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 -93:sc= 1.43 USER MOD Set 1.2: A 47 CYS SG : rot -140:sc= 0.887 USER MOD Set 2.1: A 26 CYS SG : rot 31:sc= -1.55 USER MOD Set 2.2: A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -169:sc= -0.0383 (180deg=-0.209) USER MOD Single : A 23 CYS SG : rot -42:sc= -0.155 USER MOD Single : A 24 CYS SG : rot -37:sc= -0.0738 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= -0.0786 (180deg=-0.369) USER MOD Single : A 35 THR OG1 : rot 84:sc= 1.24 USER MOD Single : A 40 ASN : amide:sc= -0.0193 K(o=-0.019,f=-0.58) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -166:sc= -0.0867 (180deg=-0.357) USER MOD Single : A 55 LYS NZ :NH3+ 138:sc= -0.0198 (180deg=-0.311) USER MOD Single : A 57 CYS SG : rot -25:sc= 0.236 USER MOD Single : A 58 MET CE :methyl -108:sc= -1.29 (180deg=-3.37!) USER MOD Single : A 59 LYS NZ :NH3+ 165:sc= -0.0513 (180deg=-0.349) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -1.915 3.780 -3.285 1.00 0.00 N ATOM 301 CA PRO A 20 -3.055 3.747 -4.205 1.00 0.00 C ATOM 302 C PRO A 20 -2.612 3.741 -5.665 1.00 0.00 C ATOM 303 O PRO A 20 -2.688 2.715 -6.343 1.00 0.00 O ATOM 304 CB PRO A 20 -3.820 5.031 -3.878 1.00 0.00 C ATOM 305 CG PRO A 20 -2.795 5.949 -3.305 1.00 0.00 C ATOM 306 CD PRO A 20 -1.808 5.073 -2.583 1.00 0.00 C ATOM 0 HA PRO A 20 -3.653 2.844 -4.084 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.278 5.457 -4.771 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.624 4.842 -3.167 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -2.304 6.524 -4.090 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -3.252 6.666 -2.623 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.797 5.477 -2.639 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.055 4.977 -1.526 1.00 0.00 H new ATOM 314 N LYS A 21 -2.149 4.893 -6.144 1.00 0.00 N ATOM 315 CA LYS A 21 -1.678 5.020 -7.518 1.00 0.00 C ATOM 316 C LYS A 21 -0.865 6.305 -7.720 1.00 0.00 C ATOM 317 O LYS A 21 -1.114 7.054 -8.665 1.00 0.00 O ATOM 318 CB LYS A 21 -2.865 4.997 -8.486 1.00 0.00 C ATOM 319 CG LYS A 21 -3.944 6.014 -8.151 1.00 0.00 C ATOM 320 CD LYS A 21 -5.077 5.982 -9.163 1.00 0.00 C ATOM 321 CE LYS A 21 -6.126 7.041 -8.858 1.00 0.00 C ATOM 322 NZ LYS A 21 -6.721 6.862 -7.505 1.00 0.00 N ATOM 0 H LYS A 21 -2.090 5.753 -5.598 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.024 4.173 -7.724 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.502 5.184 -9.497 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.305 4.000 -8.485 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.339 5.812 -7.155 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.508 7.013 -8.124 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.677 6.142 -10.164 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.542 4.996 -9.160 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.674 8.030 -8.927 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.914 6.998 -9.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.553 7.479 -7.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.009 5.870 -7.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.018 7.112 -6.781 1.00 0.00 H new ATOM 336 N PRO A 22 0.125 6.583 -6.842 1.00 0.00 N ATOM 337 CA PRO A 22 0.963 7.766 -6.947 1.00 0.00 C ATOM 338 C PRO A 22 2.248 7.486 -7.718 1.00 0.00 C ATOM 339 O PRO A 22 2.370 7.839 -8.892 1.00 0.00 O ATOM 340 CB PRO A 22 1.270 8.095 -5.484 1.00 0.00 C ATOM 341 CG PRO A 22 1.072 6.815 -4.719 1.00 0.00 C ATOM 342 CD PRO A 22 0.519 5.784 -5.676 1.00 0.00 C ATOM 0 HA PRO A 22 0.478 8.578 -7.489 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.290 8.462 -5.373 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.608 8.877 -5.113 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.016 6.474 -4.294 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.386 6.970 -3.887 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.267 5.035 -5.936 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.330 5.252 -5.247 1.00 0.00 H new ATOM 350 N CYS A 23 3.203 6.847 -7.046 1.00 0.00 N ATOM 351 CA CYS A 23 4.485 6.506 -7.657 1.00 0.00 C ATOM 352 C CYS A 23 5.167 7.742 -8.241 1.00 0.00 C ATOM 353 O CYS A 23 6.087 7.633 -9.051 1.00 0.00 O ATOM 354 CB CYS A 23 4.285 5.452 -8.750 1.00 0.00 C ATOM 355 SG CYS A 23 5.822 4.716 -9.356 1.00 0.00 S ATOM 0 H CYS A 23 3.112 6.554 -6.073 1.00 0.00 H new ATOM 0 HA CYS A 23 5.130 6.099 -6.879 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.643 4.660 -8.363 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.758 5.908 -9.588 1.00 0.00 H new ATOM 0 HG CYS A 23 6.719 5.645 -9.506 1.00 0.00 H new ATOM 361 N CYS A 24 4.714 8.917 -7.817 1.00 0.00 N ATOM 362 CA CYS A 24 5.277 10.173 -8.297 1.00 0.00 C ATOM 363 C CYS A 24 6.036 10.884 -7.181 1.00 0.00 C ATOM 364 O CYS A 24 6.465 12.027 -7.337 1.00 0.00 O ATOM 365 CB CYS A 24 4.164 11.078 -8.833 1.00 0.00 C ATOM 366 SG CYS A 24 4.757 12.565 -9.673 1.00 0.00 S ATOM 0 H CYS A 24 3.958 9.025 -7.141 1.00 0.00 H new ATOM 0 HA CYS A 24 5.976 9.951 -9.104 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.547 10.505 -9.525 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.521 11.375 -8.004 1.00 0.00 H new ATOM 0 HG CYS A 24 5.816 13.012 -9.067 1.00 0.00 H new ATOM 372 N VAL A 25 6.205 10.195 -6.058 1.00 0.00 N ATOM 373 CA VAL A 25 6.909 10.760 -4.914 1.00 0.00 C ATOM 374 C VAL A 25 8.038 9.840 -4.453 1.00 0.00 C ATOM 375 O VAL A 25 9.050 10.301 -3.923 1.00 0.00 O ATOM 376 CB VAL A 25 5.945 11.019 -3.739 1.00 0.00 C ATOM 377 CG1 VAL A 25 5.241 9.735 -3.328 1.00 0.00 C ATOM 378 CG2 VAL A 25 6.684 11.635 -2.559 1.00 0.00 C ATOM 0 H VAL A 25 5.864 9.244 -5.916 1.00 0.00 H new ATOM 0 HA VAL A 25 7.336 11.710 -5.236 1.00 0.00 H new ATOM 0 HB VAL A 25 5.188 11.729 -4.070 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.566 9.940 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.671 9.346 -4.172 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.981 8.997 -3.020 1.00 0.00 H new ATOM 0 HG21 VAL A 25 5.984 11.809 -1.742 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.469 10.955 -2.226 1.00 0.00 H new ATOM 0 HG23 VAL A 25 7.129 12.582 -2.863 1.00 0.00 H new ATOM 388 N CYS A 26 7.859 8.539 -4.663 1.00 0.00 N ATOM 389 CA CYS A 26 8.864 7.557 -4.267 1.00 0.00 C ATOM 390 C CYS A 26 9.855 7.306 -5.398 1.00 0.00 C ATOM 391 O CYS A 26 9.463 7.017 -6.528 1.00 0.00 O ATOM 392 CB CYS A 26 8.192 6.243 -3.866 1.00 0.00 C ATOM 393 SG CYS A 26 7.194 5.495 -5.175 1.00 0.00 S ATOM 0 H CYS A 26 7.030 8.141 -5.104 1.00 0.00 H new ATOM 0 HA CYS A 26 9.408 7.957 -3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.960 5.533 -3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.558 6.422 -2.998 1.00 0.00 H new ATOM 0 HG CYS A 26 7.711 5.783 -6.333 1.00 0.00 H new ATOM 399 N LYS A 27 11.144 7.421 -5.087 1.00 0.00 N ATOM 400 CA LYS A 27 12.191 7.204 -6.081 1.00 0.00 C ATOM 401 C LYS A 27 13.408 6.492 -5.475 1.00 0.00 C ATOM 402 O LYS A 27 13.834 5.458 -5.991 1.00 0.00 O ATOM 403 CB LYS A 27 12.613 8.531 -6.724 1.00 0.00 C ATOM 404 CG LYS A 27 11.467 9.288 -7.378 1.00 0.00 C ATOM 405 CD LYS A 27 11.957 10.537 -8.096 1.00 0.00 C ATOM 406 CE LYS A 27 12.774 10.188 -9.330 1.00 0.00 C ATOM 407 NZ LYS A 27 13.253 11.404 -10.041 1.00 0.00 N ATOM 0 H LYS A 27 11.487 7.662 -4.157 1.00 0.00 H new ATOM 0 HA LYS A 27 11.778 6.556 -6.854 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.067 9.165 -5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.380 8.333 -7.473 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.958 8.636 -8.088 1.00 0.00 H new ATOM 0 HG3 LYS A 27 10.735 9.567 -6.620 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.103 11.150 -8.385 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.562 11.135 -7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.629 9.578 -9.039 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.169 9.586 -10.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.806 11.123 -10.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.437 11.974 -10.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.852 11.966 -9.403 1.00 0.00 H new ATOM 421 N PRO A 28 13.994 7.022 -4.376 1.00 0.00 N ATOM 422 CA PRO A 28 15.162 6.402 -3.740 1.00 0.00 C ATOM 423 C PRO A 28 14.800 5.155 -2.936 1.00 0.00 C ATOM 424 O PRO A 28 15.395 4.094 -3.119 1.00 0.00 O ATOM 425 CB PRO A 28 15.682 7.501 -2.815 1.00 0.00 C ATOM 426 CG PRO A 28 14.473 8.290 -2.457 1.00 0.00 C ATOM 427 CD PRO A 28 13.579 8.253 -3.668 1.00 0.00 C ATOM 0 HA PRO A 28 15.891 6.060 -4.475 1.00 0.00 H new ATOM 0 HB2 PRO A 28 16.159 7.081 -1.929 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.427 8.121 -3.314 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.971 7.863 -1.589 1.00 0.00 H new ATOM 0 HG3 PRO A 28 14.738 9.315 -2.199 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.526 8.217 -3.387 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.713 9.137 -4.291 1.00 0.00 H new ATOM 435 N GLU A 29 13.822 5.295 -2.046 1.00 0.00 N ATOM 436 CA GLU A 29 13.382 4.188 -1.204 1.00 0.00 C ATOM 437 C GLU A 29 12.805 3.052 -2.045 1.00 0.00 C ATOM 438 O GLU A 29 12.978 1.878 -1.718 1.00 0.00 O ATOM 439 CB GLU A 29 12.339 4.674 -0.195 1.00 0.00 C ATOM 440 CG GLU A 29 11.885 3.599 0.781 1.00 0.00 C ATOM 441 CD GLU A 29 13.020 3.070 1.635 1.00 0.00 C ATOM 442 OE1 GLU A 29 13.281 3.656 2.705 1.00 0.00 O ATOM 443 OE2 GLU A 29 13.647 2.068 1.232 1.00 0.00 O ATOM 0 H GLU A 29 13.318 6.168 -1.889 1.00 0.00 H new ATOM 0 HA GLU A 29 14.251 3.807 -0.667 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.753 5.511 0.367 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.471 5.051 -0.736 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.108 4.006 1.428 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.438 2.774 0.226 1.00 0.00 H new ATOM 450 N LYS A 30 12.118 3.406 -3.127 1.00 0.00 N ATOM 451 CA LYS A 30 11.520 2.411 -4.010 1.00 0.00 C ATOM 452 C LYS A 30 12.599 1.593 -4.711 1.00 0.00 C ATOM 453 O LYS A 30 12.450 0.386 -4.906 1.00 0.00 O ATOM 454 CB LYS A 30 10.623 3.091 -5.047 1.00 0.00 C ATOM 455 CG LYS A 30 9.869 2.115 -5.936 1.00 0.00 C ATOM 456 CD LYS A 30 8.988 2.845 -6.938 1.00 0.00 C ATOM 457 CE LYS A 30 8.251 1.875 -7.849 1.00 0.00 C ATOM 458 NZ LYS A 30 9.187 0.990 -8.595 1.00 0.00 N ATOM 0 H LYS A 30 11.962 4.373 -3.413 1.00 0.00 H new ATOM 0 HA LYS A 30 10.914 1.738 -3.403 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.905 3.728 -4.531 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.234 3.741 -5.673 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.579 1.481 -6.467 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.255 1.459 -5.320 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.266 3.464 -6.405 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.600 3.516 -7.540 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.571 1.265 -7.255 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.640 2.435 -8.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.676 0.516 -9.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.962 1.559 -8.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.578 0.275 -7.949 1.00 0.00 H new ATOM 472 N GLU A 31 13.688 2.257 -5.082 1.00 0.00 N ATOM 473 CA GLU A 31 14.796 1.597 -5.762 1.00 0.00 C ATOM 474 C GLU A 31 15.513 0.628 -4.825 1.00 0.00 C ATOM 475 O GLU A 31 15.681 -0.547 -5.145 1.00 0.00 O ATOM 476 CB GLU A 31 15.786 2.634 -6.294 1.00 0.00 C ATOM 477 CG GLU A 31 16.956 2.029 -7.050 1.00 0.00 C ATOM 478 CD GLU A 31 17.894 3.079 -7.613 1.00 0.00 C ATOM 479 OE1 GLU A 31 18.848 3.465 -6.905 1.00 0.00 O ATOM 480 OE2 GLU A 31 17.674 3.515 -8.763 1.00 0.00 O ATOM 0 H GLU A 31 13.827 3.255 -4.923 1.00 0.00 H new ATOM 0 HA GLU A 31 14.388 1.030 -6.599 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.257 3.324 -6.952 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.169 3.220 -5.459 1.00 0.00 H new ATOM 0 HG2 GLU A 31 17.513 1.370 -6.383 1.00 0.00 H new ATOM 0 HG3 GLU A 31 16.577 1.412 -7.865 1.00 0.00 H new ATOM 487 N GLU A 32 15.932 1.133 -3.668 1.00 0.00 N ATOM 488 CA GLU A 32 16.635 0.315 -2.684 1.00 0.00 C ATOM 489 C GLU A 32 15.787 -0.879 -2.258 1.00 0.00 C ATOM 490 O GLU A 32 16.300 -1.985 -2.081 1.00 0.00 O ATOM 491 CB GLU A 32 16.998 1.155 -1.457 1.00 0.00 C ATOM 492 CG GLU A 32 17.899 2.339 -1.770 1.00 0.00 C ATOM 493 CD GLU A 32 18.158 3.207 -0.555 1.00 0.00 C ATOM 494 OE1 GLU A 32 19.116 2.914 0.190 1.00 0.00 O ATOM 495 OE2 GLU A 32 17.402 4.179 -0.348 1.00 0.00 O ATOM 0 H GLU A 32 15.797 2.105 -3.389 1.00 0.00 H new ATOM 0 HA GLU A 32 17.548 -0.057 -3.148 1.00 0.00 H new ATOM 0 HB2 GLU A 32 16.081 1.520 -0.994 1.00 0.00 H new ATOM 0 HB3 GLU A 32 17.493 0.517 -0.725 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.849 1.975 -2.162 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.441 2.943 -2.553 1.00 0.00 H new ATOM 502 N ARG A 33 14.487 -0.648 -2.097 1.00 0.00 N ATOM 503 CA ARG A 33 13.567 -1.703 -1.686 1.00 0.00 C ATOM 504 C ARG A 33 13.488 -2.801 -2.742 1.00 0.00 C ATOM 505 O ARG A 33 13.738 -3.971 -2.453 1.00 0.00 O ATOM 506 CB ARG A 33 12.174 -1.123 -1.424 1.00 0.00 C ATOM 507 CG ARG A 33 11.171 -2.148 -0.924 1.00 0.00 C ATOM 508 CD ARG A 33 9.854 -1.499 -0.528 1.00 0.00 C ATOM 509 NE ARG A 33 9.225 -0.802 -1.647 1.00 0.00 N ATOM 510 CZ ARG A 33 8.091 -0.117 -1.544 1.00 0.00 C ATOM 511 NH1 ARG A 33 7.463 -0.039 -0.378 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.581 0.490 -2.608 1.00 0.00 N ATOM 0 H ARG A 33 14.047 0.260 -2.245 1.00 0.00 H new ATOM 0 HA ARG A 33 13.947 -2.142 -0.764 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.256 -0.320 -0.691 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.797 -0.677 -2.344 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.992 -2.891 -1.701 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.588 -2.677 -0.067 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.174 -2.262 -0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.028 -0.795 0.285 1.00 0.00 H new ATOM 0 HE ARG A 33 9.682 -0.843 -2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.850 -0.505 0.442 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.593 0.487 -0.302 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.059 0.431 -3.507 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.710 1.015 -2.527 1.00 0.00 H new ATOM 526 N ASP A 34 13.139 -2.416 -3.967 1.00 0.00 N ATOM 527 CA ASP A 34 13.025 -3.367 -5.069 1.00 0.00 C ATOM 528 C ASP A 34 14.318 -4.158 -5.248 1.00 0.00 C ATOM 529 O ASP A 34 14.291 -5.369 -5.473 1.00 0.00 O ATOM 530 CB ASP A 34 12.684 -2.631 -6.367 1.00 0.00 C ATOM 531 CG ASP A 34 12.564 -3.570 -7.552 1.00 0.00 C ATOM 532 OD1 ASP A 34 11.459 -4.107 -7.775 1.00 0.00 O ATOM 533 OD2 ASP A 34 13.576 -3.767 -8.258 1.00 0.00 O ATOM 0 H ASP A 34 12.930 -1.451 -4.222 1.00 0.00 H new ATOM 0 HA ASP A 34 12.224 -4.067 -4.829 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.746 -2.091 -6.239 1.00 0.00 H new ATOM 0 HB3 ASP A 34 13.454 -1.888 -6.573 1.00 0.00 H new ATOM 538 N THR A 35 15.447 -3.465 -5.143 1.00 0.00 N ATOM 539 CA THR A 35 16.752 -4.099 -5.296 1.00 0.00 C ATOM 540 C THR A 35 16.969 -5.174 -4.238 1.00 0.00 C ATOM 541 O THR A 35 17.425 -6.276 -4.543 1.00 0.00 O ATOM 542 CB THR A 35 17.892 -3.067 -5.202 1.00 0.00 C ATOM 543 OG1 THR A 35 17.689 -2.020 -6.160 1.00 0.00 O ATOM 544 CG2 THR A 35 19.240 -3.727 -5.447 1.00 0.00 C ATOM 0 H THR A 35 15.485 -2.464 -4.952 1.00 0.00 H new ATOM 0 HA THR A 35 16.766 -4.558 -6.285 1.00 0.00 H new ATOM 0 HB THR A 35 17.887 -2.645 -4.197 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.079 -1.349 -5.787 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.030 -2.979 -5.376 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.406 -4.503 -4.700 1.00 0.00 H new ATOM 0 HG23 THR A 35 19.251 -4.173 -6.442 1.00 0.00 H new ATOM 552 N CYS A 36 16.641 -4.847 -2.993 1.00 0.00 N ATOM 553 CA CYS A 36 16.804 -5.784 -1.889 1.00 0.00 C ATOM 554 C CYS A 36 15.881 -6.989 -2.049 1.00 0.00 C ATOM 555 O CYS A 36 16.225 -8.101 -1.651 1.00 0.00 O ATOM 556 CB CYS A 36 16.528 -5.087 -0.557 1.00 0.00 C ATOM 557 SG CYS A 36 16.717 -6.159 0.888 1.00 0.00 S ATOM 0 H CYS A 36 16.261 -3.940 -2.724 1.00 0.00 H new ATOM 0 HA CYS A 36 17.834 -6.139 -1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 36 17.203 -4.237 -0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.514 -4.688 -0.571 1.00 0.00 H new ATOM 0 HG CYS A 36 15.567 -6.684 1.192 1.00 0.00 H new ATOM 563 N ILE A 37 14.709 -6.763 -2.638 1.00 0.00 N ATOM 564 CA ILE A 37 13.735 -7.830 -2.842 1.00 0.00 C ATOM 565 C ILE A 37 14.190 -8.799 -3.930 1.00 0.00 C ATOM 566 O ILE A 37 13.952 -10.004 -3.839 1.00 0.00 O ATOM 567 CB ILE A 37 12.346 -7.261 -3.210 1.00 0.00 C ATOM 568 CG1 ILE A 37 11.812 -6.393 -2.069 1.00 0.00 C ATOM 569 CG2 ILE A 37 11.372 -8.390 -3.524 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.579 -5.595 -2.435 1.00 0.00 C ATOM 0 H ILE A 37 14.412 -5.850 -2.982 1.00 0.00 H new ATOM 0 HA ILE A 37 13.657 -8.370 -1.899 1.00 0.00 H new ATOM 0 HB ILE A 37 12.448 -6.641 -4.101 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.580 -7.032 -1.217 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.596 -5.707 -1.749 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.399 -7.970 -3.781 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.749 -8.973 -4.364 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.270 -9.035 -2.652 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.259 -5.005 -1.576 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.810 -4.930 -3.267 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.778 -6.275 -2.726 1.00 0.00 H new ATOM 582 N LEU A 38 14.847 -8.270 -4.956 1.00 0.00 N ATOM 583 CA LEU A 38 15.324 -9.094 -6.062 1.00 0.00 C ATOM 584 C LEU A 38 16.650 -9.776 -5.725 1.00 0.00 C ATOM 585 O LEU A 38 16.950 -10.853 -6.241 1.00 0.00 O ATOM 586 CB LEU A 38 15.482 -8.244 -7.325 1.00 0.00 C ATOM 587 CG LEU A 38 14.194 -7.592 -7.836 1.00 0.00 C ATOM 588 CD1 LEU A 38 14.479 -6.745 -9.066 1.00 0.00 C ATOM 589 CD2 LEU A 38 13.144 -8.649 -8.150 1.00 0.00 C ATOM 0 H LEU A 38 15.061 -7.277 -5.046 1.00 0.00 H new ATOM 0 HA LEU A 38 14.581 -9.872 -6.239 1.00 0.00 H new ATOM 0 HB2 LEU A 38 16.214 -7.460 -7.127 1.00 0.00 H new ATOM 0 HB3 LEU A 38 15.892 -8.871 -8.117 1.00 0.00 H new ATOM 0 HG LEU A 38 13.804 -6.944 -7.051 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.553 -6.289 -9.416 1.00 0.00 H new ATOM 0 HD12 LEU A 38 15.195 -5.963 -8.812 1.00 0.00 H new ATOM 0 HD13 LEU A 38 14.894 -7.375 -9.853 1.00 0.00 H new ATOM 0 HD21 LEU A 38 12.237 -8.165 -8.511 1.00 0.00 H new ATOM 0 HD22 LEU A 38 13.525 -9.324 -8.916 1.00 0.00 H new ATOM 0 HD23 LEU A 38 12.917 -9.216 -7.247 1.00 0.00 H new ATOM 601 N PHE A 39 17.439 -9.146 -4.860 1.00 0.00 N ATOM 602 CA PHE A 39 18.736 -9.695 -4.472 1.00 0.00 C ATOM 603 C PHE A 39 18.632 -10.607 -3.251 1.00 0.00 C ATOM 604 O PHE A 39 18.886 -11.808 -3.344 1.00 0.00 O ATOM 605 CB PHE A 39 19.728 -8.565 -4.190 1.00 0.00 C ATOM 606 CG PHE A 39 20.433 -8.060 -5.418 1.00 0.00 C ATOM 607 CD1 PHE A 39 19.779 -7.239 -6.323 1.00 0.00 C ATOM 608 CD2 PHE A 39 21.752 -8.406 -5.664 1.00 0.00 C ATOM 609 CE1 PHE A 39 20.430 -6.773 -7.450 1.00 0.00 C ATOM 610 CE2 PHE A 39 22.406 -7.944 -6.790 1.00 0.00 C ATOM 611 CZ PHE A 39 21.744 -7.125 -7.684 1.00 0.00 C ATOM 0 H PHE A 39 17.205 -8.258 -4.415 1.00 0.00 H new ATOM 0 HA PHE A 39 19.094 -10.297 -5.307 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.198 -7.737 -3.720 1.00 0.00 H new ATOM 0 HB3 PHE A 39 20.471 -8.916 -3.474 1.00 0.00 H new ATOM 0 HD1 PHE A 39 18.751 -6.961 -6.146 1.00 0.00 H new ATOM 0 HD2 PHE A 39 22.275 -9.044 -4.967 1.00 0.00 H new ATOM 0 HE1 PHE A 39 19.910 -6.133 -8.148 1.00 0.00 H new ATOM 0 HE2 PHE A 39 23.434 -8.223 -6.971 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.253 -6.761 -8.564 1.00 0.00 H new ATOM 621 N ASN A 40 18.260 -10.037 -2.106 1.00 0.00 N ATOM 622 CA ASN A 40 18.153 -10.810 -0.870 1.00 0.00 C ATOM 623 C ASN A 40 16.767 -10.687 -0.241 1.00 0.00 C ATOM 624 O ASN A 40 16.639 -10.616 0.982 1.00 0.00 O ATOM 625 CB ASN A 40 19.216 -10.348 0.129 1.00 0.00 C ATOM 626 CG ASN A 40 20.614 -10.371 -0.459 1.00 0.00 C ATOM 627 OD1 ASN A 40 20.927 -11.199 -1.314 1.00 0.00 O ATOM 628 ND2 ASN A 40 21.464 -9.458 -0.001 1.00 0.00 N ATOM 0 H ASN A 40 18.029 -9.048 -2.008 1.00 0.00 H new ATOM 0 HA ASN A 40 18.314 -11.858 -1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 40 18.982 -9.337 0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 40 19.185 -10.989 1.010 1.00 0.00 H new ATOM 0 HD21 ASN A 40 22.419 -9.425 -0.359 1.00 0.00 H new ATOM 0 HD22 ASN A 40 21.162 -8.790 0.709 1.00 0.00 H new ATOM 635 N GLY A 41 15.733 -10.666 -1.075 1.00 0.00 N ATOM 636 CA GLY A 41 14.378 -10.552 -0.563 1.00 0.00 C ATOM 637 C GLY A 41 13.394 -11.439 -1.302 1.00 0.00 C ATOM 638 O GLY A 41 13.776 -12.463 -1.869 1.00 0.00 O ATOM 0 H GLY A 41 15.807 -10.725 -2.091 1.00 0.00 H new ATOM 0 HA2 GLY A 41 14.371 -10.813 0.495 1.00 0.00 H new ATOM 0 HA3 GLY A 41 14.052 -9.515 -0.638 1.00 0.00 H new ATOM 642 N GLN A 42 12.120 -11.043 -1.280 1.00 0.00 N ATOM 643 CA GLN A 42 11.055 -11.789 -1.950 1.00 0.00 C ATOM 644 C GLN A 42 10.795 -13.130 -1.261 1.00 0.00 C ATOM 645 O GLN A 42 9.875 -13.859 -1.636 1.00 0.00 O ATOM 646 CB GLN A 42 11.404 -12.009 -3.427 1.00 0.00 C ATOM 647 CG GLN A 42 10.239 -12.509 -4.267 1.00 0.00 C ATOM 648 CD GLN A 42 10.593 -12.632 -5.737 1.00 0.00 C ATOM 649 OE1 GLN A 42 10.406 -11.696 -6.513 1.00 0.00 O ATOM 650 NE2 GLN A 42 11.111 -13.792 -6.126 1.00 0.00 N ATOM 0 H GLN A 42 11.800 -10.202 -0.800 1.00 0.00 H new ATOM 0 HA GLN A 42 10.142 -11.197 -1.886 1.00 0.00 H new ATOM 0 HB2 GLN A 42 11.767 -11.071 -3.848 1.00 0.00 H new ATOM 0 HB3 GLN A 42 12.222 -12.726 -3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 42 9.915 -13.480 -3.892 1.00 0.00 H new ATOM 0 HG3 GLN A 42 9.396 -11.827 -4.155 1.00 0.00 H new ATOM 0 HE21 GLN A 42 11.249 -14.542 -5.448 1.00 0.00 H new ATOM 0 HE22 GLN A 42 11.371 -13.933 -7.102 1.00 0.00 H new ATOM 659 N ASP A 43 11.599 -13.445 -0.247 1.00 0.00 N ATOM 660 CA ASP A 43 11.453 -14.698 0.490 1.00 0.00 C ATOM 661 C ASP A 43 12.457 -14.776 1.635 1.00 0.00 C ATOM 662 O ASP A 43 12.158 -15.316 2.701 1.00 0.00 O ATOM 663 CB ASP A 43 11.650 -15.896 -0.443 1.00 0.00 C ATOM 664 CG ASP A 43 13.061 -15.972 -0.993 1.00 0.00 C ATOM 665 OD1 ASP A 43 13.333 -15.321 -2.024 1.00 0.00 O ATOM 666 OD2 ASP A 43 13.894 -16.684 -0.394 1.00 0.00 O ATOM 0 H ASP A 43 12.358 -12.849 0.083 1.00 0.00 H new ATOM 0 HA ASP A 43 10.444 -14.725 0.903 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.423 -16.815 0.097 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.943 -15.829 -1.270 1.00 0.00 H new ATOM 671 N SER A 44 13.648 -14.235 1.402 1.00 0.00 N ATOM 672 CA SER A 44 14.706 -14.245 2.405 1.00 0.00 C ATOM 673 C SER A 44 14.263 -13.556 3.692 1.00 0.00 C ATOM 674 O SER A 44 13.986 -14.215 4.695 1.00 0.00 O ATOM 675 CB SER A 44 15.959 -13.563 1.851 1.00 0.00 C ATOM 676 OG SER A 44 16.448 -14.242 0.708 1.00 0.00 O ATOM 0 H SER A 44 13.905 -13.783 0.525 1.00 0.00 H new ATOM 0 HA SER A 44 14.933 -15.284 2.642 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.730 -12.529 1.593 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.732 -13.536 2.619 1.00 0.00 H new ATOM 0 HG SER A 44 17.248 -13.785 0.373 1.00 0.00 H new ATOM 682 N GLU A 45 14.192 -12.229 3.658 1.00 0.00 N ATOM 683 CA GLU A 45 13.791 -11.455 4.827 1.00 0.00 C ATOM 684 C GLU A 45 12.448 -10.764 4.602 1.00 0.00 C ATOM 685 O GLU A 45 11.945 -10.068 5.484 1.00 0.00 O ATOM 686 CB GLU A 45 14.863 -10.416 5.164 1.00 0.00 C ATOM 687 CG GLU A 45 16.227 -11.023 5.451 1.00 0.00 C ATOM 688 CD GLU A 45 17.262 -9.982 5.828 1.00 0.00 C ATOM 689 OE1 GLU A 45 17.390 -9.682 7.033 1.00 0.00 O ATOM 690 OE2 GLU A 45 17.943 -9.466 4.917 1.00 0.00 O ATOM 0 H GLU A 45 14.407 -11.668 2.834 1.00 0.00 H new ATOM 0 HA GLU A 45 13.681 -12.145 5.664 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.953 -9.716 4.333 1.00 0.00 H new ATOM 0 HB3 GLU A 45 14.540 -9.841 6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 45 16.135 -11.748 6.260 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.570 -11.569 4.572 1.00 0.00 H new ATOM 697 N LYS A 46 11.883 -10.955 3.410 1.00 0.00 N ATOM 698 CA LYS A 46 10.595 -10.359 3.049 1.00 0.00 C ATOM 699 C LYS A 46 10.683 -8.837 2.938 1.00 0.00 C ATOM 700 O LYS A 46 9.746 -8.190 2.470 1.00 0.00 O ATOM 701 CB LYS A 46 9.516 -10.749 4.064 1.00 0.00 C ATOM 702 CG LYS A 46 9.177 -12.230 4.052 1.00 0.00 C ATOM 703 CD LYS A 46 8.461 -12.628 2.771 1.00 0.00 C ATOM 704 CE LYS A 46 8.043 -14.089 2.794 1.00 0.00 C ATOM 705 NZ LYS A 46 7.371 -14.495 1.529 1.00 0.00 N ATOM 0 H LYS A 46 12.300 -11.522 2.672 1.00 0.00 H new ATOM 0 HA LYS A 46 10.322 -10.750 2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 46 9.851 -10.469 5.063 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.612 -10.176 3.859 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.091 -12.814 4.155 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.548 -12.467 4.910 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.581 -11.999 2.635 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.115 -12.450 1.917 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.921 -14.715 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.370 -14.261 3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.102 -15.498 1.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 6.519 -13.915 1.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 8.022 -14.356 0.730 1.00 0.00 H new ATOM 719 N CYS A 47 11.809 -8.271 3.367 1.00 0.00 N ATOM 720 CA CYS A 47 12.018 -6.826 3.308 1.00 0.00 C ATOM 721 C CYS A 47 10.889 -6.070 4.004 1.00 0.00 C ATOM 722 O CYS A 47 10.607 -4.918 3.670 1.00 0.00 O ATOM 723 CB CYS A 47 12.126 -6.369 1.852 1.00 0.00 C ATOM 724 SG CYS A 47 13.457 -7.169 0.925 1.00 0.00 S ATOM 0 H CYS A 47 12.592 -8.793 3.760 1.00 0.00 H new ATOM 0 HA CYS A 47 12.948 -6.603 3.830 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.179 -6.565 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.281 -5.290 1.831 1.00 0.00 H new ATOM 0 HG CYS A 47 14.034 -6.296 0.154 1.00 0.00 H new ATOM 730 N LYS A 48 10.249 -6.718 4.972 1.00 0.00 N ATOM 731 CA LYS A 48 9.153 -6.099 5.712 1.00 0.00 C ATOM 732 C LYS A 48 9.587 -4.775 6.332 1.00 0.00 C ATOM 733 O LYS A 48 8.765 -3.890 6.567 1.00 0.00 O ATOM 734 CB LYS A 48 8.646 -7.041 6.805 1.00 0.00 C ATOM 735 CG LYS A 48 8.120 -8.364 6.270 1.00 0.00 C ATOM 736 CD LYS A 48 7.560 -9.238 7.383 1.00 0.00 C ATOM 737 CE LYS A 48 6.313 -8.627 8.004 1.00 0.00 C ATOM 738 NZ LYS A 48 5.721 -9.513 9.044 1.00 0.00 N ATOM 0 H LYS A 48 10.469 -7.671 5.263 1.00 0.00 H new ATOM 0 HA LYS A 48 8.345 -5.902 5.007 1.00 0.00 H new ATOM 0 HB2 LYS A 48 9.456 -7.238 7.508 1.00 0.00 H new ATOM 0 HB3 LYS A 48 7.853 -6.543 7.364 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.342 -8.174 5.530 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.923 -8.895 5.759 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.323 -10.225 6.986 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.319 -9.378 8.153 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.563 -7.663 8.447 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.575 -8.438 7.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.873 -9.062 9.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.459 -10.424 8.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.417 -9.673 9.800 1.00 0.00 H new ATOM 752 N GLU A 49 10.885 -4.645 6.593 1.00 0.00 N ATOM 753 CA GLU A 49 11.432 -3.434 7.187 1.00 0.00 C ATOM 754 C GLU A 49 11.262 -2.236 6.257 1.00 0.00 C ATOM 755 O GLU A 49 10.844 -1.161 6.686 1.00 0.00 O ATOM 756 CB GLU A 49 12.912 -3.635 7.510 1.00 0.00 C ATOM 757 CG GLU A 49 13.168 -4.717 8.545 1.00 0.00 C ATOM 758 CD GLU A 49 14.640 -4.871 8.871 1.00 0.00 C ATOM 759 OE1 GLU A 49 15.118 -4.184 9.798 1.00 0.00 O ATOM 760 OE2 GLU A 49 15.316 -5.676 8.196 1.00 0.00 O ATOM 0 H GLU A 49 11.578 -5.368 6.401 1.00 0.00 H new ATOM 0 HA GLU A 49 10.883 -3.230 8.106 1.00 0.00 H new ATOM 0 HB2 GLU A 49 13.444 -3.888 6.593 1.00 0.00 H new ATOM 0 HB3 GLU A 49 13.328 -2.694 7.870 1.00 0.00 H new ATOM 0 HG2 GLU A 49 12.620 -4.480 9.457 1.00 0.00 H new ATOM 0 HG3 GLU A 49 12.779 -5.667 8.177 1.00 0.00 H new ATOM 767 N PHE A 50 11.593 -2.428 4.985 1.00 0.00 N ATOM 768 CA PHE A 50 11.481 -1.363 3.995 1.00 0.00 C ATOM 769 C PHE A 50 10.020 -1.027 3.714 1.00 0.00 C ATOM 770 O PHE A 50 9.674 0.129 3.469 1.00 0.00 O ATOM 771 CB PHE A 50 12.180 -1.771 2.696 1.00 0.00 C ATOM 772 CG PHE A 50 13.638 -2.085 2.870 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.579 -1.069 2.910 1.00 0.00 C ATOM 774 CD2 PHE A 50 14.066 -3.396 2.991 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.922 -1.356 3.069 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.407 -3.690 3.151 1.00 0.00 C ATOM 777 CZ PHE A 50 16.336 -2.668 3.190 1.00 0.00 C ATOM 0 H PHE A 50 11.941 -3.312 4.615 1.00 0.00 H new ATOM 0 HA PHE A 50 11.966 -0.475 4.400 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.676 -2.644 2.281 1.00 0.00 H new ATOM 0 HB3 PHE A 50 12.075 -0.966 1.968 1.00 0.00 H new ATOM 0 HD1 PHE A 50 14.260 -0.042 2.816 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.344 -4.198 2.960 1.00 0.00 H new ATOM 0 HE1 PHE A 50 16.646 -0.555 3.099 1.00 0.00 H new ATOM 0 HE2 PHE A 50 15.728 -4.717 3.245 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.384 -2.895 3.315 1.00 0.00 H new ATOM 787 N ILE A 51 9.166 -2.044 3.757 1.00 0.00 N ATOM 788 CA ILE A 51 7.742 -1.860 3.500 1.00 0.00 C ATOM 789 C ILE A 51 7.096 -0.955 4.545 1.00 0.00 C ATOM 790 O ILE A 51 6.440 0.029 4.204 1.00 0.00 O ATOM 791 CB ILE A 51 6.998 -3.211 3.474 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.603 -4.130 2.411 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.513 -2.995 3.213 1.00 0.00 C ATOM 794 CD1 ILE A 51 7.073 -5.547 2.462 1.00 0.00 C ATOM 0 H ILE A 51 9.435 -3.005 3.968 1.00 0.00 H new ATOM 0 HA ILE A 51 7.660 -1.386 2.522 1.00 0.00 H new ATOM 0 HB ILE A 51 7.109 -3.689 4.447 1.00 0.00 H new ATOM 0 HG12 ILE A 51 7.403 -3.712 1.425 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.686 -4.151 2.535 1.00 0.00 H new ATOM 0 HG21 ILE A 51 5.002 -3.958 3.198 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.091 -2.373 4.003 1.00 0.00 H new ATOM 0 HG23 ILE A 51 5.381 -2.499 2.251 1.00 0.00 H new ATOM 0 HD11 ILE A 51 7.546 -6.141 1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 51 7.297 -5.984 3.435 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.994 -5.538 2.308 1.00 0.00 H new ATOM 806 N GLU A 52 7.285 -1.290 5.818 1.00 0.00 N ATOM 807 CA GLU A 52 6.708 -0.508 6.907 1.00 0.00 C ATOM 808 C GLU A 52 7.372 0.863 7.016 1.00 0.00 C ATOM 809 O GLU A 52 6.700 1.866 7.243 1.00 0.00 O ATOM 810 CB GLU A 52 6.835 -1.263 8.234 1.00 0.00 C ATOM 811 CG GLU A 52 8.271 -1.561 8.635 1.00 0.00 C ATOM 812 CD GLU A 52 8.363 -2.434 9.872 1.00 0.00 C ATOM 813 OE1 GLU A 52 8.279 -1.887 10.991 1.00 0.00 O ATOM 814 OE2 GLU A 52 8.519 -3.664 9.720 1.00 0.00 O ATOM 0 H GLU A 52 7.832 -2.096 6.121 1.00 0.00 H new ATOM 0 HA GLU A 52 5.652 -0.357 6.685 1.00 0.00 H new ATOM 0 HB2 GLU A 52 6.362 -0.677 9.022 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.286 -2.202 8.161 1.00 0.00 H new ATOM 0 HG2 GLU A 52 8.780 -2.055 7.808 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.795 -0.623 8.817 1.00 0.00 H new ATOM 821 N LYS A 53 8.690 0.903 6.859 1.00 0.00 N ATOM 822 CA LYS A 53 9.420 2.163 6.934 1.00 0.00 C ATOM 823 C LYS A 53 8.910 3.128 5.869 1.00 0.00 C ATOM 824 O LYS A 53 8.827 4.338 6.091 1.00 0.00 O ATOM 825 CB LYS A 53 10.920 1.925 6.753 1.00 0.00 C ATOM 826 CG LYS A 53 11.768 3.165 6.986 1.00 0.00 C ATOM 827 CD LYS A 53 13.231 2.918 6.644 1.00 0.00 C ATOM 828 CE LYS A 53 13.856 1.881 7.565 1.00 0.00 C ATOM 829 NZ LYS A 53 13.738 2.267 8.997 1.00 0.00 N ATOM 0 H LYS A 53 9.271 0.084 6.680 1.00 0.00 H new ATOM 0 HA LYS A 53 9.255 2.602 7.918 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.240 1.142 7.441 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.101 1.556 5.743 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.386 3.986 6.380 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.685 3.473 8.028 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.312 2.582 5.610 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.785 3.853 6.720 1.00 0.00 H new ATOM 0 HE2 LYS A 53 13.372 0.917 7.408 1.00 0.00 H new ATOM 0 HE3 LYS A 53 14.908 1.755 7.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.370 1.672 9.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 14.005 3.266 9.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.756 2.133 9.313 1.00 0.00 H new ATOM 843 N TYR A 54 8.564 2.574 4.712 1.00 0.00 N ATOM 844 CA TYR A 54 8.052 3.361 3.598 1.00 0.00 C ATOM 845 C TYR A 54 6.642 3.861 3.898 1.00 0.00 C ATOM 846 O TYR A 54 6.369 5.060 3.829 1.00 0.00 O ATOM 847 CB TYR A 54 8.056 2.512 2.323 1.00 0.00 C ATOM 848 CG TYR A 54 7.404 3.173 1.127 1.00 0.00 C ATOM 849 CD1 TYR A 54 8.105 4.075 0.336 1.00 0.00 C ATOM 850 CD2 TYR A 54 6.089 2.883 0.782 1.00 0.00 C ATOM 851 CE1 TYR A 54 7.514 4.669 -0.764 1.00 0.00 C ATOM 852 CE2 TYR A 54 5.491 3.472 -0.314 1.00 0.00 C ATOM 853 CZ TYR A 54 6.207 4.363 -1.084 1.00 0.00 C ATOM 854 OH TYR A 54 5.616 4.951 -2.180 1.00 0.00 O ATOM 0 H TYR A 54 8.630 1.574 4.521 1.00 0.00 H new ATOM 0 HA TYR A 54 8.696 4.228 3.452 1.00 0.00 H new ATOM 0 HB2 TYR A 54 9.087 2.266 2.069 1.00 0.00 H new ATOM 0 HB3 TYR A 54 7.544 1.571 2.526 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.128 4.316 0.584 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.525 2.184 1.382 1.00 0.00 H new ATOM 0 HE1 TYR A 54 8.072 5.368 -1.369 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.468 3.236 -0.567 1.00 0.00 H new ATOM 0 HH TYR A 54 4.695 4.628 -2.267 1.00 0.00 H new ATOM 864 N LYS A 55 5.753 2.933 4.240 1.00 0.00 N ATOM 865 CA LYS A 55 4.368 3.273 4.542 1.00 0.00 C ATOM 866 C LYS A 55 4.288 4.304 5.667 1.00 0.00 C ATOM 867 O LYS A 55 3.379 5.134 5.696 1.00 0.00 O ATOM 868 CB LYS A 55 3.580 2.011 4.921 1.00 0.00 C ATOM 869 CG LYS A 55 3.773 1.561 6.361 1.00 0.00 C ATOM 870 CD LYS A 55 2.923 0.340 6.676 1.00 0.00 C ATOM 871 CE LYS A 55 3.106 -0.112 8.115 1.00 0.00 C ATOM 872 NZ LYS A 55 2.712 0.945 9.086 1.00 0.00 N ATOM 0 H LYS A 55 5.968 1.939 4.315 1.00 0.00 H new ATOM 0 HA LYS A 55 3.925 3.711 3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.519 2.194 4.749 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.875 1.199 4.256 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.824 1.330 6.534 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.510 2.374 7.037 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.873 0.571 6.497 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.190 -0.474 6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.510 -1.007 8.292 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.148 -0.385 8.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.180 0.516 9.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.565 1.408 9.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.116 1.651 8.608 1.00 0.00 H new ATOM 886 N GLU A 56 5.256 4.252 6.580 1.00 0.00 N ATOM 887 CA GLU A 56 5.292 5.172 7.713 1.00 0.00 C ATOM 888 C GLU A 56 5.883 6.524 7.322 1.00 0.00 C ATOM 889 O GLU A 56 5.462 7.562 7.830 1.00 0.00 O ATOM 890 CB GLU A 56 6.098 4.565 8.864 1.00 0.00 C ATOM 891 CG GLU A 56 5.417 3.375 9.521 1.00 0.00 C ATOM 892 CD GLU A 56 6.257 2.759 10.622 1.00 0.00 C ATOM 893 OE1 GLU A 56 7.148 1.944 10.303 1.00 0.00 O ATOM 894 OE2 GLU A 56 6.025 3.094 11.802 1.00 0.00 O ATOM 0 H GLU A 56 6.025 3.582 6.557 1.00 0.00 H new ATOM 0 HA GLU A 56 4.264 5.335 8.037 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.073 4.254 8.489 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.276 5.333 9.617 1.00 0.00 H new ATOM 0 HG2 GLU A 56 4.459 3.691 9.934 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.205 2.619 8.765 1.00 0.00 H new ATOM 901 N CYS A 57 6.859 6.508 6.420 1.00 0.00 N ATOM 902 CA CYS A 57 7.504 7.740 5.977 1.00 0.00 C ATOM 903 C CYS A 57 6.699 8.418 4.872 1.00 0.00 C ATOM 904 O CYS A 57 6.980 9.557 4.497 1.00 0.00 O ATOM 905 CB CYS A 57 8.924 7.450 5.484 1.00 0.00 C ATOM 906 SG CYS A 57 9.858 8.924 5.011 1.00 0.00 S ATOM 0 H CYS A 57 7.220 5.660 5.983 1.00 0.00 H new ATOM 0 HA CYS A 57 7.552 8.417 6.830 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.469 6.924 6.268 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.869 6.778 4.628 1.00 0.00 H new ATOM 0 HG CYS A 57 9.034 9.867 4.664 1.00 0.00 H new ATOM 912 N MET A 58 5.695 7.715 4.354 1.00 0.00 N ATOM 913 CA MET A 58 4.864 8.255 3.284 1.00 0.00 C ATOM 914 C MET A 58 3.516 8.757 3.796 1.00 0.00 C ATOM 915 O MET A 58 3.065 9.833 3.405 1.00 0.00 O ATOM 916 CB MET A 58 4.648 7.197 2.203 1.00 0.00 C ATOM 917 CG MET A 58 5.922 6.790 1.482 1.00 0.00 C ATOM 918 SD MET A 58 6.429 7.977 0.219 1.00 0.00 S ATOM 919 CE MET A 58 7.358 9.157 1.196 1.00 0.00 C ATOM 0 H MET A 58 5.439 6.775 4.657 1.00 0.00 H new ATOM 0 HA MET A 58 5.393 9.110 2.863 1.00 0.00 H new ATOM 0 HB2 MET A 58 4.200 6.313 2.657 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.934 7.577 1.473 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.725 6.678 2.210 1.00 0.00 H new ATOM 0 HG3 MET A 58 5.774 5.815 1.018 1.00 0.00 H new ATOM 0 HE1 MET A 58 6.788 10.081 1.289 1.00 0.00 H new ATOM 0 HE2 MET A 58 7.542 8.743 2.188 1.00 0.00 H new ATOM 0 HE3 MET A 58 8.310 9.365 0.707 1.00 0.00 H new ATOM 929 N LYS A 59 2.868 7.983 4.664 1.00 0.00 N ATOM 930 CA LYS A 59 1.567 8.378 5.194 1.00 0.00 C ATOM 931 C LYS A 59 1.695 9.579 6.128 1.00 0.00 C ATOM 932 O LYS A 59 0.708 10.253 6.427 1.00 0.00 O ATOM 933 CB LYS A 59 0.888 7.204 5.905 1.00 0.00 C ATOM 934 CG LYS A 59 0.968 7.244 7.424 1.00 0.00 C ATOM 935 CD LYS A 59 2.382 7.000 7.925 1.00 0.00 C ATOM 936 CE LYS A 59 2.446 7.023 9.444 1.00 0.00 C ATOM 937 NZ LYS A 59 1.558 5.995 10.051 1.00 0.00 N ATOM 0 H LYS A 59 3.218 7.090 5.011 1.00 0.00 H new ATOM 0 HA LYS A 59 0.940 8.674 4.353 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -0.161 7.178 5.611 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.340 6.276 5.556 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.619 8.213 7.780 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.300 6.491 7.842 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.738 6.037 7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.049 7.761 7.520 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.473 6.852 9.767 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.158 8.010 9.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.811 5.865 11.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.568 6.306 9.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.674 5.094 9.545 1.00 0.00 H new ATOM 951 N GLY A 60 2.916 9.839 6.584 1.00 0.00 N ATOM 952 CA GLY A 60 3.154 10.956 7.479 1.00 0.00 C ATOM 953 C GLY A 60 2.937 12.296 6.804 1.00 0.00 C ATOM 954 O GLY A 60 2.194 13.138 7.308 1.00 0.00 O ATOM 0 H GLY A 60 3.746 9.295 6.349 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.491 10.875 8.340 1.00 0.00 H new ATOM 0 HA3 GLY A 60 4.175 10.904 7.857 1.00 0.00 H new ATOM 958 N TYR A 61 3.587 12.492 5.662 1.00 0.00 N ATOM 959 CA TYR A 61 3.465 13.738 4.916 1.00 0.00 C ATOM 960 C TYR A 61 3.965 13.559 3.486 1.00 0.00 C ATOM 961 O TYR A 61 4.130 14.530 2.746 1.00 0.00 O ATOM 962 CB TYR A 61 4.249 14.852 5.615 1.00 0.00 C ATOM 963 CG TYR A 61 3.868 16.243 5.159 1.00 0.00 C ATOM 964 CD1 TYR A 61 2.596 16.747 5.390 1.00 0.00 C ATOM 965 CD2 TYR A 61 4.783 17.051 4.493 1.00 0.00 C ATOM 966 CE1 TYR A 61 2.243 18.017 4.974 1.00 0.00 C ATOM 967 CE2 TYR A 61 4.439 18.322 4.073 1.00 0.00 C ATOM 968 CZ TYR A 61 3.169 18.799 4.316 1.00 0.00 C ATOM 969 OH TYR A 61 2.821 20.064 3.899 1.00 0.00 O ATOM 0 H TYR A 61 4.204 11.803 5.233 1.00 0.00 H new ATOM 0 HA TYR A 61 2.412 14.017 4.881 1.00 0.00 H new ATOM 0 HB2 TYR A 61 4.090 14.776 6.691 1.00 0.00 H new ATOM 0 HB3 TYR A 61 5.314 14.700 5.438 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.869 16.136 5.904 1.00 0.00 H new ATOM 0 HD2 TYR A 61 5.779 16.679 4.301 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.249 18.394 5.163 1.00 0.00 H new ATOM 0 HE2 TYR A 61 5.161 18.938 3.557 1.00 0.00 H new ATOM 0 HH TYR A 61 3.586 20.484 3.453 1.00 0.00 H new ATOM 979 N GLY A 62 4.204 12.309 3.102 1.00 0.00 N ATOM 980 CA GLY A 62 4.682 12.022 1.762 1.00 0.00 C ATOM 981 C GLY A 62 3.691 12.436 0.694 1.00 0.00 C ATOM 982 O GLY A 62 3.709 13.580 0.236 1.00 0.00 O ATOM 0 H GLY A 62 4.075 11.489 3.695 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.627 12.540 1.598 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.884 10.955 1.672 1.00 0.00 H new ATOM 986 N PHE A 63 2.818 11.508 0.299 1.00 0.00 N ATOM 987 CA PHE A 63 1.815 11.786 -0.727 1.00 0.00 C ATOM 988 C PHE A 63 0.914 10.577 -0.962 1.00 0.00 C ATOM 989 O PHE A 63 1.386 9.442 -1.034 1.00 0.00 O ATOM 990 CB PHE A 63 2.494 12.194 -2.041 1.00 0.00 C ATOM 991 CG PHE A 63 1.530 12.548 -3.140 1.00 0.00 C ATOM 992 CD1 PHE A 63 0.510 13.460 -2.920 1.00 0.00 C ATOM 993 CD2 PHE A 63 1.649 11.970 -4.395 1.00 0.00 C ATOM 994 CE1 PHE A 63 -0.373 13.790 -3.928 1.00 0.00 C ATOM 995 CE2 PHE A 63 0.767 12.297 -5.409 1.00 0.00 C ATOM 996 CZ PHE A 63 -0.245 13.208 -5.175 1.00 0.00 C ATOM 0 H PHE A 63 2.786 10.560 0.674 1.00 0.00 H new ATOM 0 HA PHE A 63 1.196 12.610 -0.372 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.145 13.048 -1.853 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.131 11.376 -2.379 1.00 0.00 H new ATOM 0 HD1 PHE A 63 0.405 13.918 -1.948 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.438 11.257 -4.582 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -1.163 14.502 -3.743 1.00 0.00 H new ATOM 0 HE2 PHE A 63 0.869 11.841 -6.383 1.00 0.00 H new ATOM 0 HZ PHE A 63 -0.935 13.465 -5.965 1.00 0.00 H new ATOM 1006 N GLU A 64 -0.388 10.835 -1.082 1.00 0.00 N ATOM 1007 CA GLU A 64 -1.371 9.780 -1.315 1.00 0.00 C ATOM 1008 C GLU A 64 -1.369 8.754 -0.176 1.00 0.00 C ATOM 1009 O GLU A 64 -1.565 9.117 0.984 1.00 0.00 O ATOM 1010 CB GLU A 64 -1.114 9.098 -2.664 1.00 0.00 C ATOM 1011 CG GLU A 64 -1.374 10.002 -3.857 1.00 0.00 C ATOM 1012 CD GLU A 64 -2.824 10.435 -3.956 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -3.615 9.718 -4.605 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -3.167 11.491 -3.386 1.00 0.00 O ATOM 0 H GLU A 64 -0.787 11.772 -1.021 1.00 0.00 H new ATOM 0 HA GLU A 64 -2.359 10.240 -1.342 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -0.080 8.753 -2.697 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -1.747 8.214 -2.742 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -0.739 10.885 -3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -1.091 9.481 -4.772 1.00 0.00 H new ATOM 1021 N VAL A 65 -1.149 7.479 -0.513 1.00 0.00 N ATOM 1022 CA VAL A 65 -1.134 6.404 0.479 1.00 0.00 C ATOM 1023 C VAL A 65 -2.518 6.216 1.111 1.00 0.00 C ATOM 1024 O VAL A 65 -3.134 7.183 1.559 1.00 0.00 O ATOM 1025 CB VAL A 65 -0.099 6.670 1.590 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -0.089 5.530 2.598 1.00 0.00 C ATOM 1027 CG2 VAL A 65 1.286 6.876 0.995 1.00 0.00 C ATOM 0 H VAL A 65 -0.979 7.168 -1.469 1.00 0.00 H new ATOM 0 HA VAL A 65 -0.853 5.493 -0.049 1.00 0.00 H new ATOM 0 HB VAL A 65 -0.384 7.583 2.112 1.00 0.00 H new ATOM 0 HG11 VAL A 65 0.648 5.737 3.374 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -1.076 5.436 3.051 1.00 0.00 H new ATOM 0 HG13 VAL A 65 0.168 4.599 2.092 1.00 0.00 H new ATOM 0 HG21 VAL A 65 2.002 7.062 1.796 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.582 5.983 0.444 1.00 0.00 H new ATOM 0 HG23 VAL A 65 1.268 7.730 0.318 1.00 0.00 H new