.00 C ATOM 316 C LYS A 21 -0.342 10.181 -5.560 1.00 0.00 C ATOM 317 O LYS A 21 0.617 10.787 -5.081 1.00 0.00 O ATOM 318 CB LYS A 21 -1.583 12.357 -5.444 1.00 0.00 C ATOM 319 CG LYS A 21 -2.859 13.130 -5.737 1.00 0.00 C ATOM 320 CD LYS A 21 -3.754 13.214 -4.511 1.00 0.00 C ATOM 321 CE LYS A 21 -4.998 14.041 -4.787 1.00 0.00 C ATOM 322 NZ LYS A 21 -5.862 14.165 -3.580 1.00 0.00 N ATOM 0 H LYS A 21 -2.265 10.075 -3.832 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.081 10.710 -6.707 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.299 12.523 -4.405 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.778 12.754 -6.062 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.607 14.135 -6.074 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.400 12.647 -6.551 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.044 12.210 -4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.199 13.655 -3.683 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.705 15.034 -5.128 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.567 13.582 -5.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.700 14.736 -3.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.163 13.219 -3.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.328 14.626 -2.816 1.00 0.00 H new ATOM 336 N PRO A 22 -0.247 8.908 -5.983 1.00 0.00 N ATOM 337 CA PRO A 22 0.995 8.131 -5.897 1.00 0.00 C ATOM 338 C PRO A 22 2.121 8.712 -6.742 1.00 0.00 C ATOM 339 O PRO A 22 1.896 9.572 -7.594 1.00 0.00 O ATOM 340 CB PRO A 22 0.594 6.748 -6.424 1.00 0.00 C ATOM 341 CG PRO A 22 -0.620 6.991 -7.253 1.00 0.00 C ATOM 342 CD PRO A 22 -1.342 8.127 -6.590 1.00 0.00 C ATOM 0 HA PRO A 22 1.387 8.121 -4.880 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.394 6.303 -7.016 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.382 6.060 -5.606 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.350 7.244 -8.278 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.248 6.101 -7.299 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.909 8.719 -7.308 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.049 7.773 -5.840 1.00 0.00 H new ATOM 350 N CYS A 23 3.336 8.232 -6.486 1.00 0.00 N ATOM 351 CA CYS A 23 4.522 8.678 -7.213 1.00 0.00 C ATOM 352 C CYS A 23 4.811 10.151 -6.938 1.00 0.00 C ATOM 353 O CYS A 23 4.174 10.767 -6.083 1.00 0.00 O ATOM 354 CB CYS A 23 4.352 8.444 -8.716 1.00 0.00 C ATOM 355 SG CYS A 23 5.910 8.319 -9.626 1.00 0.00 S ATOM 0 H CYS A 23 3.526 7.527 -5.773 1.00 0.00 H new ATOM 0 HA CYS A 23 5.371 8.091 -6.861 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.781 7.528 -8.868 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.763 9.260 -9.135 1.00 0.00 H new ATOM 0 HG CYS A 23 5.662 8.119 -10.886 1.00 0.00 H new ATOM 361 N CYS A 24 5.785 10.703 -7.662 1.00 0.00 N ATOM 362 CA CYS A 24 6.178 12.103 -7.503 1.00 0.00 C ATOM 363 C CYS A 24 6.806 12.339 -6.130 1.00 0.00 C ATOM 364 O CYS A 24 7.194 13.459 -5.798 1.00 0.00 O ATOM 365 CB CYS A 24 4.972 13.027 -7.702 1.00 0.00 C ATOM 366 SG CYS A 24 5.377 14.789 -7.692 1.00 0.00 S ATOM 0 H CYS A 24 6.319 10.198 -8.369 1.00 0.00 H new ATOM 0 HA CYS A 24 6.923 12.333 -8.265 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.493 12.781 -8.650 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.243 12.829 -6.916 1.00 0.00 H new ATOM 0 HG CYS A 24 6.293 15.019 -6.799 1.00 0.00 H new ATOM 372 N VAL A 25 6.908 11.273 -5.339 1.00 0.00 N ATOM 373 CA VAL A 25 7.489 11.357 -4.003 1.00 0.00 C ATOM 374 C VAL A 25 8.336 10.123 -3.705 1.00 0.00 C ATOM 375 O VAL A 25 9.280 10.180 -2.916 1.00 0.00 O ATOM 376 CB VAL A 25 6.401 11.484 -2.918 1.00 0.00 C ATOM 377 CG1 VAL A 25 7.023 11.837 -1.575 1.00 0.00 C ATOM 378 CG2 VAL A 25 5.356 12.516 -3.318 1.00 0.00 C ATOM 0 H VAL A 25 6.594 10.339 -5.602 1.00 0.00 H new ATOM 0 HA VAL A 25 8.114 12.250 -3.984 1.00 0.00 H new ATOM 0 HB VAL A 25 5.902 10.520 -2.820 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.239 11.922 -0.822 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.724 11.055 -1.282 1.00 0.00 H new ATOM 0 HG13 VAL A 25 7.552 12.787 -1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.599 12.588 -2.537 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.835 13.486 -3.450 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.885 12.213 -4.253 1.00 0.00 H new ATOM 388 N CYS A 26 7.990 9.010 -4.344 1.00 0.00 N ATOM 389 CA CYS A 26 8.713 7.757 -4.151 1.00 0.00 C ATOM 390 C CYS A 26 9.750 7.548 -5.249 1.00 0.00 C ATOM 391 O CYS A 26 9.488 7.811 -6.423 1.00 0.00 O ATOM 392 CB CYS A 26 7.737 6.578 -4.132 1.00 0.00 C ATOM 393 SG CYS A 26 6.790 6.381 -5.659 1.00 0.00 S ATOM 0 H CYS A 26 7.212 8.950 -5.001 1.00 0.00 H new ATOM 0 HA CYS A 26 9.230 7.813 -3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.295 5.661 -3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.044 6.707 -3.301 1.00 0.00 H new ATOM 0 HG CYS A 26 7.472 6.858 -6.657 1.00 0.00 H new ATOM 399 N LYS A 27 10.927 7.070 -4.855 1.00 0.00 N ATOM 400 CA LYS A 27 12.011 6.817 -5.800 1.00 0.00 C ATOM 401 C LYS A 27 13.185 6.102 -5.119 1.00 0.00 C ATOM 402 O LYS A 27 13.649 5.075 -5.613 1.00 0.00 O ATOM 403 CB LYS A 27 12.490 8.125 -6.444 1.00 0.00 C ATOM 404 CG LYS A 27 13.634 7.939 -7.430 1.00 0.00 C ATOM 405 CD LYS A 27 13.210 7.109 -8.632 1.00 0.00 C ATOM 406 CE LYS A 27 14.365 6.892 -9.597 1.00 0.00 C ATOM 407 NZ LYS A 27 14.904 8.179 -10.119 1.00 0.00 N ATOM 0 H LYS A 27 11.155 6.850 -3.886 1.00 0.00 H new ATOM 0 HA LYS A 27 11.621 6.165 -6.582 1.00 0.00 H new ATOM 0 HB2 LYS A 27 11.652 8.595 -6.958 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.807 8.811 -5.659 1.00 0.00 H new ATOM 0 HG2 LYS A 27 13.987 8.914 -7.767 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.471 7.453 -6.929 1.00 0.00 H new ATOM 0 HD2 LYS A 27 12.831 6.144 -8.294 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.391 7.609 -9.150 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.161 6.343 -9.093 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.030 6.274 -10.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.530 7.991 -10.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.117 8.786 -10.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.441 8.660 -9.370 1.00 0.00 H new ATOM 421 N PRO A 28 13.684 6.626 -3.977 1.00 0.00 N ATOM 422 CA PRO A 28 14.807 6.010 -3.264 1.00 0.00 C ATOM 423 C PRO A 28 14.397 4.755 -2.500 1.00 0.00 C ATOM 424 O PRO A 28 15.099 3.744 -2.529 1.00 0.00 O ATOM 425 CB PRO A 28 15.254 7.106 -2.298 1.00 0.00 C ATOM 426 CG PRO A 28 14.023 7.899 -2.029 1.00 0.00 C ATOM 427 CD PRO A 28 13.201 7.845 -3.289 1.00 0.00 C ATOM 0 HA PRO A 28 15.590 5.678 -3.946 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.661 6.682 -1.380 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.036 7.726 -2.737 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.470 7.484 -1.186 1.00 0.00 H new ATOM 0 HG3 PRO A 28 14.272 8.928 -1.771 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.135 7.784 -3.069 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.349 8.735 -3.901 1.00 0.00 H new ATOM 435 N GLU A 29 13.257 4.824 -1.818 1.00 0.00 N ATOM 436 CA GLU A 29 12.759 3.690 -1.045 1.00 0.00 C ATOM 437 C GLU A 29 12.413 2.518 -1.958 1.00 0.00 C ATOM 438 O GLU A 29 12.836 1.387 -1.718 1.00 0.00 O ATOM 439 CB GLU A 29 11.529 4.094 -0.228 1.00 0.00 C ATOM 440 CG GLU A 29 11.857 4.918 1.008 1.00 0.00 C ATOM 441 CD GLU A 29 12.556 6.221 0.679 1.00 0.00 C ATOM 442 OE1 GLU A 29 11.854 7.225 0.433 1.00 0.00 O ATOM 443 OE2 GLU A 29 13.805 6.238 0.669 1.00 0.00 O ATOM 0 H GLU A 29 12.662 5.652 -1.785 1.00 0.00 H new ATOM 0 HA GLU A 29 13.550 3.378 -0.363 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.853 4.664 -0.865 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.996 3.194 0.078 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.936 5.132 1.551 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.489 4.330 1.673 1.00 0.00 H new ATOM 450 N LYS A 30 11.640 2.797 -3.001 1.00 0.00 N ATOM 451 CA LYS A 30 11.233 1.768 -3.951 1.00 0.00 C ATOM 452 C LYS A 30 12.448 1.124 -4.612 1.00 0.00 C ATOM 453 O LYS A 30 12.459 -0.078 -4.875 1.00 0.00 O ATOM 454 CB LYS A 30 10.314 2.365 -5.017 1.00 0.00 C ATOM 455 CG LYS A 30 9.790 1.343 -6.012 1.00 0.00 C ATOM 456 CD LYS A 30 8.865 1.985 -7.032 1.00 0.00 C ATOM 457 CE LYS A 30 8.348 0.968 -8.035 1.00 0.00 C ATOM 458 NZ LYS A 30 9.457 0.312 -8.781 1.00 0.00 N ATOM 0 H LYS A 30 11.282 3.729 -3.211 1.00 0.00 H new ATOM 0 HA LYS A 30 10.691 0.997 -3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.469 2.848 -4.527 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.855 3.141 -5.558 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.627 0.870 -6.525 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.256 0.555 -5.480 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.024 2.451 -6.519 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.397 2.778 -7.558 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.762 0.210 -7.515 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.678 1.461 -8.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.073 -0.176 -9.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.144 1.031 -9.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.930 -0.379 -8.164 1.00 0.00 H new ATOM 472 N GLU A 31 13.471 1.931 -4.875 1.00 0.00 N ATOM 473 CA GLU A 31 14.690 1.438 -5.508 1.00 0.00 C ATOM 474 C GLU A 31 15.402 0.431 -4.613 1.00 0.00 C ATOM 475 O GLU A 31 15.689 -0.690 -5.031 1.00 0.00 O ATOM 476 CB GLU A 31 15.629 2.602 -5.832 1.00 0.00 C ATOM 477 CG GLU A 31 16.902 2.176 -6.544 1.00 0.00 C ATOM 478 CD GLU A 31 17.800 3.348 -6.889 1.00 0.00 C ATOM 479 OE1 GLU A 31 18.642 3.721 -6.044 1.00 0.00 O ATOM 480 OE2 GLU A 31 17.665 3.892 -8.005 1.00 0.00 O ATOM 0 H GLU A 31 13.481 2.928 -4.660 1.00 0.00 H new ATOM 0 HA GLU A 31 14.409 0.937 -6.434 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.099 3.323 -6.454 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.894 3.113 -4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 31 17.450 1.477 -5.912 1.00 0.00 H new ATOM 0 HG3 GLU A 31 16.641 1.642 -7.458 1.00 0.00 H new ATOM 487 N GLU A 32 15.687 0.838 -3.379 1.00 0.00 N ATOM 488 CA GLU A 32 16.373 -0.029 -2.427 1.00 0.00 C ATOM 489 C GLU A 32 15.551 -1.280 -2.130 1.00 0.00 C ATOM 490 O GLU A 32 16.104 -2.335 -1.818 1.00 0.00 O ATOM 491 CB GLU A 32 16.656 0.728 -1.129 1.00 0.00 C ATOM 492 CG GLU A 32 17.564 1.932 -1.314 1.00 0.00 C ATOM 493 CD GLU A 32 17.843 2.654 -0.011 1.00 0.00 C ATOM 494 OE1 GLU A 32 17.057 3.555 0.348 1.00 0.00 O ATOM 495 OE2 GLU A 32 18.848 2.318 0.650 1.00 0.00 O ATOM 0 H GLU A 32 15.454 1.762 -3.016 1.00 0.00 H new ATOM 0 HA GLU A 32 17.317 -0.338 -2.875 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.711 1.059 -0.697 1.00 0.00 H new ATOM 0 HB3 GLU A 32 17.113 0.046 -0.412 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.507 1.608 -1.755 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.104 2.625 -2.018 1.00 0.00 H new ATOM 502 N ARG A 33 14.232 -1.157 -2.227 1.00 0.00 N ATOM 503 CA ARG A 33 13.341 -2.281 -1.966 1.00 0.00 C ATOM 504 C ARG A 33 13.483 -3.348 -3.047 1.00 0.00 C ATOM 505 O ARG A 33 13.806 -4.500 -2.756 1.00 0.00 O ATOM 506 CB ARG A 33 11.888 -1.804 -1.881 1.00 0.00 C ATOM 507 CG ARG A 33 10.931 -2.868 -1.367 1.00 0.00 C ATOM 508 CD ARG A 33 9.563 -2.284 -1.048 1.00 0.00 C ATOM 509 NE ARG A 33 8.836 -1.886 -2.252 1.00 0.00 N ATOM 510 CZ ARG A 33 7.660 -1.264 -2.231 1.00 0.00 C ATOM 511 NH1 ARG A 33 7.091 -0.955 -1.072 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.053 -0.948 -3.366 1.00 0.00 N ATOM 0 H ARG A 33 13.757 -0.292 -2.484 1.00 0.00 H new ATOM 0 HA ARG A 33 13.622 -2.721 -1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.837 -0.934 -1.227 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.562 -1.479 -2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.826 -3.655 -2.114 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.347 -3.331 -0.472 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.976 -3.019 -0.498 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.683 -1.419 -0.396 1.00 0.00 H new ATOM 0 HE ARG A 33 9.253 -2.097 -3.159 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.555 -1.194 -0.196 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.189 -0.478 -1.058 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.487 -1.182 -4.259 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.152 -0.471 -3.347 1.00 0.00 H new ATOM 526 N ASP A 34 13.242 -2.958 -4.296 1.00 0.00 N ATOM 527 CA ASP A 34 13.347 -3.882 -5.420 1.00 0.00 C ATOM 528 C ASP A 34 14.746 -4.482 -5.503 1.00 0.00 C ATOM 529 O ASP A 34 14.910 -5.653 -5.848 1.00 0.00 O ATOM 530 CB ASP A 34 13.006 -3.170 -6.730 1.00 0.00 C ATOM 531 CG ASP A 34 11.528 -2.849 -6.848 1.00 0.00 C ATOM 532 OD1 ASP A 34 10.767 -3.723 -7.315 1.00 0.00 O ATOM 533 OD2 ASP A 34 11.132 -1.725 -6.474 1.00 0.00 O ATOM 0 H ASP A 34 12.973 -2.009 -4.554 1.00 0.00 H new ATOM 0 HA ASP A 34 12.633 -4.690 -5.259 1.00 0.00 H new ATOM 0 HB2 ASP A 34 13.582 -2.247 -6.799 1.00 0.00 H new ATOM 0 HB3 ASP A 34 13.307 -3.797 -7.570 1.00 0.00 H new ATOM 538 N THR A 35 15.752 -3.675 -5.184 1.00 0.00 N ATOM 539 CA THR A 35 17.137 -4.127 -5.220 1.00 0.00 C ATOM 540 C THR A 35 17.382 -5.227 -4.192 1.00 0.00 C ATOM 541 O THR A 35 17.956 -6.269 -4.508 1.00 0.00 O ATOM 542 CB THR A 35 18.113 -2.964 -4.955 1.00 0.00 C ATOM 543 OG1 THR A 35 17.893 -1.912 -5.901 1.00 0.00 O ATOM 544 CG2 THR A 35 19.558 -3.436 -5.044 1.00 0.00 C ATOM 0 H THR A 35 15.633 -2.703 -4.897 1.00 0.00 H new ATOM 0 HA THR A 35 17.317 -4.522 -6.220 1.00 0.00 H new ATOM 0 HB THR A 35 17.930 -2.591 -3.947 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.148 -1.351 -5.599 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.227 -2.597 -4.853 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.733 -4.215 -4.302 1.00 0.00 H new ATOM 0 HG23 THR A 35 19.750 -3.834 -6.040 1.00 0.00 H new ATOM 552 N CYS A 36 16.940 -4.989 -2.961 1.00 0.00 N ATOM 553 CA CYS A 36 17.113 -5.957 -1.882 1.00 0.00 C ATOM 554 C CYS A 36 16.468 -7.294 -2.235 1.00 0.00 C ATOM 555 O CYS A 36 17.075 -8.350 -2.067 1.00 0.00 O ATOM 556 CB CYS A 36 16.502 -5.420 -0.585 1.00 0.00 C ATOM 557 SG CYS A 36 16.740 -6.501 0.845 1.00 0.00 S ATOM 0 H CYS A 36 16.459 -4.133 -2.685 1.00 0.00 H new ATOM 0 HA CYS A 36 18.183 -6.114 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.938 -4.445 -0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.434 -5.265 -0.736 1.00 0.00 H new ATOM 0 HG CYS A 36 16.978 -7.713 0.438 1.00 0.00 H new ATOM 563 N ILE A 37 15.237 -7.233 -2.732 1.00 0.00 N ATOM 564 CA ILE A 37 14.494 -8.432 -3.102 1.00 0.00 C ATOM 565 C ILE A 37 15.179 -9.202 -4.230 1.00 0.00 C ATOM 566 O ILE A 37 15.389 -10.411 -4.129 1.00 0.00 O ATOM 567 CB ILE A 37 13.056 -8.078 -3.532 1.00 0.00 C ATOM 568 CG1 ILE A 37 12.352 -7.288 -2.425 1.00 0.00 C ATOM 569 CG2 ILE A 37 12.274 -9.342 -3.869 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.993 -6.753 -2.827 1.00 0.00 C ATOM 0 H ILE A 37 14.731 -6.361 -2.888 1.00 0.00 H new ATOM 0 HA ILE A 37 14.465 -9.067 -2.217 1.00 0.00 H new ATOM 0 HB ILE A 37 13.102 -7.456 -4.426 1.00 0.00 H new ATOM 0 HG12 ILE A 37 12.236 -7.929 -1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.987 -6.454 -2.126 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.261 -9.074 -4.170 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.768 -9.869 -4.685 1.00 0.00 H new ATOM 0 HG23 ILE A 37 12.232 -9.989 -2.993 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.556 -6.205 -1.992 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.103 -6.085 -3.681 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.341 -7.583 -3.097 1.00 0.00 H new ATOM 582 N LEU A 38 15.525 -8.496 -5.302 1.00 0.00 N ATOM 583 CA LEU A 38 16.171 -9.116 -6.456 1.00 0.00 C ATOM 584 C LEU A 38 17.540 -9.696 -6.102 1.00 0.00 C ATOM 585 O LEU A 38 17.966 -10.693 -6.687 1.00 0.00 O ATOM 586 CB LEU A 38 16.317 -8.097 -7.590 1.00 0.00 C ATOM 587 CG LEU A 38 14.998 -7.596 -8.185 1.00 0.00 C ATOM 588 CD1 LEU A 38 15.250 -6.464 -9.169 1.00 0.00 C ATOM 589 CD2 LEU A 38 14.253 -8.736 -8.865 1.00 0.00 C ATOM 0 H LEU A 38 15.369 -7.492 -5.396 1.00 0.00 H new ATOM 0 HA LEU A 38 15.535 -9.939 -6.782 1.00 0.00 H new ATOM 0 HB2 LEU A 38 16.879 -7.240 -7.218 1.00 0.00 H new ATOM 0 HB3 LEU A 38 16.910 -8.545 -8.387 1.00 0.00 H new ATOM 0 HG LEU A 38 14.379 -7.214 -7.373 1.00 0.00 H new ATOM 0 HD11 LEU A 38 14.301 -6.122 -9.581 1.00 0.00 H new ATOM 0 HD12 LEU A 38 15.741 -5.638 -8.655 1.00 0.00 H new ATOM 0 HD13 LEU A 38 15.889 -6.820 -9.977 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.318 -8.362 -9.282 1.00 0.00 H new ATOM 0 HD22 LEU A 38 14.869 -9.147 -9.665 1.00 0.00 H new ATOM 0 HD23 LEU A 38 14.038 -9.517 -8.135 1.00 0.00 H new ATOM 601 N PHE A 39 18.224 -9.076 -5.146 1.00 0.00 N ATOM 602 CA PHE A 39 19.548 -9.537 -4.736 1.00 0.00 C ATOM 603 C PHE A 39 19.463 -10.701 -3.751 1.00 0.00 C ATOM 604 O PHE A 39 19.760 -11.842 -4.105 1.00 0.00 O ATOM 605 CB PHE A 39 20.349 -8.385 -4.125 1.00 0.00 C ATOM 606 CG PHE A 39 21.124 -7.588 -5.138 1.00 0.00 C ATOM 607 CD1 PHE A 39 20.470 -6.855 -6.115 1.00 0.00 C ATOM 608 CD2 PHE A 39 22.510 -7.575 -5.113 1.00 0.00 C ATOM 609 CE1 PHE A 39 21.182 -6.124 -7.047 1.00 0.00 C ATOM 610 CE2 PHE A 39 23.227 -6.845 -6.043 1.00 0.00 C ATOM 611 CZ PHE A 39 22.563 -6.119 -7.011 1.00 0.00 C ATOM 0 H PHE A 39 17.886 -8.256 -4.642 1.00 0.00 H new ATOM 0 HA PHE A 39 20.061 -9.895 -5.629 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.667 -7.719 -3.596 1.00 0.00 H new ATOM 0 HB3 PHE A 39 21.041 -8.787 -3.385 1.00 0.00 H new ATOM 0 HD1 PHE A 39 19.391 -6.855 -6.149 1.00 0.00 H new ATOM 0 HD2 PHE A 39 23.036 -8.141 -4.359 1.00 0.00 H new ATOM 0 HE1 PHE A 39 20.659 -5.557 -7.803 1.00 0.00 H new ATOM 0 HE2 PHE A 39 24.307 -6.843 -6.012 1.00 0.00 H new ATOM 0 HZ PHE A 39 23.122 -5.549 -7.738 1.00 0.00 H new ATOM 621 N ASN A 40 19.061 -10.412 -2.516 1.00 0.00 N ATOM 622 CA ASN A 40 18.957 -11.447 -1.489 1.00 0.00 C ATOM 623 C ASN A 40 17.740 -11.231 -0.595 1.00 0.00 C ATOM 624 O ASN A 40 17.808 -11.448 0.613 1.00 0.00 O ATOM 625 CB ASN A 40 20.224 -11.473 -0.634 1.00 0.00 C ATOM 626 CG ASN A 40 21.450 -11.877 -1.429 1.00 0.00 C ATOM 627 OD1 ASN A 40 21.775 -13.059 -1.532 1.00 0.00 O ATOM 628 ND2 ASN A 40 22.137 -10.893 -1.996 1.00 0.00 N ATOM 0 H ASN A 40 18.803 -9.476 -2.203 1.00 0.00 H new ATOM 0 HA ASN A 40 18.840 -12.404 -1.998 1.00 0.00 H new ATOM 0 HB2 ASN A 40 20.385 -10.487 -0.199 1.00 0.00 H new ATOM 0 HB3 ASN A 40 20.086 -12.168 0.194 1.00 0.00 H new ATOM 0 HD21 ASN A 40 22.971 -11.103 -2.544 1.00 0.00 H new ATOM 0 HD22 ASN A 40 21.831 -9.927 -1.884 1.00 0.00 H new ATOM 635 N GLY A 41 16.631 -10.807 -1.190 1.00 0.00 N ATOM 636 CA GLY A 41 15.423 -10.576 -0.417 1.00 0.00 C ATOM 637 C GLY A 41 14.323 -11.567 -0.743 1.00 0.00 C ATOM 638 O GLY A 41 14.587 -12.758 -0.910 1.00 0.00 O ATOM 0 H GLY A 41 16.546 -10.620 -2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.659 -10.637 0.645 1.00 0.00 H new ATOM 0 HA3 GLY A 41 15.063 -9.565 -0.606 1.00 0.00 H new ATOM 642 N GLN A 42 13.089 -11.068 -0.820 1.00 0.00 N ATOM 643 CA GLN A 42 11.923 -11.899 -1.126 1.00 0.00 C ATOM 644 C GLN A 42 11.561 -12.818 0.042 1.00 0.00 C ATOM 645 O GLN A 42 10.421 -13.273 0.149 1.00 0.00 O ATOM 646 CB GLN A 42 12.164 -12.725 -2.395 1.00 0.00 C ATOM 647 CG GLN A 42 10.958 -13.541 -2.833 1.00 0.00 C ATOM 648 CD GLN A 42 11.210 -14.310 -4.114 1.00 0.00 C ATOM 649 OE1 GLN A 42 11.665 -15.453 -4.088 1.00 0.00 O ATOM 650 NE2 GLN A 42 10.915 -13.683 -5.248 1.00 0.00 N ATOM 0 H GLN A 42 12.870 -10.083 -0.673 1.00 0.00 H new ATOM 0 HA GLN A 42 11.081 -11.228 -1.296 1.00 0.00 H new ATOM 0 HB2 GLN A 42 12.451 -12.054 -3.205 1.00 0.00 H new ATOM 0 HB3 GLN A 42 13.004 -13.398 -2.225 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.689 -14.240 -2.041 1.00 0.00 H new ATOM 0 HG3 GLN A 42 10.106 -12.876 -2.974 1.00 0.00 H new ATOM 0 HE21 GLN A 42 10.539 -12.735 -5.224 1.00 0.00 H new ATOM 0 HE22 GLN A 42 11.064 -14.150 -6.143 1.00 0.00 H new ATOM 659 N ASP A 43 12.528 -13.082 0.919 1.00 0.00 N ATOM 660 CA ASP A 43 12.299 -13.951 2.071 1.00 0.00 C ATOM 661 C ASP A 43 13.512 -13.969 3.000 1.00 0.00 C ATOM 662 O ASP A 43 13.772 -14.966 3.673 1.00 0.00 O ATOM 663 CB ASP A 43 11.979 -15.373 1.603 1.00 0.00 C ATOM 664 CG ASP A 43 13.082 -15.965 0.746 1.00 0.00 C ATOM 665 OD1 ASP A 43 13.039 -15.780 -0.488 1.00 0.00 O ATOM 666 OD2 ASP A 43 13.988 -16.616 1.310 1.00 0.00 O ATOM 0 H ASP A 43 13.475 -12.708 0.854 1.00 0.00 H new ATOM 0 HA ASP A 43 11.450 -13.555 2.628 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.817 -16.010 2.472 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.048 -15.365 1.036 1.00 0.00 H new ATOM 671 N SER A 44 14.244 -12.859 3.039 1.00 0.00 N ATOM 672 CA SER A 44 15.429 -12.755 3.884 1.00 0.00 C ATOM 673 C SER A 44 15.391 -11.483 4.724 1.00 0.00 C ATOM 674 O SER A 44 15.188 -10.386 4.201 1.00 0.00 O ATOM 675 CB SER A 44 16.695 -12.776 3.027 1.00 0.00 C ATOM 676 OG SER A 44 16.812 -13.999 2.319 1.00 0.00 O ATOM 0 H SER A 44 14.038 -12.020 2.496 1.00 0.00 H new ATOM 0 HA SER A 44 15.439 -13.612 4.557 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.675 -11.945 2.322 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.570 -12.634 3.662 1.00 0.00 H new ATOM 0 HG SER A 44 17.629 -13.987 1.777 1.00 0.00 H new ATOM 682 N GLU A 45 15.586 -11.640 6.032 1.00 0.00 N ATOM 683 CA GLU A 45 15.576 -10.512 6.960 1.00 0.00 C ATOM 684 C GLU A 45 14.227 -9.798 6.951 1.00 0.00 C ATOM 685 O GLU A 45 14.086 -8.719 7.526 1.00 0.00 O ATOM 686 CB GLU A 45 16.689 -9.519 6.613 1.00 0.00 C ATOM 687 CG GLU A 45 18.089 -10.087 6.781 1.00 0.00 C ATOM 688 CD GLU A 45 19.168 -9.043 6.578 1.00 0.00 C ATOM 689 OE1 GLU A 45 19.580 -8.832 5.418 1.00 0.00 O ATOM 690 OE2 GLU A 45 19.602 -8.434 7.579 1.00 0.00 O ATOM 0 H GLU A 45 15.754 -12.544 6.475 1.00 0.00 H new ATOM 0 HA GLU A 45 15.749 -10.909 7.960 1.00 0.00 H new ATOM 0 HB2 GLU A 45 16.561 -9.190 5.582 1.00 0.00 H new ATOM 0 HB3 GLU A 45 16.586 -8.637 7.244 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.186 -10.516 7.778 1.00 0.00 H new ATOM 0 HG3 GLU A 45 18.236 -10.899 6.069 1.00 0.00 H new ATOM 697 N LYS A 46 13.240 -10.406 6.297 1.00 0.00 N ATOM 698 CA LYS A 46 11.904 -9.830 6.214 1.00 0.00 C ATOM 699 C LYS A 46 11.942 -8.470 5.528 1.00 0.00 C ATOM 700 O LYS A 46 12.126 -7.438 6.173 1.00 0.00 O ATOM 701 CB LYS A 46 11.281 -9.708 7.603 1.00 0.00 C ATOM 702 CG LYS A 46 10.950 -11.049 8.236 1.00 0.00 C ATOM 703 CD LYS A 46 9.828 -11.757 7.491 1.00 0.00 C ATOM 704 CE LYS A 46 9.613 -13.164 8.022 1.00 0.00 C ATOM 705 NZ LYS A 46 10.788 -14.042 7.761 1.00 0.00 N ATOM 0 H LYS A 46 13.343 -11.300 5.816 1.00 0.00 H new ATOM 0 HA LYS A 46 11.285 -10.499 5.616 1.00 0.00 H new ATOM 0 HB2 LYS A 46 11.967 -9.167 8.254 1.00 0.00 H new ATOM 0 HB3 LYS A 46 10.371 -9.113 7.534 1.00 0.00 H new ATOM 0 HG2 LYS A 46 11.839 -11.679 8.241 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.660 -10.900 9.276 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.906 -11.184 7.589 1.00 0.00 H new ATOM 0 HD3 LYS A 46 10.065 -11.800 6.428 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.422 -13.122 9.094 1.00 0.00 H new ATOM 0 HE3 LYS A 46 8.727 -13.596 7.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.512 -15.037 7.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 11.123 -13.894 6.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.551 -13.809 8.429 1.00 0.00 H new ATOM 719 N CYS A 47 11.770 -8.484 4.211 1.00 0.00 N ATOM 720 CA CYS A 47 11.785 -7.259 3.417 1.00 0.00 C ATOM 721 C CYS A 47 10.637 -6.330 3.804 1.00 0.00 C ATOM 722 O CYS A 47 10.566 -5.192 3.340 1.00 0.00 O ATOM 723 CB CYS A 47 11.700 -7.595 1.928 1.00 0.00 C ATOM 724 SG CYS A 47 13.051 -8.637 1.328 1.00 0.00 S ATOM 0 H CYS A 47 11.618 -9.334 3.668 1.00 0.00 H new ATOM 0 HA CYS A 47 12.723 -6.742 3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.753 -8.099 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.690 -6.667 1.357 1.00 0.00 H new ATOM 0 HG CYS A 47 13.565 -8.108 0.257 1.00 0.00 H new ATOM 730 N LYS A 48 9.739 -6.821 4.655 1.00 0.00 N ATOM 731 CA LYS A 48 8.597 -6.032 5.103 1.00 0.00 C ATOM 732 C LYS A 48 9.051 -4.771 5.833 1.00 0.00 C ATOM 733 O LYS A 48 8.262 -3.850 6.049 1.00 0.00 O ATOM 734 CB LYS A 48 7.700 -6.869 6.018 1.00 0.00 C ATOM 735 CG LYS A 48 7.065 -8.062 5.324 1.00 0.00 C ATOM 736 CD LYS A 48 6.236 -8.898 6.291 1.00 0.00 C ATOM 737 CE LYS A 48 5.026 -8.132 6.803 1.00 0.00 C ATOM 738 NZ LYS A 48 4.103 -7.751 5.698 1.00 0.00 N ATOM 0 H LYS A 48 9.781 -7.762 5.047 1.00 0.00 H new ATOM 0 HA LYS A 48 8.030 -5.732 4.221 1.00 0.00 H new ATOM 0 HB2 LYS A 48 8.289 -7.223 6.864 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.912 -6.233 6.421 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.432 -7.714 4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 48 7.844 -8.683 4.881 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.905 -9.809 5.793 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.857 -9.202 7.133 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.490 -8.743 7.530 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.358 -7.234 7.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.186 -7.464 6.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.511 -6.959 5.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.966 -8.564 5.064 1.00 0.00 H new ATOM 752 N GLU A 49 10.326 -4.736 6.210 1.00 0.00 N ATOM 753 CA GLU A 49 10.882 -3.588 6.916 1.00 0.00 C ATOM 754 C GLU A 49 10.802 -2.330 6.057 1.00 0.00 C ATOM 755 O GLU A 49 10.379 -1.271 6.526 1.00 0.00 O ATOM 756 CB GLU A 49 12.335 -3.859 7.311 1.00 0.00 C ATOM 757 CG GLU A 49 12.959 -2.748 8.139 1.00 0.00 C ATOM 758 CD GLU A 49 14.406 -3.028 8.496 1.00 0.00 C ATOM 759 OE1 GLU A 49 14.647 -3.708 9.515 1.00 0.00 O ATOM 760 OE2 GLU A 49 15.299 -2.566 7.754 1.00 0.00 O ATOM 0 H GLU A 49 10.992 -5.489 6.038 1.00 0.00 H new ATOM 0 HA GLU A 49 10.292 -3.428 7.818 1.00 0.00 H new ATOM 0 HB2 GLU A 49 12.381 -4.791 7.875 1.00 0.00 H new ATOM 0 HB3 GLU A 49 12.927 -4.003 6.407 1.00 0.00 H new ATOM 0 HG2 GLU A 49 12.900 -1.811 7.586 1.00 0.00 H new ATOM 0 HG3 GLU A 49 12.382 -2.614 9.054 1.00 0.00 H new ATOM 767 N PHE A 50 11.209 -2.450 4.795 1.00 0.00 N ATOM 768 CA PHE A 50 11.177 -1.321 3.872 1.00 0.00 C ATOM 769 C PHE A 50 9.749 -0.832 3.664 1.00 0.00 C ATOM 770 O PHE A 50 9.510 0.365 3.502 1.00 0.00 O ATOM 771 CB PHE A 50 11.801 -1.710 2.528 1.00 0.00 C ATOM 772 CG PHE A 50 13.271 -2.012 2.613 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.167 -1.045 3.042 1.00 0.00 C ATOM 774 CD2 PHE A 50 13.758 -3.262 2.264 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.518 -1.319 3.123 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.108 -3.542 2.342 1.00 0.00 C ATOM 777 CZ PHE A 50 15.990 -2.569 2.772 1.00 0.00 C ATOM 0 H PHE A 50 11.564 -3.316 4.390 1.00 0.00 H new ATOM 0 HA PHE A 50 11.760 -0.510 4.309 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.281 -2.584 2.135 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.646 -0.899 1.816 1.00 0.00 H new ATOM 0 HD1 PHE A 50 13.804 -0.065 3.316 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.073 -4.026 1.927 1.00 0.00 H new ATOM 0 HE1 PHE A 50 16.205 -0.557 3.460 1.00 0.00 H new ATOM 0 HE2 PHE A 50 15.474 -4.520 2.067 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.046 -2.785 2.834 1.00 0.00 H new ATOM 787 N ILE A 51 8.799 -1.765 3.671 1.00 0.00 N ATOM 788 CA ILE A 51 7.394 -1.425 3.491 1.00 0.00 C ATOM 789 C ILE A 51 6.899 -0.556 4.641 1.00 0.00 C ATOM 790 O ILE A 51 6.270 0.482 4.425 1.00 0.00 O ATOM 791 CB ILE A 51 6.513 -2.688 3.398 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.011 -3.598 2.272 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.056 -2.304 3.176 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.303 -4.935 2.211 1.00 0.00 C ATOM 0 H ILE A 51 8.979 -2.761 3.799 1.00 0.00 H new ATOM 0 HA ILE A 51 7.315 -0.873 2.554 1.00 0.00 H new ATOM 0 HB ILE A 51 6.582 -3.234 4.339 1.00 0.00 H new ATOM 0 HG12 ILE A 51 6.882 -3.085 1.319 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.080 -3.769 2.401 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.448 -3.206 3.113 1.00 0.00 H new ATOM 0 HG22 ILE A 51 4.710 -1.691 4.008 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.966 -1.740 2.248 1.00 0.00 H new ATOM 0 HD11 ILE A 51 6.709 -5.525 1.389 1.00 0.00 H new ATOM 0 HD12 ILE A 51 6.453 -5.469 3.149 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.237 -4.775 2.051 1.00 0.00 H new ATOM 806 N GLU A 52 7.188 -0.989 5.864 1.00 0.00 N ATOM 807 CA GLU A 52 6.780 -0.252 7.054 1.00 0.00 C ATOM 808 C GLU A 52 7.357 1.159 7.035 1.00 0.00 C ATOM 809 O GLU A 52 6.655 2.130 7.321 1.00 0.00 O ATOM 810 CB GLU A 52 7.232 -0.988 8.316 1.00 0.00 C ATOM 811 CG GLU A 52 6.582 -2.351 8.485 1.00 0.00 C ATOM 812 CD GLU A 52 7.001 -3.042 9.769 1.00 0.00 C ATOM 813 OE1 GLU A 52 6.349 -2.808 10.808 1.00 0.00 O ATOM 814 OE2 GLU A 52 7.978 -3.818 9.733 1.00 0.00 O ATOM 0 H GLU A 52 7.704 -1.848 6.057 1.00 0.00 H new ATOM 0 HA GLU A 52 5.692 -0.182 7.058 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.315 -1.111 8.288 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.003 -0.374 9.187 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.498 -2.236 8.476 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.843 -2.982 7.635 1.00 0.00 H new ATOM 821 N LYS A 53 8.641 1.265 6.700 1.00 0.00 N ATOM 822 CA LYS A 53 9.307 2.560 6.637 1.00 0.00 C ATOM 823 C LYS A 53 8.622 3.460 5.615 1.00 0.00 C ATOM 824 O LYS A 53 8.441 4.656 5.848 1.00 0.00 O ATOM 825 CB LYS A 53 10.786 2.389 6.275 1.00 0.00 C ATOM 826 CG LYS A 53 11.560 3.699 6.220 1.00 0.00 C ATOM 827 CD LYS A 53 11.647 4.363 7.587 1.00 0.00 C ATOM 828 CE LYS A 53 12.599 3.621 8.512 1.00 0.00 C ATOM 829 NZ LYS A 53 12.668 4.249 9.861 1.00 0.00 N ATOM 0 H LYS A 53 9.238 0.471 6.469 1.00 0.00 H new ATOM 0 HA LYS A 53 9.240 3.026 7.620 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.256 1.731 7.006 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.859 1.894 5.307 1.00 0.00 H new ATOM 0 HG2 LYS A 53 12.565 3.511 5.843 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.077 4.377 5.517 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.982 5.394 7.470 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.655 4.399 8.038 1.00 0.00 H new ATOM 0 HE2 LYS A 53 12.275 2.585 8.610 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.595 3.603 8.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 13.328 3.713 10.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 13.002 5.230 9.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 11.723 4.243 10.295 1.00 0.00 H new ATOM 843 N TYR A 54 8.240 2.874 4.483 1.00 0.00 N ATOM 844 CA TYR A 54 7.564 3.615 3.425 1.00 0.00 C ATOM 845 C TYR A 54 6.299 4.273 3.965 1.00 0.00 C ATOM 846 O TYR A 54 6.137 5.493 3.882 1.00 0.00 O ATOM 847 CB TYR A 54 7.217 2.681 2.262 1.00 0.00 C ATOM 848 CG TYR A 54 6.346 3.320 1.200 1.00 0.00 C ATOM 849 CD1 TYR A 54 6.885 4.185 0.257 1.00 0.00 C ATOM 850 CD2 TYR A 54 4.982 3.056 1.146 1.00 0.00 C ATOM 851 CE1 TYR A 54 6.089 4.768 -0.713 1.00 0.00 C ATOM 852 CE2 TYR A 54 4.181 3.635 0.181 1.00 0.00 C ATOM 853 CZ TYR A 54 4.738 4.490 -0.747 1.00 0.00 C ATOM 854 OH TYR A 54 3.944 5.068 -1.712 1.00 0.00 O ATOM 0 H TYR A 54 8.388 1.886 4.276 1.00 0.00 H new ATOM 0 HA TYR A 54 8.235 4.393 3.062 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.141 2.334 1.800 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.707 1.801 2.655 1.00 0.00 H new ATOM 0 HD1 TYR A 54 7.942 4.406 0.281 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.541 2.387 1.871 1.00 0.00 H new ATOM 0 HE1 TYR A 54 6.523 5.438 -1.440 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.123 3.419 0.153 1.00 0.00 H new ATOM 0 HH TYR A 54 3.018 4.768 -1.597 1.00 0.00 H new ATOM 864 N LYS A 55 5.408 3.458 4.522 1.00 0.00 N ATOM 865 CA LYS A 55 4.158 3.961 5.081 1.00 0.00 C ATOM 866 C LYS A 55 4.429 5.097 6.061 1.00 0.00 C ATOM 867 O LYS A 55 3.901 6.198 5.909 1.00 0.00 O ATOM 868 CB LYS A 55 3.396 2.836 5.785 1.00 0.00 C ATOM 869 CG LYS A 55 3.056 1.667 4.873 1.00 0.00 C ATOM 870 CD LYS A 55 2.088 0.694 5.533 1.00 0.00 C ATOM 871 CE LYS A 55 2.791 -0.227 6.520 1.00 0.00 C ATOM 872 NZ LYS A 55 3.257 0.496 7.734 1.00 0.00 N ATOM 0 H LYS A 55 5.528 2.448 4.598 1.00 0.00 H new ATOM 0 HA LYS A 55 3.547 4.342 4.262 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.993 2.472 6.621 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.474 3.240 6.204 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.618 2.043 3.948 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.971 1.141 4.601 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.308 1.253 6.051 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.596 0.096 4.766 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.111 -1.027 6.815 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.644 -0.698 6.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.365 -0.178 8.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.172 0.950 7.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.560 1.222 7.995 1.00 0.00 H new ATOM 886 N GLU A 56 5.264 4.822 7.058 1.00 0.00 N ATOM 887 CA GLU A 56 5.612 5.818 8.065 1.00 0.00 C ATOM 888 C GLU A 56 6.226 7.058 7.420 1.00 0.00 C ATOM 889 O GLU A 56 6.177 8.151 7.986 1.00 0.00 O ATOM 890 CB GLU A 56 6.590 5.221 9.080 1.00 0.00 C ATOM 891 CG GLU A 56 6.960 6.172 10.208 1.00 0.00 C ATOM 892 CD GLU A 56 5.765 6.565 11.054 1.00 0.00 C ATOM 893 OE1 GLU A 56 5.417 5.802 11.979 1.00 0.00 O ATOM 894 OE2 GLU A 56 5.179 7.637 10.793 1.00 0.00 O ATOM 0 H GLU A 56 5.713 3.916 7.190 1.00 0.00 H new ATOM 0 HA GLU A 56 4.697 6.115 8.578 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.151 4.319 9.507 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.499 4.918 8.560 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.711 5.702 10.843 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.414 7.069 9.788 1.00 0.00 H new ATOM 901 N CYS A 57 6.801 6.884 6.235 1.00 0.00 N ATOM 902 CA CYS A 57 7.424 7.991 5.518 1.00 0.00 C ATOM 903 C CYS A 57 6.388 8.797 4.741 1.00 0.00 C ATOM 904 O CYS A 57 6.600 9.975 4.450 1.00 0.00 O ATOM 905 CB CYS A 57 8.502 7.469 4.565 1.00 0.00 C ATOM 906 SG CYS A 57 9.340 8.762 3.619 1.00 0.00 S ATOM 0 H CYS A 57 6.849 5.988 5.751 1.00 0.00 H new ATOM 0 HA CYS A 57 7.886 8.648 6.254 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.244 6.916 5.141 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.047 6.763 3.871 1.00 0.00 H new ATOM 0 HG CYS A 57 8.587 9.820 3.569 1.00 0.00 H new ATOM 912 N MET A 58 5.267 8.162 4.408 1.00 0.00 N ATOM 913 CA MET A 58 4.208 8.835 3.662 1.00 0.00 C ATOM 914 C MET A 58 3.248 9.558 4.602 1.00 0.00 C ATOM 915 O MET A 58 3.060 10.770 4.497 1.00 0.00 O ATOM 916 CB MET A 58 3.438 7.833 2.798 1.00 0.00 C ATOM 917 CG MET A 58 4.317 7.062 1.826 1.00 0.00 C ATOM 918 SD MET A 58 5.500 8.115 0.962 1.00 0.00 S ATOM 919 CE MET A 58 4.400 9.275 0.155 1.00 0.00 C ATOM 0 H MET A 58 5.069 7.189 4.641 1.00 0.00 H new ATOM 0 HA MET A 58 4.677 9.575 3.013 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.924 7.126 3.449 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.671 8.365 2.236 1.00 0.00 H new ATOM 0 HG2 MET A 58 4.857 6.287 2.369 1.00 0.00 H new ATOM 0 HG3 MET A 58 3.686 6.558 1.095 1.00 0.00 H new ATOM 0 HE1 MET A 58 4.965 9.878 -0.556 1.00 0.00 H new ATOM 0 HE2 MET A 58 3.618 8.728 -0.373 1.00 0.00 H new ATOM 0 HE3 MET A 58 3.946 9.926 0.902 1.00 0.00 H new ATOM 929 N LYS A 59 2.646 8.808 5.519 1.00 0.00 N ATOM 930 CA LYS A 59 1.706 9.381 6.478 1.00 0.00 C ATOM 931 C LYS A 59 2.392 10.417 7.363 1.00 0.00 C ATOM 932 O LYS A 59 1.732 11.251 7.984 1.00 0.00 O ATOM 933 CB LYS A 59 1.091 8.280 7.336 1.00 0.00 C ATOM 934 CG LYS A 59 2.078 7.644 8.297 1.00 0.00 C ATOM 935 CD LYS A 59 2.026 6.126 8.234 1.00 0.00 C ATOM 936 CE LYS A 59 0.678 5.591 8.695 1.00 0.00 C ATOM 937 NZ LYS A 59 0.608 4.107 8.601 1.00 0.00 N ATOM 0 H LYS A 59 2.791 7.803 5.619 1.00 0.00 H new ATOM 0 HA LYS A 59 0.914 9.880 5.920 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.258 8.694 7.904 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.680 7.508 6.685 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.086 7.984 8.061 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.861 7.974 9.313 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.218 5.797 7.213 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.816 5.708 8.858 1.00 0.00 H new ATOM 0 HE2 LYS A 59 0.499 5.898 9.725 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -0.114 6.031 8.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -0.326 3.782 8.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.754 3.814 7.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.347 3.686 9.200 1.00 0.00 H new ATOM 951 N GLY A 60 3.719 10.355 7.421 1.00 0.00 N ATOM 952 CA GLY A 60 4.473 11.294 8.229 1.00 0.00 C ATOM 953 C GLY A 60 4.314 12.724 7.749 1.00 0.00 C ATOM 954 O GLY A 60 4.437 13.667 8.530 1.00 0.00 O ATOM 0 H GLY A 60 4.286 9.670 6.921 1.00 0.00 H new ATOM 0 HA2 GLY A 60 4.145 11.223 9.266 1.00 0.00 H new ATOM 0 HA3 GLY A 60 5.528 11.022 8.209 1.00 0.00 H new ATOM 958 N TYR A 61 4.036 12.880 6.458 1.00 0.00 N ATOM 959 CA TYR A 61 3.854 14.200 5.867 1.00 0.00 C ATOM 960 C TYR A 61 2.418 14.380 5.386 1.00 0.00 C ATOM 961 O TYR A 61 1.714 15.290 5.827 1.00 0.00 O ATOM 962 CB TYR A 61 4.828 14.403 4.703 1.00 0.00 C ATOM 963 CG TYR A 61 4.792 15.798 4.115 1.00 0.00 C ATOM 964 CD1 TYR A 61 5.599 16.808 4.624 1.00 0.00 C ATOM 965 CD2 TYR A 61 3.951 16.104 3.053 1.00 0.00 C ATOM 966 CE1 TYR A 61 5.569 18.084 4.091 1.00 0.00 C ATOM 967 CE2 TYR A 61 3.915 17.377 2.514 1.00 0.00 C ATOM 968 CZ TYR A 61 4.724 18.362 3.036 1.00 0.00 C ATOM 969 OH TYR A 61 4.689 19.630 2.503 1.00 0.00 O ATOM 0 H TYR A 61 3.932 12.107 5.801 1.00 0.00 H new ATOM 0 HA TYR A 61 4.060 14.948 6.632 1.00 0.00 H new ATOM 0 HB2 TYR A 61 5.840 14.189 5.046 1.00 0.00 H new ATOM 0 HB3 TYR A 61 4.598 13.682 3.919 1.00 0.00 H new ATOM 0 HD1 TYR A 61 6.261 16.593 5.450 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.314 15.335 2.641 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.203 18.858 4.498 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.256 17.598 1.688 1.00 0.00 H new ATOM 0 HH TYR A 61 4.043 19.658 1.767 1.00 0.00 H new ATOM 979 N GLY A 62 1.990 13.508 4.477 1.00 0.00 N ATOM 980 CA GLY A 62 0.638 13.584 3.954 1.00 0.00 C ATOM 981 C GLY A 62 0.600 13.907 2.473 1.00 0.00 C ATOM 982 O GLY A 62 0.584 15.076 2.086 1.00 0.00 O ATOM 0 H GLY A 62 2.556 12.751 4.094 1.00 0.00 H new ATOM 0 HA2 GLY A 62 0.132 12.634 4.128 1.00 0.00 H new ATOM 0 HA3 GLY A 62 0.083 14.346 4.502 1.00 0.00 H new ATOM 986 N PHE A 63 0.581 12.869 1.642 1.00 0.00 N ATOM 987 CA PHE A 63 0.540 13.049 0.195 1.00 0.00 C ATOM 988 C PHE A 63 -0.074 11.833 -0.486 1.00 0.00 C ATOM 989 O PHE A 63 -1.032 11.950 -1.249 1.00 0.00 O ATOM 990 CB PHE A 63 1.946 13.306 -0.350 1.00 0.00 C ATOM 991 CG PHE A 63 1.959 13.897 -1.731 1.00 0.00 C ATOM 992 CD1 PHE A 63 1.895 13.081 -2.850 1.00 0.00 C ATOM 993 CD2 PHE A 63 2.033 15.270 -1.910 1.00 0.00 C ATOM 994 CE1 PHE A 63 1.906 13.625 -4.121 1.00 0.00 C ATOM 995 CE2 PHE A 63 2.046 15.818 -3.179 1.00 0.00 C ATOM 996 CZ PHE A 63 1.981 14.994 -4.286 1.00 0.00 C ATOM 0 H PHE A 63 0.593 11.895 1.946 1.00 0.00 H new ATOM 0 HA PHE A 63 -0.085 13.915 -0.022 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.472 13.978 0.328 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.499 12.367 -0.361 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.836 12.010 -2.728 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.081 15.919 -1.048 1.00 0.00 H new ATOM 0 HE1 PHE A 63 1.856 12.979 -4.985 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.107 16.889 -3.305 1.00 0.00 H new ATOM 0 HZ PHE A 63 1.989 15.420 -5.279 1.00 0.00 H new ATOM 1006 N GLU A 64 0.490 10.669 -0.202 1.00 0.00 N ATOM 1007 CA GLU A 64 0.004 9.417 -0.774 1.00 0.00 C ATOM 1008 C GLU A 64 -0.735 8.596 0.278 1.00 0.00 C ATOM 1009 O GLU A 64 -0.664 8.896 1.470 1.00 0.00 O ATOM 1010 CB GLU A 64 1.167 8.604 -1.350 1.00 0.00 C ATOM 1011 CG GLU A 64 1.957 9.339 -2.419 1.00 0.00 C ATOM 1012 CD GLU A 64 3.098 8.509 -2.971 1.00 0.00 C ATOM 1013 OE1 GLU A 64 2.845 7.366 -3.406 1.00 0.00 O ATOM 1014 OE2 GLU A 64 4.247 8.999 -2.965 1.00 0.00 O ATOM 0 H GLU A 64 1.288 10.563 0.424 1.00 0.00 H new ATOM 0 HA GLU A 64 -0.690 9.658 -1.579 1.00 0.00 H new ATOM 0 HB2 GLU A 64 1.841 8.326 -0.539 1.00 0.00 H new ATOM 0 HB3 GLU A 64 0.777 7.678 -1.772 1.00 0.00 H new ATOM 0 HG2 GLU A 64 1.288 9.618 -3.233 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.354 10.264 -2.001 1.00 0.00 H new ATOM 1021 N VAL A 65 -1.443 7.560 -0.171 1.00 0.00 N ATOM 1022 CA VAL A 65 -2.201 6.692 0.730 1.00 0.00 C ATOM 1023 C VAL A 65 -3.281 7.480 1.477 1.00 0.00 C ATOM 1024 O VAL A 65 -2.982 8.197 2.432 1.00 0.00 O ATOM 1025 CB VAL A 65 -1.275 6.002 1.753 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -2.069 5.071 2.656 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -0.165 5.244 1.040 1.00 0.00 C ATOM 0 H VAL A 65 -1.508 7.301 -1.155 1.00 0.00 H new ATOM 0 HA VAL A 65 -2.678 5.930 0.113 1.00 0.00 H new ATOM 0 HB VAL A 65 -0.819 6.771 2.377 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.396 4.595 3.370 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.824 5.643 3.195 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.557 4.306 2.051 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.479 4.763 1.777 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -0.602 4.486 0.390 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.424 5.939 0.442 1.00 0.00 H new