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 26 CYS SG : rot 32:sc= 0.746 USER MOD Set 1.2: A 54 TYR OH : rot 41:sc= 0.427 USER MOD Single : A 21 LYS NZ :NH3+ 165:sc= -0.0377 (180deg=-0.252) USER MOD Single : A 23 CYS SG : rot -32:sc= -0.0642 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 165:sc= -0.0588 (180deg=-0.334) USER MOD Single : A 35 THR OG1 : rot 67:sc= 1.22 USER MOD Single : A 36 CYS SG : rot 170:sc= 0.384 USER MOD Single : A 40 ASN : amide:sc= -0.603 K(o=-0.6,f=-4.2!) USER MOD Single : A 42 GLN : amide:sc= -0.988 K(o=-0.99,f=0) USER MOD Single : A 44 SER OG : rot 126:sc= 0.0236 USER MOD Single : A 46 LYS NZ :NH3+ -135:sc= -0.0332 (180deg=-0.282) USER MOD Single : A 47 CYS SG : rot 24:sc= -1.6 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -165:sc= -0.0566 (180deg=-0.332) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot 76:sc= 0.775 USER MOD Single : A 58 MET CE :methyl -149:sc= -0.234 (180deg=-2.04) USER MOD Single : A 59 LYS NZ :NH3+ 164:sc= -0.0665 (180deg=-0.321) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -3.978 7.556 -3.554 1.00 0.00 N ATOM 301 CA PRO A 20 -5.108 8.486 -3.625 1.00 0.00 C ATOM 302 C PRO A 20 -5.193 9.181 -4.979 1.00 0.00 C ATOM 303 O PRO A 20 -6.283 9.399 -5.510 1.00 0.00 O ATOM 304 CB PRO A 20 -4.812 9.501 -2.520 1.00 0.00 C ATOM 305 CG PRO A 20 -3.333 9.456 -2.347 1.00 0.00 C ATOM 306 CD PRO A 20 -2.923 8.039 -2.640 1.00 0.00 C ATOM 0 HA PRO A 20 -6.064 7.976 -3.502 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.147 10.500 -2.800 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.326 9.240 -1.595 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.840 10.153 -3.025 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.050 9.742 -1.334 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -1.938 7.994 -3.105 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.874 7.439 -1.731 1.00 0.00 H new ATOM 314 N LYS A 21 -4.033 9.522 -5.533 1.00 0.00 N ATOM 315 CA LYS A 21 -3.964 10.190 -6.828 1.00 0.00 C ATOM 316 C LYS A 21 -2.522 10.251 -7.349 1.00 0.00 C ATOM 317 O LYS A 21 -2.264 9.875 -8.492 1.00 0.00 O ATOM 318 CB LYS A 21 -4.563 11.595 -6.743 1.00 0.00 C ATOM 319 CG LYS A 21 -4.475 12.382 -8.044 1.00 0.00 C ATOM 320 CD LYS A 21 -5.271 11.720 -9.161 1.00 0.00 C ATOM 321 CE LYS A 21 -6.769 11.798 -8.907 1.00 0.00 C ATOM 322 NZ LYS A 21 -7.262 13.203 -8.914 1.00 0.00 N ATOM 0 H LYS A 21 -3.125 9.346 -5.103 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.551 9.604 -7.535 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.609 11.516 -6.447 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.051 12.151 -5.958 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.847 13.394 -7.883 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.431 12.471 -8.345 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.037 12.203 -10.110 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.971 10.676 -9.252 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.297 11.225 -9.669 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.999 11.338 -7.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.299 13.207 -8.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.980 13.674 -8.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.851 13.711 -9.723 1.00 0.00 H new ATOM 336 N PRO A 22 -1.557 10.725 -6.528 1.00 0.00 N ATOM 337 CA PRO A 22 -0.160 10.820 -6.939 1.00 0.00 C ATOM 338 C PRO A 22 0.616 9.532 -6.687 1.00 0.00 C ATOM 339 O PRO A 22 0.165 8.659 -5.944 1.00 0.00 O ATOM 340 CB PRO A 22 0.368 11.945 -6.059 1.00 0.00 C ATOM 341 CG PRO A 22 -0.402 11.816 -4.787 1.00 0.00 C ATOM 342 CD PRO A 22 -1.740 11.211 -5.144 1.00 0.00 C ATOM 0 HA PRO A 22 -0.054 10.999 -8.009 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.440 11.845 -5.886 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.210 12.919 -6.522 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.130 11.184 -4.076 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.532 12.789 -4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.003 10.398 -4.467 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.540 11.949 -5.083 1.00 0.00 H new ATOM 350 N CYS A 23 1.789 9.422 -7.307 1.00 0.00 N ATOM 351 CA CYS A 23 2.632 8.241 -7.155 1.00 0.00 C ATOM 352 C CYS A 23 4.006 8.472 -7.779 1.00 0.00 C ATOM 353 O CYS A 23 4.809 7.546 -7.902 1.00 0.00 O ATOM 354 CB CYS A 23 1.961 7.025 -7.800 1.00 0.00 C ATOM 355 SG CYS A 23 2.795 5.455 -7.475 1.00 0.00 S ATOM 0 H CYS A 23 2.177 10.139 -7.920 1.00 0.00 H new ATOM 0 HA CYS A 23 2.764 8.051 -6.090 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.934 6.958 -7.441 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.912 7.181 -8.878 1.00 0.00 H new ATOM 0 HG CYS A 23 4.074 5.658 -7.364 1.00 0.00 H new ATOM 361 N CYS A 24 4.275 9.717 -8.166 1.00 0.00 N ATOM 362 CA CYS A 24 5.551 10.068 -8.781 1.00 0.00 C ATOM 363 C CYS A 24 6.478 10.746 -7.778 1.00 0.00 C ATOM 364 O CYS A 24 7.520 11.287 -8.149 1.00 0.00 O ATOM 365 CB CYS A 24 5.322 10.988 -9.982 1.00 0.00 C ATOM 366 SG CYS A 24 4.300 10.263 -11.285 1.00 0.00 S ATOM 0 H CYS A 24 3.627 10.498 -8.064 1.00 0.00 H new ATOM 0 HA CYS A 24 6.027 9.147 -9.118 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.851 11.908 -9.636 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.288 11.263 -10.404 1.00 0.00 H new ATOM 0 HG CYS A 24 4.162 11.118 -12.255 1.00 0.00 H new ATOM 372 N VAL A 25 6.098 10.712 -6.504 1.00 0.00 N ATOM 373 CA VAL A 25 6.900 11.327 -5.453 1.00 0.00 C ATOM 374 C VAL A 25 7.870 10.319 -4.843 1.00 0.00 C ATOM 375 O VAL A 25 8.914 10.694 -4.305 1.00 0.00 O ATOM 376 CB VAL A 25 6.010 11.917 -4.339 1.00 0.00 C ATOM 377 CG1 VAL A 25 6.845 12.715 -3.350 1.00 0.00 C ATOM 378 CG2 VAL A 25 4.913 12.783 -4.938 1.00 0.00 C ATOM 0 H VAL A 25 5.241 10.266 -6.176 1.00 0.00 H new ATOM 0 HA VAL A 25 7.467 12.135 -5.916 1.00 0.00 H new ATOM 0 HB VAL A 25 5.542 11.093 -3.800 1.00 0.00 H new ATOM 0 HG11 VAL A 25 6.198 13.122 -2.573 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.592 12.064 -2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 25 7.344 13.532 -3.871 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.294 13.191 -4.139 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.362 13.600 -5.503 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.295 12.179 -5.603 1.00 0.00 H new ATOM 388 N CYS A 26 7.524 9.039 -4.935 1.00 0.00 N ATOM 389 CA CYS A 26 8.365 7.976 -4.394 1.00 0.00 C ATOM 390 C CYS A 26 9.240 7.367 -5.486 1.00 0.00 C ATOM 391 O CYS A 26 8.739 6.904 -6.510 1.00 0.00 O ATOM 392 CB CYS A 26 7.498 6.892 -3.752 1.00 0.00 C ATOM 393 SG CYS A 26 6.301 6.142 -4.881 1.00 0.00 S ATOM 0 H CYS A 26 6.666 8.712 -5.380 1.00 0.00 H new ATOM 0 HA CYS A 26 9.015 8.409 -3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.146 6.111 -3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.963 7.323 -2.906 1.00 0.00 H new ATOM 0 HG CYS A 26 6.791 6.126 -6.085 1.00 0.00 H new ATOM 399 N LYS A 27 10.552 7.367 -5.257 1.00 0.00 N ATOM 400 CA LYS A 27 11.498 6.815 -6.225 1.00 0.00 C ATOM 401 C LYS A 27 12.737 6.219 -5.543 1.00 0.00 C ATOM 402 O LYS A 27 13.069 5.058 -5.783 1.00 0.00 O ATOM 403 CB LYS A 27 11.925 7.883 -7.241 1.00 0.00 C ATOM 404 CG LYS A 27 10.837 8.251 -8.239 1.00 0.00 C ATOM 405 CD LYS A 27 11.341 9.246 -9.275 1.00 0.00 C ATOM 406 CE LYS A 27 12.371 8.619 -10.202 1.00 0.00 C ATOM 407 NZ LYS A 27 12.864 9.587 -11.221 1.00 0.00 N ATOM 0 H LYS A 27 10.983 7.742 -4.412 1.00 0.00 H new ATOM 0 HA LYS A 27 10.983 6.009 -6.748 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.231 8.781 -6.704 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.798 7.524 -7.786 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.483 7.350 -8.741 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.985 8.677 -7.709 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.501 9.617 -9.862 1.00 0.00 H new ATOM 0 HD3 LYS A 27 11.781 10.106 -8.770 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.212 8.251 -9.614 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.931 7.757 -10.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.564 9.121 -11.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.066 9.919 -11.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.307 10.398 -10.744 1.00 0.00 H new ATOM 421 N PRO A 28 13.445 6.988 -4.683 1.00 0.00 N ATOM 422 CA PRO A 28 14.649 6.490 -4.003 1.00 0.00 C ATOM 423 C PRO A 28 14.370 5.286 -3.109 1.00 0.00 C ATOM 424 O PRO A 28 14.987 4.231 -3.263 1.00 0.00 O ATOM 425 CB PRO A 28 15.115 7.682 -3.159 1.00 0.00 C ATOM 426 CG PRO A 28 13.916 8.555 -3.026 1.00 0.00 C ATOM 427 CD PRO A 28 13.145 8.384 -4.301 1.00 0.00 C ATOM 0 HA PRO A 28 15.392 6.142 -4.720 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.476 7.357 -2.183 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.936 8.211 -3.643 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.315 8.266 -2.164 1.00 0.00 H new ATOM 0 HG3 PRO A 28 14.204 9.596 -2.879 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.077 8.541 -4.151 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.467 9.090 -5.066 1.00 0.00 H new ATOM 435 N GLU A 29 13.436 5.445 -2.176 1.00 0.00 N ATOM 436 CA GLU A 29 13.083 4.367 -1.259 1.00 0.00 C ATOM 437 C GLU A 29 12.518 3.170 -2.016 1.00 0.00 C ATOM 438 O GLU A 29 12.731 2.021 -1.627 1.00 0.00 O ATOM 439 CB GLU A 29 12.076 4.860 -0.217 1.00 0.00 C ATOM 440 CG GLU A 29 12.656 5.876 0.753 1.00 0.00 C ATOM 441 CD GLU A 29 11.697 6.229 1.872 1.00 0.00 C ATOM 442 OE1 GLU A 29 11.609 5.452 2.845 1.00 0.00 O ATOM 443 OE2 GLU A 29 11.033 7.282 1.775 1.00 0.00 O ATOM 0 H GLU A 29 12.911 6.308 -2.035 1.00 0.00 H new ATOM 0 HA GLU A 29 13.991 4.048 -0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.223 5.305 -0.730 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.700 4.006 0.346 1.00 0.00 H new ATOM 0 HG2 GLU A 29 13.577 5.480 1.181 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.922 6.782 0.208 1.00 0.00 H new ATOM 450 N LYS A 30 11.801 3.447 -3.100 1.00 0.00 N ATOM 451 CA LYS A 30 11.212 2.392 -3.916 1.00 0.00 C ATOM 452 C LYS A 30 12.305 1.566 -4.584 1.00 0.00 C ATOM 453 O LYS A 30 12.192 0.346 -4.708 1.00 0.00 O ATOM 454 CB LYS A 30 10.284 2.992 -4.975 1.00 0.00 C ATOM 455 CG LYS A 30 9.556 1.949 -5.808 1.00 0.00 C ATOM 456 CD LYS A 30 8.637 2.595 -6.832 1.00 0.00 C ATOM 457 CE LYS A 30 7.866 1.552 -7.626 1.00 0.00 C ATOM 458 NZ LYS A 30 7.019 0.698 -6.748 1.00 0.00 N ATOM 0 H LYS A 30 11.614 4.393 -3.434 1.00 0.00 H new ATOM 0 HA LYS A 30 10.627 1.740 -3.268 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.549 3.629 -4.483 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.868 3.631 -5.637 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.283 1.317 -6.318 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.974 1.301 -5.153 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.937 3.259 -6.326 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.225 3.211 -7.513 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.237 2.050 -8.364 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.567 0.924 -8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.328 0.181 -7.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.621 0.020 -6.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.516 1.297 -6.063 1.00 0.00 H new ATOM 472 N GLU A 31 13.366 2.244 -5.012 1.00 0.00 N ATOM 473 CA GLU A 31 14.487 1.584 -5.665 1.00 0.00 C ATOM 474 C GLU A 31 15.242 0.702 -4.678 1.00 0.00 C ATOM 475 O GLU A 31 15.628 -0.421 -5.003 1.00 0.00 O ATOM 476 CB GLU A 31 15.436 2.622 -6.267 1.00 0.00 C ATOM 477 CG GLU A 31 16.636 2.014 -6.973 1.00 0.00 C ATOM 478 CD GLU A 31 17.603 3.063 -7.488 1.00 0.00 C ATOM 479 OE1 GLU A 31 18.519 3.448 -6.731 1.00 0.00 O ATOM 480 OE2 GLU A 31 17.443 3.499 -8.647 1.00 0.00 O ATOM 0 H GLU A 31 13.471 3.254 -4.917 1.00 0.00 H new ATOM 0 HA GLU A 31 14.094 0.955 -6.464 1.00 0.00 H new ATOM 0 HB2 GLU A 31 14.883 3.240 -6.975 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.788 3.283 -5.475 1.00 0.00 H new ATOM 0 HG2 GLU A 31 17.159 1.349 -6.285 1.00 0.00 H new ATOM 0 HG3 GLU A 31 16.291 1.403 -7.807 1.00 0.00 H new ATOM 487 N GLU A 32 15.453 1.219 -3.471 1.00 0.00 N ATOM 488 CA GLU A 32 16.164 0.479 -2.435 1.00 0.00 C ATOM 489 C GLU A 32 15.424 -0.807 -2.077 1.00 0.00 C ATOM 490 O GLU A 32 16.034 -1.869 -1.945 1.00 0.00 O ATOM 491 CB GLU A 32 16.336 1.347 -1.186 1.00 0.00 C ATOM 492 CG GLU A 32 17.206 2.573 -1.412 1.00 0.00 C ATOM 493 CD GLU A 32 18.620 2.217 -1.827 1.00 0.00 C ATOM 494 OE1 GLU A 32 19.476 2.043 -0.932 1.00 0.00 O ATOM 495 OE2 GLU A 32 18.874 2.111 -3.044 1.00 0.00 O ATOM 0 H GLU A 32 15.141 2.148 -3.187 1.00 0.00 H new ATOM 0 HA GLU A 32 17.147 0.214 -2.824 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.354 1.668 -0.839 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.774 0.743 -0.391 1.00 0.00 H new ATOM 0 HG2 GLU A 32 16.753 3.199 -2.181 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.238 3.165 -0.497 1.00 0.00 H new ATOM 502 N ARG A 33 14.108 -0.702 -1.923 1.00 0.00 N ATOM 503 CA ARG A 33 13.284 -1.856 -1.578 1.00 0.00 C ATOM 504 C ARG A 33 13.334 -2.916 -2.676 1.00 0.00 C ATOM 505 O ARG A 33 13.581 -4.090 -2.404 1.00 0.00 O ATOM 506 CB ARG A 33 11.837 -1.421 -1.338 1.00 0.00 C ATOM 507 CG ARG A 33 10.910 -2.566 -0.965 1.00 0.00 C ATOM 508 CD ARG A 33 9.490 -2.080 -0.727 1.00 0.00 C ATOM 509 NE ARG A 33 8.930 -1.432 -1.909 1.00 0.00 N ATOM 510 CZ ARG A 33 7.784 -0.759 -1.907 1.00 0.00 C ATOM 511 NH1 ARG A 33 7.078 -0.647 -0.789 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.340 -0.199 -3.024 1.00 0.00 N ATOM 0 H ARG A 33 13.589 0.169 -2.031 1.00 0.00 H new ATOM 0 HA ARG A 33 13.683 -2.293 -0.663 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.818 -0.676 -0.543 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.458 -0.937 -2.238 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.912 -3.311 -1.761 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.282 -3.059 -0.067 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.861 -2.923 -0.443 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.481 -1.380 0.109 1.00 0.00 H new ATOM 0 HE ARG A 33 9.447 -1.499 -2.786 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.415 -1.078 0.072 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.199 -0.130 -0.791 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.878 -0.284 -3.886 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.460 0.317 -3.021 1.00 0.00 H new ATOM 526 N ASP A 34 13.096 -2.493 -3.916 1.00 0.00 N ATOM 527 CA ASP A 34 13.113 -3.409 -5.052 1.00 0.00 C ATOM 528 C ASP A 34 14.462 -4.111 -5.168 1.00 0.00 C ATOM 529 O ASP A 34 14.526 -5.315 -5.422 1.00 0.00 O ATOM 530 CB ASP A 34 12.800 -2.657 -6.347 1.00 0.00 C ATOM 531 CG ASP A 34 12.691 -3.586 -7.541 1.00 0.00 C ATOM 532 OD1 ASP A 34 11.577 -4.086 -7.804 1.00 0.00 O ATOM 533 OD2 ASP A 34 13.718 -3.813 -8.213 1.00 0.00 O ATOM 0 H ASP A 34 12.890 -1.524 -4.158 1.00 0.00 H new ATOM 0 HA ASP A 34 12.346 -4.165 -4.887 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.865 -2.109 -6.229 1.00 0.00 H new ATOM 0 HB3 ASP A 34 13.580 -1.919 -6.534 1.00 0.00 H new ATOM 538 N THR A 35 15.536 -3.352 -4.981 1.00 0.00 N ATOM 539 CA THR A 35 16.885 -3.902 -5.064 1.00 0.00 C ATOM 540 C THR A 35 17.110 -4.957 -3.988 1.00 0.00 C ATOM 541 O THR A 35 17.747 -5.982 -4.233 1.00 0.00 O ATOM 542 CB THR A 35 17.952 -2.799 -4.920 1.00 0.00 C ATOM 543 OG1 THR A 35 17.769 -1.805 -5.935 1.00 0.00 O ATOM 544 CG2 THR A 35 19.355 -3.381 -5.025 1.00 0.00 C ATOM 0 H THR A 35 15.499 -2.355 -4.771 1.00 0.00 H new ATOM 0 HA THR A 35 16.982 -4.361 -6.048 1.00 0.00 H new ATOM 0 HB THR A 35 17.837 -2.343 -3.937 1.00 0.00 H new ATOM 0 HG1 THR A 35 16.927 -1.329 -5.779 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.089 -2.582 -4.920 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.504 -4.117 -4.235 1.00 0.00 H new ATOM 0 HG23 THR A 35 19.478 -3.862 -5.996 1.00 0.00 H new ATOM 552 N CYS A 36 16.584 -4.701 -2.794 1.00 0.00 N ATOM 553 CA CYS A 36 16.727 -5.631 -1.680 1.00 0.00 C ATOM 554 C CYS A 36 16.012 -6.946 -1.975 1.00 0.00 C ATOM 555 O CYS A 36 16.526 -8.024 -1.675 1.00 0.00 O ATOM 556 CB CYS A 36 16.176 -5.014 -0.394 1.00 0.00 C ATOM 557 SG CYS A 36 16.334 -6.076 1.060 1.00 0.00 S ATOM 0 H CYS A 36 16.055 -3.857 -2.574 1.00 0.00 H new ATOM 0 HA CYS A 36 17.789 -5.836 -1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.695 -4.075 -0.203 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.123 -4.772 -0.542 1.00 0.00 H new ATOM 0 HG CYS A 36 16.033 -5.398 2.127 1.00 0.00 H new ATOM 563 N ILE A 37 14.824 -6.851 -2.564 1.00 0.00 N ATOM 564 CA ILE A 37 14.039 -8.033 -2.901 1.00 0.00 C ATOM 565 C ILE A 37 14.625 -8.749 -4.116 1.00 0.00 C ATOM 566 O ILE A 37 14.420 -9.947 -4.303 1.00 0.00 O ATOM 567 CB ILE A 37 12.567 -7.667 -3.180 1.00 0.00 C ATOM 568 CG1 ILE A 37 11.967 -6.938 -1.975 1.00 0.00 C ATOM 569 CG2 ILE A 37 11.758 -8.916 -3.507 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.561 -6.425 -2.211 1.00 0.00 C ATOM 0 H ILE A 37 14.384 -5.967 -2.818 1.00 0.00 H new ATOM 0 HA ILE A 37 14.076 -8.701 -2.041 1.00 0.00 H new ATOM 0 HB ILE A 37 12.531 -7.002 -4.043 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.959 -7.614 -1.120 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.611 -6.099 -1.712 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.722 -8.638 -3.701 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.176 -9.399 -4.390 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.797 -9.606 -2.664 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.202 -5.920 -1.314 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.565 -5.723 -3.045 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.903 -7.262 -2.444 1.00 0.00 H new ATOM 582 N LEU A 38 15.360 -8.007 -4.936 1.00 0.00 N ATOM 583 CA LEU A 38 15.976 -8.573 -6.131 1.00 0.00 C ATOM 584 C LEU A 38 17.158 -9.461 -5.752 1.00 0.00 C ATOM 585 O LEU A 38 17.286 -10.585 -6.239 1.00 0.00 O ATOM 586 CB LEU A 38 16.435 -7.450 -7.072 1.00 0.00 C ATOM 587 CG LEU A 38 16.629 -7.843 -8.546 1.00 0.00 C ATOM 588 CD1 LEU A 38 17.827 -8.767 -8.714 1.00 0.00 C ATOM 589 CD2 LEU A 38 15.371 -8.496 -9.099 1.00 0.00 C ATOM 0 H LEU A 38 15.544 -7.014 -4.796 1.00 0.00 H new ATOM 0 HA LEU A 38 15.236 -9.184 -6.648 1.00 0.00 H new ATOM 0 HB2 LEU A 38 15.705 -6.642 -7.025 1.00 0.00 H new ATOM 0 HB3 LEU A 38 17.377 -7.050 -6.696 1.00 0.00 H new ATOM 0 HG LEU A 38 16.823 -6.932 -9.112 1.00 0.00 H new ATOM 0 HD11 LEU A 38 17.940 -9.029 -9.766 1.00 0.00 H new ATOM 0 HD12 LEU A 38 18.728 -8.261 -8.367 1.00 0.00 H new ATOM 0 HD13 LEU A 38 17.672 -9.674 -8.129 1.00 0.00 H new ATOM 0 HD21 LEU A 38 15.530 -8.766 -10.143 1.00 0.00 H new ATOM 0 HD22 LEU A 38 15.143 -9.393 -8.523 1.00 0.00 H new ATOM 0 HD23 LEU A 38 14.537 -7.798 -9.028 1.00 0.00 H new ATOM 601 N PHE A 39 18.016 -8.951 -4.874 1.00 0.00 N ATOM 602 CA PHE A 39 19.189 -9.682 -4.429 1.00 0.00 C ATOM 603 C PHE A 39 18.839 -10.701 -3.348 1.00 0.00 C ATOM 604 O PHE A 39 19.079 -11.897 -3.510 1.00 0.00 O ATOM 605 CB PHE A 39 20.231 -8.701 -3.899 1.00 0.00 C ATOM 606 CG PHE A 39 21.225 -8.259 -4.935 1.00 0.00 C ATOM 607 CD1 PHE A 39 20.935 -7.205 -5.785 1.00 0.00 C ATOM 608 CD2 PHE A 39 22.448 -8.899 -5.058 1.00 0.00 C ATOM 609 CE1 PHE A 39 21.847 -6.797 -6.740 1.00 0.00 C ATOM 610 CE2 PHE A 39 23.364 -8.495 -6.010 1.00 0.00 C ATOM 611 CZ PHE A 39 23.063 -7.442 -6.852 1.00 0.00 C ATOM 0 H PHE A 39 17.916 -8.026 -4.456 1.00 0.00 H new ATOM 0 HA PHE A 39 19.593 -10.227 -5.282 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.722 -7.824 -3.499 1.00 0.00 H new ATOM 0 HB3 PHE A 39 20.765 -9.165 -3.070 1.00 0.00 H new ATOM 0 HD1 PHE A 39 19.986 -6.696 -5.701 1.00 0.00 H new ATOM 0 HD2 PHE A 39 22.688 -9.723 -4.402 1.00 0.00 H new ATOM 0 HE1 PHE A 39 21.609 -5.974 -7.398 1.00 0.00 H new ATOM 0 HE2 PHE A 39 24.314 -9.002 -6.096 1.00 0.00 H new ATOM 0 HZ PHE A 39 23.778 -7.124 -7.597 1.00 0.00 H new ATOM 621 N ASN A 40 18.270 -10.220 -2.247 1.00 0.00 N ATOM 622 CA ASN A 40 17.898 -11.090 -1.137 1.00 0.00 C ATOM 623 C ASN A 40 16.649 -11.902 -1.464 1.00 0.00 C ATOM 624 O ASN A 40 16.699 -13.130 -1.539 1.00 0.00 O ATOM 625 CB ASN A 40 17.666 -10.266 0.132 1.00 0.00 C ATOM 626 CG ASN A 40 18.883 -9.449 0.528 1.00 0.00 C ATOM 627 OD1 ASN A 40 19.670 -9.031 -0.321 1.00 0.00 O ATOM 628 ND2 ASN A 40 19.042 -9.218 1.826 1.00 0.00 N ATOM 0 H ASN A 40 18.057 -9.233 -2.100 1.00 0.00 H new ATOM 0 HA ASN A 40 18.722 -11.784 -0.968 1.00 0.00 H new ATOM 0 HB2 ASN A 40 16.819 -9.598 -0.023 1.00 0.00 H new ATOM 0 HB3 ASN A 40 17.399 -10.934 0.951 1.00 0.00 H new ATOM 0 HD21 ASN A 40 19.841 -8.675 2.153 1.00 0.00 H new ATOM 0 HD22 ASN A 40 18.365 -9.584 2.496 1.00 0.00 H new ATOM 635 N GLY A 41 15.530 -11.211 -1.657 1.00 0.00 N ATOM 636 CA GLY A 41 14.285 -11.889 -1.969 1.00 0.00 C ATOM 637 C GLY A 41 13.252 -11.743 -0.870 1.00 0.00 C ATOM 638 O GLY A 41 13.600 -11.565 0.297 1.00 0.00 O ATOM 0 H GLY A 41 15.463 -10.195 -1.603 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.880 -11.489 -2.899 1.00 0.00 H new ATOM 0 HA3 GLY A 41 14.484 -12.947 -2.138 1.00 0.00 H new ATOM 642 N GLN A 42 11.979 -11.818 -1.243 1.00 0.00 N ATOM 643 CA GLN A 42 10.890 -11.693 -0.283 1.00 0.00 C ATOM 644 C GLN A 42 10.697 -12.991 0.497 1.00 0.00 C ATOM 645 O GLN A 42 9.787 -13.106 1.316 1.00 0.00 O ATOM 646 CB GLN A 42 9.590 -11.313 -0.998 1.00 0.00 C ATOM 647 CG GLN A 42 9.196 -12.278 -2.104 1.00 0.00 C ATOM 648 CD GLN A 42 7.888 -11.901 -2.777 1.00 0.00 C ATOM 649 OE1 GLN A 42 7.149 -12.767 -3.246 1.00 0.00 O ATOM 650 NE2 GLN A 42 7.596 -10.606 -2.830 1.00 0.00 N ATOM 0 H GLN A 42 11.676 -11.965 -2.206 1.00 0.00 H new ATOM 0 HA GLN A 42 11.151 -10.904 0.422 1.00 0.00 H new ATOM 0 HB2 GLN A 42 8.784 -11.265 -0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 42 9.697 -10.314 -1.421 1.00 0.00 H new ATOM 0 HG2 GLN A 42 9.988 -12.309 -2.852 1.00 0.00 H new ATOM 0 HG3 GLN A 42 9.110 -13.282 -1.690 1.00 0.00 H new ATOM 0 HE21 GLN A 42 8.237 -9.922 -2.429 1.00 0.00 H new ATOM 0 HE22 GLN A 42 6.731 -10.296 -3.272 1.00 0.00 H new ATOM 659 N ASP A 43 11.564 -13.966 0.235 1.00 0.00 N ATOM 660 CA ASP A 43 11.494 -15.257 0.911 1.00 0.00 C ATOM 661 C ASP A 43 12.566 -15.368 1.990 1.00 0.00 C ATOM 662 O ASP A 43 12.678 -16.392 2.664 1.00 0.00 O ATOM 663 CB ASP A 43 11.658 -16.392 -0.101 1.00 0.00 C ATOM 664 CG ASP A 43 12.958 -16.291 -0.874 1.00 0.00 C ATOM 665 OD1 ASP A 43 13.975 -16.840 -0.400 1.00 0.00 O ATOM 666 OD2 ASP A 43 12.960 -15.661 -1.952 1.00 0.00 O ATOM 0 H ASP A 43 12.323 -13.886 -0.441 1.00 0.00 H new ATOM 0 HA ASP A 43 10.516 -15.337 1.387 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.621 -17.349 0.420 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.821 -16.377 -0.799 1.00 0.00 H new ATOM 671 N SER A 44 13.352 -14.307 2.147 1.00 0.00 N ATOM 672 CA SER A 44 14.420 -14.286 3.141 1.00 0.00 C ATOM 673 C SER A 44 13.967 -13.582 4.418 1.00 0.00 C ATOM 674 O SER A 44 13.755 -14.219 5.449 1.00 0.00 O ATOM 675 CB SER A 44 15.657 -13.589 2.574 1.00 0.00 C ATOM 676 OG SER A 44 16.116 -14.237 1.402 1.00 0.00 O ATOM 0 H SER A 44 13.269 -13.451 1.599 1.00 0.00 H new ATOM 0 HA SER A 44 14.671 -15.318 3.388 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.421 -12.549 2.349 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.449 -13.581 3.323 1.00 0.00 H new ATOM 0 HG SER A 44 16.181 -13.586 0.672 1.00 0.00 H new ATOM 682 N GLU A 45 13.825 -12.262 4.339 1.00 0.00 N ATOM 683 CA GLU A 45 13.397 -11.466 5.482 1.00 0.00 C ATOM 684 C GLU A 45 12.030 -10.843 5.223 1.00 0.00 C ATOM 685 O GLU A 45 11.558 -10.012 6.000 1.00 0.00 O ATOM 686 CB GLU A 45 14.424 -10.369 5.776 1.00 0.00 C ATOM 687 CG GLU A 45 15.802 -10.904 6.129 1.00 0.00 C ATOM 688 CD GLU A 45 15.819 -11.645 7.451 1.00 0.00 C ATOM 689 OE1 GLU A 45 15.473 -12.846 7.464 1.00 0.00 O ATOM 690 OE2 GLU A 45 16.176 -11.025 8.474 1.00 0.00 O ATOM 0 H GLU A 45 14.001 -11.721 3.492 1.00 0.00 H new ATOM 0 HA GLU A 45 13.320 -12.124 6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.508 -9.719 4.905 1.00 0.00 H new ATOM 0 HB3 GLU A 45 14.060 -9.754 6.599 1.00 0.00 H new ATOM 0 HG2 GLU A 45 16.142 -11.572 5.338 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.509 -10.076 6.172 1.00 0.00 H new ATOM 697 N LYS A 46 11.407 -11.248 4.116 1.00 0.00 N ATOM 698 CA LYS A 46 10.089 -10.746 3.728 1.00 0.00 C ATOM 699 C LYS A 46 10.139 -9.264 3.356 1.00 0.00 C ATOM 700 O LYS A 46 9.157 -8.712 2.860 1.00 0.00 O ATOM 701 CB LYS A 46 9.065 -10.971 4.844 1.00 0.00 C ATOM 702 CG LYS A 46 8.669 -12.429 5.034 1.00 0.00 C ATOM 703 CD LYS A 46 9.781 -13.237 5.686 1.00 0.00 C ATOM 704 CE LYS A 46 9.358 -14.679 5.921 1.00 0.00 C ATOM 705 NZ LYS A 46 8.165 -14.771 6.807 1.00 0.00 N ATOM 0 H LYS A 46 11.799 -11.930 3.466 1.00 0.00 H new ATOM 0 HA LYS A 46 9.778 -11.308 2.847 1.00 0.00 H new ATOM 0 HB2 LYS A 46 9.473 -10.591 5.780 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.171 -10.387 4.626 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.771 -12.484 5.649 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.421 -12.867 4.067 1.00 0.00 H new ATOM 0 HD2 LYS A 46 10.667 -13.215 5.052 1.00 0.00 H new ATOM 0 HD3 LYS A 46 10.057 -12.778 6.636 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.137 -15.153 4.965 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.185 -15.232 6.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.317 -15.515 7.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.017 -13.860 7.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.326 -15.003 6.237 1.00 0.00 H new ATOM 719 N CYS A 47 11.285 -8.627 3.594 1.00 0.00 N ATOM 720 CA CYS A 47 11.459 -7.210 3.278 1.00 0.00 C ATOM 721 C CYS A 47 10.355 -6.366 3.913 1.00 0.00 C ATOM 722 O CYS A 47 10.097 -5.241 3.484 1.00 0.00 O ATOM 723 CB CYS A 47 11.470 -7.010 1.760 1.00 0.00 C ATOM 724 SG CYS A 47 11.942 -5.346 1.231 1.00 0.00 S ATOM 0 H CYS A 47 12.107 -9.070 4.005 1.00 0.00 H new ATOM 0 HA CYS A 47 12.414 -6.883 3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 47 12.159 -7.729 1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.478 -7.235 1.369 1.00 0.00 H new ATOM 0 HG CYS A 47 12.653 -4.780 2.161 1.00 0.00 H new ATOM 730 N LYS A 48 9.711 -6.913 4.939 1.00 0.00 N ATOM 731 CA LYS A 48 8.632 -6.213 5.628 1.00 0.00 C ATOM 732 C LYS A 48 9.134 -4.929 6.281 1.00 0.00 C ATOM 733 O LYS A 48 8.392 -3.955 6.405 1.00 0.00 O ATOM 734 CB LYS A 48 7.998 -7.121 6.682 1.00 0.00 C ATOM 735 CG LYS A 48 8.985 -7.636 7.718 1.00 0.00 C ATOM 736 CD LYS A 48 8.314 -8.565 8.719 1.00 0.00 C ATOM 737 CE LYS A 48 7.271 -7.835 9.553 1.00 0.00 C ATOM 738 NZ LYS A 48 6.618 -8.735 10.542 1.00 0.00 N ATOM 0 H LYS A 48 9.918 -7.840 5.312 1.00 0.00 H new ATOM 0 HA LYS A 48 7.880 -5.946 4.886 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.204 -6.574 7.190 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.531 -7.971 6.184 1.00 0.00 H new ATOM 0 HG2 LYS A 48 9.796 -8.165 7.217 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.432 -6.793 8.246 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.842 -9.392 8.188 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.068 -8.997 9.377 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.743 -7.003 10.076 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.514 -7.409 8.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.915 -8.198 11.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.146 -9.515 10.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.336 -9.121 11.187 1.00 0.00 H new ATOM 752 N GLU A 49 10.397 -4.933 6.698 1.00 0.00 N ATOM 753 CA GLU A 49 10.995 -3.770 7.335 1.00 0.00 C ATOM 754 C GLU A 49 10.936 -2.556 6.414 1.00 0.00 C ATOM 755 O GLU A 49 10.551 -1.466 6.833 1.00 0.00 O ATOM 756 CB GLU A 49 12.444 -4.069 7.720 1.00 0.00 C ATOM 757 CG GLU A 49 12.587 -5.198 8.727 1.00 0.00 C ATOM 758 CD GLU A 49 11.875 -4.908 10.034 1.00 0.00 C ATOM 759 OE1 GLU A 49 12.459 -4.209 10.887 1.00 0.00 O ATOM 760 OE2 GLU A 49 10.731 -5.381 10.204 1.00 0.00 O ATOM 0 H GLU A 49 11.025 -5.731 6.605 1.00 0.00 H new ATOM 0 HA GLU A 49 10.427 -3.543 8.237 1.00 0.00 H new ATOM 0 HB2 GLU A 49 13.005 -4.323 6.820 1.00 0.00 H new ATOM 0 HB3 GLU A 49 12.895 -3.166 8.133 1.00 0.00 H new ATOM 0 HG2 GLU A 49 12.188 -6.116 8.296 1.00 0.00 H new ATOM 0 HG3 GLU A 49 13.645 -5.372 8.925 1.00 0.00 H new ATOM 767 N PHE A 50 11.315 -2.754 5.156 1.00 0.00 N ATOM 768 CA PHE A 50 11.301 -1.674 4.175 1.00 0.00 C ATOM 769 C PHE A 50 9.877 -1.203 3.902 1.00 0.00 C ATOM 770 O PHE A 50 9.645 -0.025 3.628 1.00 0.00 O ATOM 771 CB PHE A 50 11.958 -2.127 2.870 1.00 0.00 C ATOM 772 CG PHE A 50 13.453 -2.249 2.958 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.039 -3.404 3.452 1.00 0.00 C ATOM 774 CD2 PHE A 50 14.270 -1.210 2.547 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.414 -3.519 3.533 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.646 -1.319 2.625 1.00 0.00 C ATOM 777 CZ PHE A 50 16.219 -2.474 3.119 1.00 0.00 C ATOM 0 H PHE A 50 11.635 -3.651 4.792 1.00 0.00 H new ATOM 0 HA PHE A 50 11.869 -0.840 4.588 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.540 -3.091 2.578 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.706 -1.418 2.081 1.00 0.00 H new ATOM 0 HD1 PHE A 50 13.414 -4.223 3.777 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.827 -0.304 2.161 1.00 0.00 H new ATOM 0 HE1 PHE A 50 15.859 -4.424 3.919 1.00 0.00 H new ATOM 0 HE2 PHE A 50 16.272 -0.501 2.300 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.294 -2.561 3.182 1.00 0.00 H new ATOM 787 N ILE A 51 8.925 -2.129 3.976 1.00 0.00 N ATOM 788 CA ILE A 51 7.524 -1.806 3.733 1.00 0.00 C ATOM 789 C ILE A 51 6.993 -0.818 4.769 1.00 0.00 C ATOM 790 O ILE A 51 6.483 0.245 4.418 1.00 0.00 O ATOM 791 CB ILE A 51 6.643 -3.072 3.748 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.133 -4.069 2.693 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.183 -2.706 3.507 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.368 -5.377 2.686 1.00 0.00 C ATOM 0 H ILE A 51 9.099 -3.108 4.202 1.00 0.00 H new ATOM 0 HA ILE A 51 7.476 -1.349 2.745 1.00 0.00 H new ATOM 0 HB ILE A 51 6.719 -3.542 4.729 1.00 0.00 H new ATOM 0 HG12 ILE A 51 7.056 -3.609 1.708 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.189 -4.277 2.866 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.574 -3.610 3.520 1.00 0.00 H new ATOM 0 HG22 ILE A 51 4.844 -2.028 4.290 1.00 0.00 H new ATOM 0 HG23 ILE A 51 5.086 -2.218 2.537 1.00 0.00 H new ATOM 0 HD11 ILE A 51 6.772 -6.031 1.913 1.00 0.00 H new ATOM 0 HD12 ILE A 51 6.465 -5.861 3.658 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.315 -5.182 2.482 1.00 0.00 H new ATOM 806 N GLU A 52 7.116 -1.175 6.044 1.00 0.00 N ATOM 807 CA GLU A 52 6.641 -0.322 7.129 1.00 0.00 C ATOM 808 C GLU A 52 7.407 0.997 7.175 1.00 0.00 C ATOM 809 O GLU A 52 6.815 2.051 7.398 1.00 0.00 O ATOM 810 CB GLU A 52 6.759 -1.050 8.471 1.00 0.00 C ATOM 811 CG GLU A 52 8.162 -1.553 8.772 1.00 0.00 C ATOM 812 CD GLU A 52 8.221 -2.395 10.031 1.00 0.00 C ATOM 813 OE1 GLU A 52 8.276 -1.812 11.133 1.00 0.00 O ATOM 814 OE2 GLU A 52 8.211 -3.639 9.914 1.00 0.00 O ATOM 0 H GLU A 52 7.541 -2.050 6.352 1.00 0.00 H new ATOM 0 HA GLU A 52 5.592 -0.095 6.940 1.00 0.00 H new ATOM 0 HB2 GLU A 52 6.445 -0.377 9.268 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.070 -1.895 8.478 1.00 0.00 H new ATOM 0 HG2 GLU A 52 8.522 -2.142 7.928 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.835 -0.702 8.877 1.00 0.00 H new ATOM 821 N LYS A 53 8.722 0.942 6.972 1.00 0.00 N ATOM 822 CA LYS A 53 9.537 2.154 6.985 1.00 0.00 C ATOM 823 C LYS A 53 9.045 3.124 5.917 1.00 0.00 C ATOM 824 O LYS A 53 8.686 4.263 6.214 1.00 0.00 O ATOM 825 CB LYS A 53 11.012 1.817 6.751 1.00 0.00 C ATOM 826 CG LYS A 53 11.674 1.128 7.934 1.00 0.00 C ATOM 827 CD LYS A 53 13.136 0.816 7.655 1.00 0.00 C ATOM 828 CE LYS A 53 13.806 0.161 8.853 1.00 0.00 C ATOM 829 NZ LYS A 53 13.754 1.029 10.062 1.00 0.00 N ATOM 0 H LYS A 53 9.241 0.081 6.798 1.00 0.00 H new ATOM 0 HA LYS A 53 9.443 2.624 7.964 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.095 1.175 5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.555 2.735 6.526 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.599 1.765 8.815 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.142 0.205 8.162 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.209 0.156 6.790 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.663 1.736 7.400 1.00 0.00 H new ATOM 0 HE2 LYS A 53 13.317 -0.790 9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 53 14.845 -0.062 8.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.426 0.675 10.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 14.007 2.003 9.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.792 1.015 10.458 1.00 0.00 H new ATOM 843 N TYR A 54 9.028 2.658 4.673 1.00 0.00 N ATOM 844 CA TYR A 54 8.562 3.462 3.550 1.00 0.00 C ATOM 845 C TYR A 54 7.143 3.958 3.814 1.00 0.00 C ATOM 846 O TYR A 54 6.787 5.086 3.469 1.00 0.00 O ATOM 847 CB TYR A 54 8.612 2.622 2.268 1.00 0.00 C ATOM 848 CG TYR A 54 7.862 3.214 1.094 1.00 0.00 C ATOM 849 CD1 TYR A 54 8.486 4.085 0.212 1.00 0.00 C ATOM 850 CD2 TYR A 54 6.531 2.885 0.860 1.00 0.00 C ATOM 851 CE1 TYR A 54 7.806 4.615 -0.869 1.00 0.00 C ATOM 852 CE2 TYR A 54 5.844 3.412 -0.216 1.00 0.00 C ATOM 853 CZ TYR A 54 6.486 4.275 -1.078 1.00 0.00 C ATOM 854 OH TYR A 54 5.806 4.800 -2.153 1.00 0.00 O ATOM 0 H TYR A 54 9.334 1.720 4.416 1.00 0.00 H new ATOM 0 HA TYR A 54 9.210 4.330 3.430 1.00 0.00 H new ATOM 0 HB2 TYR A 54 9.654 2.482 1.982 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.204 1.634 2.481 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.520 4.353 0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 54 6.026 2.206 1.531 1.00 0.00 H new ATOM 0 HE1 TYR A 54 8.306 5.292 -1.546 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.810 3.149 -0.381 1.00 0.00 H new ATOM 0 HH TYR A 54 6.391 4.804 -2.939 1.00 0.00 H new ATOM 864 N LYS A 55 6.348 3.101 4.442 1.00 0.00 N ATOM 865 CA LYS A 55 4.966 3.419 4.770 1.00 0.00 C ATOM 866 C LYS A 55 4.882 4.622 5.710 1.00 0.00 C ATOM 867 O LYS A 55 4.233 5.621 5.401 1.00 0.00 O ATOM 868 CB LYS A 55 4.304 2.198 5.414 1.00 0.00 C ATOM 869 CG LYS A 55 3.555 1.319 4.425 1.00 0.00 C ATOM 870 CD LYS A 55 2.869 0.155 5.123 1.00 0.00 C ATOM 871 CE LYS A 55 2.202 -0.776 4.123 1.00 0.00 C ATOM 872 NZ LYS A 55 1.490 -1.897 4.798 1.00 0.00 N ATOM 0 H LYS A 55 6.642 2.170 4.737 1.00 0.00 H new ATOM 0 HA LYS A 55 4.442 3.679 3.851 1.00 0.00 H new ATOM 0 HB2 LYS A 55 5.068 1.601 5.912 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.611 2.535 6.185 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.812 1.916 3.896 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.250 0.938 3.677 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.600 -0.402 5.709 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.124 0.536 5.821 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.495 -0.210 3.516 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.954 -1.179 3.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.049 -2.509 4.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.168 -2.452 5.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.755 -1.513 5.426 1.00 0.00 H new ATOM 886 N GLU A 56 5.549 4.519 6.854 1.00 0.00 N ATOM 887 CA GLU A 56 5.550 5.588 7.846 1.00 0.00 C ATOM 888 C GLU A 56 6.241 6.841 7.312 1.00 0.00 C ATOM 889 O GLU A 56 6.000 7.946 7.797 1.00 0.00 O ATOM 890 CB GLU A 56 6.244 5.115 9.127 1.00 0.00 C ATOM 891 CG GLU A 56 6.205 6.132 10.258 1.00 0.00 C ATOM 892 CD GLU A 56 4.792 6.467 10.696 1.00 0.00 C ATOM 893 OE1 GLU A 56 4.200 7.405 10.122 1.00 0.00 O ATOM 894 OE2 GLU A 56 4.278 5.790 11.611 1.00 0.00 O ATOM 0 H GLU A 56 6.099 3.702 7.118 1.00 0.00 H new ATOM 0 HA GLU A 56 4.513 5.842 8.068 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.773 4.192 9.465 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.283 4.878 8.900 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.762 5.743 11.110 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.708 7.045 9.938 1.00 0.00 H new ATOM 901 N CYS A 57 7.093 6.664 6.306 1.00 0.00 N ATOM 902 CA CYS A 57 7.818 7.787 5.719 1.00 0.00 C ATOM 903 C CYS A 57 6.977 8.494 4.662 1.00 0.00 C ATOM 904 O CYS A 57 7.182 9.676 4.385 1.00 0.00 O ATOM 905 CB CYS A 57 9.135 7.311 5.100 1.00 0.00 C ATOM 906 SG CYS A 57 10.331 6.675 6.296 1.00 0.00 S ATOM 0 H CYS A 57 7.298 5.759 5.882 1.00 0.00 H new ATOM 0 HA CYS A 57 8.034 8.496 6.519 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.919 6.531 4.370 1.00 0.00 H new ATOM 0 HB3 CYS A 57 9.588 8.140 4.556 1.00 0.00 H new ATOM 0 HG CYS A 57 9.970 5.487 6.680 1.00 0.00 H new ATOM 912 N MET A 58 6.032 7.768 4.072 1.00 0.00 N ATOM 913 CA MET A 58 5.173 8.337 3.041 1.00 0.00 C ATOM 914 C MET A 58 3.804 8.714 3.598 1.00 0.00 C ATOM 915 O MET A 58 3.452 9.892 3.648 1.00 0.00 O ATOM 916 CB MET A 58 5.020 7.352 1.884 1.00 0.00 C ATOM 917 CG MET A 58 6.325 7.075 1.159 1.00 0.00 C ATOM 918 SD MET A 58 7.082 8.577 0.505 1.00 0.00 S ATOM 919 CE MET A 58 8.583 7.917 -0.215 1.00 0.00 C ATOM 0 H MET A 58 5.843 6.790 4.289 1.00 0.00 H new ATOM 0 HA MET A 58 5.646 9.249 2.677 1.00 0.00 H new ATOM 0 HB2 MET A 58 4.617 6.414 2.265 1.00 0.00 H new ATOM 0 HB3 MET A 58 4.293 7.746 1.173 1.00 0.00 H new ATOM 0 HG2 MET A 58 7.021 6.589 1.843 1.00 0.00 H new ATOM 0 HG3 MET A 58 6.142 6.378 0.341 1.00 0.00 H new ATOM 0 HE1 MET A 58 9.373 8.665 -0.158 1.00 0.00 H new ATOM 0 HE2 MET A 58 8.888 7.025 0.333 1.00 0.00 H new ATOM 0 HE3 MET A 58 8.403 7.658 -1.258 1.00 0.00 H new ATOM 929 N LYS A 59 3.035 7.714 4.011 1.00 0.00 N ATOM 930 CA LYS A 59 1.704 7.954 4.560 1.00 0.00 C ATOM 931 C LYS A 59 1.771 8.872 5.776 1.00 0.00 C ATOM 932 O LYS A 59 0.959 9.786 5.919 1.00 0.00 O ATOM 933 CB LYS A 59 1.038 6.638 4.945 1.00 0.00 C ATOM 934 CG LYS A 59 1.009 5.619 3.819 1.00 0.00 C ATOM 935 CD LYS A 59 1.582 4.280 4.257 1.00 0.00 C ATOM 936 CE LYS A 59 0.712 3.610 5.311 1.00 0.00 C ATOM 937 NZ LYS A 59 -0.665 3.348 4.811 1.00 0.00 N ATOM 0 H LYS A 59 3.308 6.732 3.977 1.00 0.00 H new ATOM 0 HA LYS A 59 1.109 8.442 3.788 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.565 6.210 5.798 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.017 6.838 5.269 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -0.017 5.482 3.479 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.578 5.998 2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 59 1.675 3.624 3.392 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.586 4.427 4.655 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.172 2.670 5.617 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.662 4.244 6.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -1.137 2.664 5.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -1.205 4.237 4.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -0.616 2.960 3.847 1.00 0.00 H new ATOM 951 N GLY A 60 2.738 8.617 6.651 1.00 0.00 N ATOM 952 CA GLY A 60 2.894 9.431 7.843 1.00 0.00 C ATOM 953 C GLY A 60 3.260 10.864 7.514 1.00 0.00 C ATOM 954 O GLY A 60 4.439 11.219 7.481 1.00 0.00 O ATOM 0 H GLY A 60 3.417 7.861 6.556 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.966 9.417 8.414 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.666 8.997 8.478 1.00 0.00 H new ATOM 958 N TYR A 61 2.244 11.691 7.273 1.00 0.00 N ATOM 959 CA TYR A 61 2.458 13.093 6.936 1.00 0.00 C ATOM 960 C TYR A 61 3.380 13.223 5.727 1.00 0.00 C ATOM 961 O TYR A 61 4.537 13.627 5.854 1.00 0.00 O ATOM 962 CB TYR A 61 3.045 13.849 8.132 1.00 0.00 C ATOM 963 CG TYR A 61 2.148 13.845 9.349 1.00 0.00 C ATOM 964 CD1 TYR A 61 1.205 14.846 9.545 1.00 0.00 C ATOM 965 CD2 TYR A 61 2.245 12.838 10.302 1.00 0.00 C ATOM 966 CE1 TYR A 61 0.384 14.845 10.657 1.00 0.00 C ATOM 967 CE2 TYR A 61 1.428 12.831 11.417 1.00 0.00 C ATOM 968 CZ TYR A 61 0.500 13.836 11.589 1.00 0.00 C ATOM 969 OH TYR A 61 -0.317 13.832 12.696 1.00 0.00 O ATOM 0 H TYR A 61 1.264 11.411 7.306 1.00 0.00 H new ATOM 0 HA TYR A 61 1.493 13.533 6.684 1.00 0.00 H new ATOM 0 HB2 TYR A 61 4.005 13.405 8.397 1.00 0.00 H new ATOM 0 HB3 TYR A 61 3.241 14.880 7.839 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.112 15.638 8.817 1.00 0.00 H new ATOM 0 HD2 TYR A 61 2.970 12.049 10.169 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -0.344 15.630 10.795 1.00 0.00 H new ATOM 0 HE2 TYR A 61 1.516 12.042 12.150 1.00 0.00 H new ATOM 0 HH TYR A 61 -0.109 13.053 13.253 1.00 0.00 H new ATOM 979 N GLY A 62 2.860 12.870 4.555 1.00 0.00 N ATOM 980 CA GLY A 62 3.649 12.946 3.340 1.00 0.00 C ATOM 981 C GLY A 62 2.946 13.707 2.233 1.00 0.00 C ATOM 982 O GLY A 62 2.906 14.939 2.249 1.00 0.00 O ATOM 0 H GLY A 62 1.906 12.533 4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.601 13.429 3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.875 11.937 2.995 1.00 0.00 H new ATOM 986 N PHE A 63 2.386 12.975 1.271 1.00 0.00 N ATOM 987 CA PHE A 63 1.690 13.599 0.149 1.00 0.00 C ATOM 988 C PHE A 63 0.977 12.562 -0.707 1.00 0.00 C ATOM 989 O PHE A 63 -0.072 12.839 -1.291 1.00 0.00 O ATOM 990 CB PHE A 63 2.679 14.385 -0.715 1.00 0.00 C ATOM 991 CG PHE A 63 2.029 15.145 -1.837 1.00 0.00 C ATOM 992 CD1 PHE A 63 1.352 16.329 -1.588 1.00 0.00 C ATOM 993 CD2 PHE A 63 2.096 14.676 -3.139 1.00 0.00 C ATOM 994 CE1 PHE A 63 0.754 17.029 -2.618 1.00 0.00 C ATOM 995 CE2 PHE A 63 1.500 15.373 -4.173 1.00 0.00 C ATOM 996 CZ PHE A 63 0.828 16.551 -3.912 1.00 0.00 C ATOM 0 H PHE A 63 2.401 11.955 1.246 1.00 0.00 H new ATOM 0 HA PHE A 63 0.943 14.279 0.559 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.225 15.085 -0.082 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.412 13.695 -1.132 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.292 16.708 -0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.620 13.755 -3.348 1.00 0.00 H new ATOM 0 HE1 PHE A 63 0.229 17.950 -2.412 1.00 0.00 H new ATOM 0 HE2 PHE A 63 1.560 14.997 -5.184 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.361 17.098 -4.718 1.00 0.00 H new ATOM 1006 N GLU A 64 1.550 11.370 -0.777 1.00 0.00 N ATOM 1007 CA GLU A 64 0.977 10.294 -1.578 1.00 0.00 C ATOM 1008 C GLU A 64 0.625 9.080 -0.725 1.00 0.00 C ATOM 1009 O GLU A 64 0.929 9.032 0.466 1.00 0.00 O ATOM 1010 CB GLU A 64 1.950 9.888 -2.689 1.00 0.00 C ATOM 1011 CG GLU A 64 3.414 9.954 -2.282 1.00 0.00 C ATOM 1012 CD GLU A 64 3.737 9.067 -1.096 1.00 0.00 C ATOM 1013 OE1 GLU A 64 3.560 9.523 0.052 1.00 0.00 O ATOM 1014 OE2 GLU A 64 4.167 7.915 -1.317 1.00 0.00 O ATOM 0 H GLU A 64 2.411 11.121 -0.290 1.00 0.00 H new ATOM 0 HA GLU A 64 0.054 10.668 -2.021 1.00 0.00 H new ATOM 0 HB2 GLU A 64 1.718 8.872 -3.008 1.00 0.00 H new ATOM 0 HB3 GLU A 64 1.793 10.537 -3.551 1.00 0.00 H new ATOM 0 HG2 GLU A 64 4.035 9.661 -3.129 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.672 10.985 -2.039 1.00 0.00 H new ATOM 1021 N VAL A 65 -0.025 8.104 -1.359 1.00 0.00 N ATOM 1022 CA VAL A 65 -0.434 6.870 -0.695 1.00 0.00 C ATOM 1023 C VAL A 65 -1.497 7.131 0.379 1.00 0.00 C ATOM 1024 O VAL A 65 -1.349 8.035 1.202 1.00 0.00 O ATOM 1025 CB VAL A 65 0.769 6.144 -0.059 1.00 0.00 C ATOM 1026 CG1 VAL A 65 0.326 4.853 0.614 1.00 0.00 C ATOM 1027 CG2 VAL A 65 1.836 5.865 -1.107 1.00 0.00 C ATOM 0 H VAL A 65 -0.282 8.148 -2.345 1.00 0.00 H new ATOM 0 HA VAL A 65 -0.864 6.231 -1.466 1.00 0.00 H new ATOM 0 HB VAL A 65 1.197 6.794 0.704 1.00 0.00 H new ATOM 0 HG11 VAL A 65 1.191 4.358 1.056 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -0.400 5.080 1.395 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -0.130 4.195 -0.126 1.00 0.00 H new ATOM 0 HG21 VAL A 65 2.678 5.352 -0.642 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.418 5.236 -1.893 1.00 0.00 H new ATOM 0 HG23 VAL A 65 2.178 6.806 -1.538 1.00 0.00 H new