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 6:sc= 1.21 USER MOD Set 1.2: A 40 ASN :FLIP amide:sc= 0.262 F(o=-1.2,f=1.2) USER MOD Set 1.3: A 47 CYS SG : rot -48:sc= -0.291 USER MOD Set 2.1: A 23 CYS SG : rot -106:sc= -0.798! USER MOD Set 2.2: A 26 CYS SG : rot 37:sc= -0.909 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 180:sc= 0.0688 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -162:sc= -0.0593 (180deg=-0.413) USER MOD Single : A 35 THR OG1 : rot 77:sc= 1.08 USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -165:sc= -0.0247 (180deg=-0.25) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 164:sc= -0.0352 (180deg=-0.338) USER MOD Single : A 57 CYS SG : rot -24:sc= 0.256 USER MOD Single : A 58 MET CE :methyl -174:sc= -1.61 (180deg=-1.78) USER MOD Single : A 59 LYS NZ :NH3+ -128:sc= -0.0887 (180deg=-0.505) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -0.762 4.280 -5.118 1.00 0.00 N ATOM 301 CA PRO A 20 -1.729 5.092 -5.863 1.00 0.00 C ATOM 302 C PRO A 20 -1.148 5.624 -7.171 1.00 0.00 C ATOM 303 O PRO A 20 -1.392 5.072 -8.244 1.00 0.00 O ATOM 304 CB PRO A 20 -2.030 6.246 -4.903 1.00 0.00 C ATOM 305 CG PRO A 20 -0.793 6.389 -4.082 1.00 0.00 C ATOM 306 CD PRO A 20 -0.210 5.006 -3.954 1.00 0.00 C ATOM 0 HA PRO A 20 -2.610 4.519 -6.154 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.253 7.164 -5.446 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -2.896 6.026 -4.279 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.085 7.067 -4.559 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.023 6.807 -3.102 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.880 5.028 -3.976 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -0.500 4.535 -3.015 1.00 0.00 H new ATOM 314 N LYS A 21 -0.379 6.700 -7.064 1.00 0.00 N ATOM 315 CA LYS A 21 0.263 7.318 -8.215 1.00 0.00 C ATOM 316 C LYS A 21 1.630 7.864 -7.806 1.00 0.00 C ATOM 317 O LYS A 21 1.913 9.049 -7.987 1.00 0.00 O ATOM 318 CB LYS A 21 -0.612 8.441 -8.758 1.00 0.00 C ATOM 319 CG LYS A 21 -1.109 9.364 -7.669 1.00 0.00 C ATOM 320 CD LYS A 21 -2.039 10.436 -8.217 1.00 0.00 C ATOM 321 CE LYS A 21 -1.309 11.389 -9.153 1.00 0.00 C ATOM 322 NZ LYS A 21 -2.239 12.351 -9.804 1.00 0.00 N ATOM 0 H LYS A 21 -0.184 7.167 -6.179 1.00 0.00 H new ATOM 0 HA LYS A 21 0.397 6.571 -8.998 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.045 9.018 -9.489 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.465 8.011 -9.283 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.632 8.782 -6.910 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.259 9.837 -7.178 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.865 9.964 -8.750 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.473 10.999 -7.390 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.552 11.938 -8.593 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.786 10.816 -9.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.702 12.982 -10.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.946 11.828 -10.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.720 12.916 -9.075 1.00 0.00 H new ATOM 336 N PRO A 22 2.486 6.986 -7.240 1.00 0.00 N ATOM 337 CA PRO A 22 3.824 7.309 -6.775 1.00 0.00 C ATOM 338 C PRO A 22 4.427 8.530 -7.459 1.00 0.00 C ATOM 339 O PRO A 22 5.056 8.423 -8.512 1.00 0.00 O ATOM 340 CB PRO A 22 4.605 6.032 -7.125 1.00 0.00 C ATOM 341 CG PRO A 22 3.569 4.955 -7.329 1.00 0.00 C ATOM 342 CD PRO A 22 2.227 5.571 -7.024 1.00 0.00 C ATOM 0 HA PRO A 22 3.842 7.576 -5.718 1.00 0.00 H new ATOM 0 HB2 PRO A 22 5.203 6.174 -8.025 1.00 0.00 H new ATOM 0 HB3 PRO A 22 5.294 5.764 -6.324 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.598 4.581 -8.352 1.00 0.00 H new ATOM 0 HG3 PRO A 22 3.761 4.106 -6.674 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.446 5.194 -7.684 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.907 5.366 -6.002 1.00 0.00 H new ATOM 350 N CYS A 23 4.216 9.693 -6.850 1.00 0.00 N ATOM 351 CA CYS A 23 4.737 10.946 -7.386 1.00 0.00 C ATOM 352 C CYS A 23 6.263 10.988 -7.307 1.00 0.00 C ATOM 353 O CYS A 23 6.918 9.950 -7.199 1.00 0.00 O ATOM 354 CB CYS A 23 4.135 12.136 -6.638 1.00 0.00 C ATOM 355 SG CYS A 23 4.409 12.102 -4.853 1.00 0.00 S ATOM 0 H CYS A 23 3.687 9.794 -5.984 1.00 0.00 H new ATOM 0 HA CYS A 23 4.451 11.007 -8.436 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.557 13.056 -7.042 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.062 12.167 -6.829 1.00 0.00 H new ATOM 0 HG CYS A 23 3.300 11.791 -4.250 1.00 0.00 H new ATOM 361 N CYS A 24 6.822 12.194 -7.363 1.00 0.00 N ATOM 362 CA CYS A 24 8.269 12.372 -7.314 1.00 0.00 C ATOM 363 C CYS A 24 8.808 12.283 -5.887 1.00 0.00 C ATOM 364 O CYS A 24 9.999 12.044 -5.685 1.00 0.00 O ATOM 365 CB CYS A 24 8.655 13.717 -7.934 1.00 0.00 C ATOM 366 SG CYS A 24 7.818 15.139 -7.193 1.00 0.00 S ATOM 0 H CYS A 24 6.294 13.063 -7.442 1.00 0.00 H new ATOM 0 HA CYS A 24 8.718 11.562 -7.888 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.732 13.853 -7.839 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.430 13.691 -9.000 1.00 0.00 H new ATOM 0 HG CYS A 24 8.211 16.229 -7.782 1.00 0.00 H new ATOM 372 N VAL A 25 7.936 12.475 -4.900 1.00 0.00 N ATOM 373 CA VAL A 25 8.356 12.418 -3.501 1.00 0.00 C ATOM 374 C VAL A 25 8.815 11.011 -3.125 1.00 0.00 C ATOM 375 O VAL A 25 9.518 10.822 -2.133 1.00 0.00 O ATOM 376 CB VAL A 25 7.226 12.860 -2.544 1.00 0.00 C ATOM 377 CG1 VAL A 25 6.308 11.696 -2.200 1.00 0.00 C ATOM 378 CG2 VAL A 25 7.810 13.478 -1.282 1.00 0.00 C ATOM 0 H VAL A 25 6.944 12.669 -5.040 1.00 0.00 H new ATOM 0 HA VAL A 25 9.190 13.111 -3.395 1.00 0.00 H new ATOM 0 HB VAL A 25 6.627 13.614 -3.054 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.523 12.038 -1.525 1.00 0.00 H new ATOM 0 HG12 VAL A 25 5.857 11.306 -3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.885 10.908 -1.715 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.001 13.784 -0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.438 12.745 -0.775 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.410 14.348 -1.547 1.00 0.00 H new ATOM 388 N CYS A 26 8.412 10.029 -3.927 1.00 0.00 N ATOM 389 CA CYS A 26 8.780 8.639 -3.679 1.00 0.00 C ATOM 390 C CYS A 26 9.432 8.016 -4.912 1.00 0.00 C ATOM 391 O CYS A 26 8.794 7.858 -5.952 1.00 0.00 O ATOM 392 CB CYS A 26 7.547 7.830 -3.271 1.00 0.00 C ATOM 393 SG CYS A 26 6.166 7.954 -4.432 1.00 0.00 S ATOM 0 H CYS A 26 7.831 10.170 -4.753 1.00 0.00 H new ATOM 0 HA CYS A 26 9.504 8.621 -2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.830 6.782 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.214 8.166 -2.289 1.00 0.00 H new ATOM 0 HG CYS A 26 6.624 7.997 -5.648 1.00 0.00 H new ATOM 399 N LYS A 27 10.707 7.665 -4.781 1.00 0.00 N ATOM 400 CA LYS A 27 11.453 7.058 -5.879 1.00 0.00 C ATOM 401 C LYS A 27 12.710 6.327 -5.381 1.00 0.00 C ATOM 402 O LYS A 27 12.922 5.166 -5.731 1.00 0.00 O ATOM 403 CB LYS A 27 11.834 8.117 -6.920 1.00 0.00 C ATOM 404 CG LYS A 27 12.469 7.537 -8.175 1.00 0.00 C ATOM 405 CD LYS A 27 11.493 6.655 -8.941 1.00 0.00 C ATOM 406 CE LYS A 27 12.146 6.030 -10.164 1.00 0.00 C ATOM 407 NZ LYS A 27 11.213 5.120 -10.886 1.00 0.00 N ATOM 0 H LYS A 27 11.246 7.790 -3.924 1.00 0.00 H new ATOM 0 HA LYS A 27 10.802 6.318 -6.345 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.942 8.677 -7.200 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.526 8.827 -6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.810 8.348 -8.819 1.00 0.00 H new ATOM 0 HG3 LYS A 27 13.349 6.955 -7.902 1.00 0.00 H new ATOM 0 HD2 LYS A 27 11.120 5.869 -8.285 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.632 7.247 -9.250 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.481 6.817 -10.839 1.00 0.00 H new ATOM 0 HE3 LYS A 27 13.032 5.474 -9.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 11.695 4.714 -11.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.913 4.354 -10.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.379 5.656 -11.200 1.00 0.00 H new ATOM 421 N PRO A 28 13.568 6.983 -4.562 1.00 0.00 N ATOM 422 CA PRO A 28 14.796 6.352 -4.050 1.00 0.00 C ATOM 423 C PRO A 28 14.523 5.110 -3.207 1.00 0.00 C ATOM 424 O PRO A 28 15.048 4.033 -3.494 1.00 0.00 O ATOM 425 CB PRO A 28 15.442 7.445 -3.188 1.00 0.00 C ATOM 426 CG PRO A 28 14.346 8.407 -2.889 1.00 0.00 C ATOM 427 CD PRO A 28 13.431 8.370 -4.078 1.00 0.00 C ATOM 0 HA PRO A 28 15.427 6.004 -4.867 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.860 7.028 -2.272 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.260 7.933 -3.719 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.816 8.125 -1.979 1.00 0.00 H new ATOM 0 HG3 PRO A 28 14.740 9.411 -2.730 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.402 8.601 -3.802 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.728 9.093 -4.838 1.00 0.00 H new ATOM 435 N GLU A 29 13.705 5.259 -2.167 1.00 0.00 N ATOM 436 CA GLU A 29 13.377 4.139 -1.290 1.00 0.00 C ATOM 437 C GLU A 29 12.772 2.988 -2.086 1.00 0.00 C ATOM 438 O GLU A 29 12.945 1.820 -1.737 1.00 0.00 O ATOM 439 CB GLU A 29 12.415 4.574 -0.180 1.00 0.00 C ATOM 440 CG GLU A 29 11.078 5.089 -0.688 1.00 0.00 C ATOM 441 CD GLU A 29 11.174 6.488 -1.260 1.00 0.00 C ATOM 442 OE1 GLU A 29 11.030 7.457 -0.485 1.00 0.00 O ATOM 443 OE2 GLU A 29 11.392 6.614 -2.480 1.00 0.00 O ATOM 0 H GLU A 29 13.259 6.140 -1.912 1.00 0.00 H new ATOM 0 HA GLU A 29 14.303 3.796 -0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.238 3.729 0.485 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.891 5.354 0.415 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.699 4.412 -1.454 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.356 5.083 0.129 1.00 0.00 H new ATOM 450 N LYS A 30 12.060 3.328 -3.156 1.00 0.00 N ATOM 451 CA LYS A 30 11.438 2.322 -4.009 1.00 0.00 C ATOM 452 C LYS A 30 12.505 1.465 -4.679 1.00 0.00 C ATOM 453 O LYS A 30 12.388 0.241 -4.740 1.00 0.00 O ATOM 454 CB LYS A 30 10.563 2.993 -5.070 1.00 0.00 C ATOM 455 CG LYS A 30 9.837 2.008 -5.974 1.00 0.00 C ATOM 456 CD LYS A 30 8.975 2.724 -7.001 1.00 0.00 C ATOM 457 CE LYS A 30 7.771 3.388 -6.354 1.00 0.00 C ATOM 458 NZ LYS A 30 6.865 2.394 -5.718 1.00 0.00 N ATOM 0 H LYS A 30 11.900 4.291 -3.452 1.00 0.00 H new ATOM 0 HA LYS A 30 10.810 1.682 -3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.828 3.628 -4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.186 3.645 -5.683 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.565 1.377 -6.485 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.213 1.350 -5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.572 3.476 -7.518 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.638 2.012 -7.754 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.110 4.103 -5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.220 3.953 -7.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.932 2.825 -5.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.764 1.567 -6.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.265 2.094 -4.806 1.00 0.00 H new ATOM 472 N GLU A 31 13.546 2.123 -5.180 1.00 0.00 N ATOM 473 CA GLU A 31 14.644 1.431 -5.840 1.00 0.00 C ATOM 474 C GLU A 31 15.406 0.569 -4.839 1.00 0.00 C ATOM 475 O GLU A 31 15.895 -0.509 -5.177 1.00 0.00 O ATOM 476 CB GLU A 31 15.587 2.441 -6.496 1.00 0.00 C ATOM 477 CG GLU A 31 16.744 1.800 -7.245 1.00 0.00 C ATOM 478 CD GLU A 31 16.283 0.907 -8.379 1.00 0.00 C ATOM 479 OE1 GLU A 31 16.030 1.430 -9.484 1.00 0.00 O ATOM 480 OE2 GLU A 31 16.172 -0.318 -8.160 1.00 0.00 O ATOM 0 H GLU A 31 13.651 3.137 -5.140 1.00 0.00 H new ATOM 0 HA GLU A 31 14.233 0.783 -6.614 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.017 3.061 -7.188 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.986 3.104 -5.728 1.00 0.00 H new ATOM 0 HG2 GLU A 31 17.391 2.581 -7.643 1.00 0.00 H new ATOM 0 HG3 GLU A 31 17.343 1.215 -6.548 1.00 0.00 H new ATOM 487 N GLU A 32 15.504 1.054 -3.604 1.00 0.00 N ATOM 488 CA GLU A 32 16.197 0.325 -2.549 1.00 0.00 C ATOM 489 C GLU A 32 15.439 -0.951 -2.198 1.00 0.00 C ATOM 490 O GLU A 32 16.043 -1.987 -1.916 1.00 0.00 O ATOM 491 CB GLU A 32 16.345 1.198 -1.301 1.00 0.00 C ATOM 492 CG GLU A 32 17.179 2.449 -1.522 1.00 0.00 C ATOM 493 CD GLU A 32 17.316 3.284 -0.265 1.00 0.00 C ATOM 494 OE1 GLU A 32 16.462 4.166 -0.041 1.00 0.00 O ATOM 495 OE2 GLU A 32 18.279 3.053 0.498 1.00 0.00 O ATOM 0 H GLU A 32 15.112 1.949 -3.311 1.00 0.00 H new ATOM 0 HA GLU A 32 17.189 0.060 -2.914 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.354 1.490 -0.954 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.799 0.606 -0.507 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.170 2.164 -1.875 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.723 3.052 -2.307 1.00 0.00 H new ATOM 502 N ARG A 33 14.113 -0.867 -2.221 1.00 0.00 N ATOM 503 CA ARG A 33 13.267 -2.011 -1.906 1.00 0.00 C ATOM 504 C ARG A 33 13.369 -3.075 -2.993 1.00 0.00 C ATOM 505 O ARG A 33 13.506 -4.262 -2.702 1.00 0.00 O ATOM 506 CB ARG A 33 11.812 -1.568 -1.745 1.00 0.00 C ATOM 507 CG ARG A 33 10.864 -2.701 -1.384 1.00 0.00 C ATOM 508 CD ARG A 33 9.412 -2.274 -1.520 1.00 0.00 C ATOM 509 NE ARG A 33 9.083 -1.881 -2.889 1.00 0.00 N ATOM 510 CZ ARG A 33 7.909 -2.118 -3.466 1.00 0.00 C ATOM 511 NH1 ARG A 33 6.953 -2.750 -2.798 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.691 -1.724 -4.713 1.00 0.00 N ATOM 0 H ARG A 33 13.601 -0.017 -2.455 1.00 0.00 H new ATOM 0 HA ARG A 33 13.614 -2.441 -0.966 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.758 -0.801 -0.972 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.477 -1.108 -2.674 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.055 -3.557 -2.031 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.055 -3.025 -0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.763 -3.094 -1.212 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.215 -1.440 -0.846 1.00 0.00 H new ATOM 0 HE ARG A 33 9.796 -1.396 -3.434 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.118 -3.056 -1.839 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.053 -2.930 -3.243 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.424 -1.239 -5.230 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.790 -1.906 -5.155 1.00 0.00 H new ATOM 526 N ASP A 34 13.298 -2.641 -4.248 1.00 0.00 N ATOM 527 CA ASP A 34 13.384 -3.557 -5.379 1.00 0.00 C ATOM 528 C ASP A 34 14.727 -4.279 -5.388 1.00 0.00 C ATOM 529 O ASP A 34 14.791 -5.491 -5.600 1.00 0.00 O ATOM 530 CB ASP A 34 13.187 -2.798 -6.692 1.00 0.00 C ATOM 531 CG ASP A 34 13.246 -3.711 -7.901 1.00 0.00 C ATOM 532 OD1 ASP A 34 12.195 -4.276 -8.270 1.00 0.00 O ATOM 533 OD2 ASP A 34 14.343 -3.861 -8.479 1.00 0.00 O ATOM 0 H ASP A 34 13.181 -1.661 -4.507 1.00 0.00 H new ATOM 0 HA ASP A 34 12.593 -4.300 -5.278 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.224 -2.287 -6.672 1.00 0.00 H new ATOM 0 HB3 ASP A 34 13.954 -2.029 -6.783 1.00 0.00 H new ATOM 538 N THR A 35 15.798 -3.528 -5.152 1.00 0.00 N ATOM 539 CA THR A 35 17.140 -4.096 -5.128 1.00 0.00 C ATOM 540 C THR A 35 17.285 -5.100 -3.990 1.00 0.00 C ATOM 541 O THR A 35 17.896 -6.156 -4.153 1.00 0.00 O ATOM 542 CB THR A 35 18.212 -2.999 -4.974 1.00 0.00 C ATOM 543 OG1 THR A 35 18.079 -2.034 -6.025 1.00 0.00 O ATOM 544 CG2 THR A 35 19.611 -3.596 -5.006 1.00 0.00 C ATOM 0 H THR A 35 15.762 -2.524 -4.975 1.00 0.00 H new ATOM 0 HA THR A 35 17.290 -4.604 -6.081 1.00 0.00 H new ATOM 0 HB THR A 35 18.064 -2.513 -4.010 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.327 -1.437 -5.828 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.348 -2.801 -4.895 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.721 -4.309 -4.189 1.00 0.00 H new ATOM 0 HG23 THR A 35 19.767 -4.106 -5.956 1.00 0.00 H new ATOM 552 N CYS A 36 16.714 -4.764 -2.838 1.00 0.00 N ATOM 553 CA CYS A 36 16.777 -5.634 -1.669 1.00 0.00 C ATOM 554 C CYS A 36 16.108 -6.974 -1.951 1.00 0.00 C ATOM 555 O CYS A 36 16.637 -8.029 -1.602 1.00 0.00 O ATOM 556 CB CYS A 36 16.109 -4.956 -0.471 1.00 0.00 C ATOM 557 SG CYS A 36 15.991 -6.001 1.000 1.00 0.00 S ATOM 0 H CYS A 36 16.202 -3.895 -2.689 1.00 0.00 H new ATOM 0 HA CYS A 36 17.826 -5.817 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.668 -4.055 -0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.107 -4.639 -0.759 1.00 0.00 H new ATOM 0 HG CYS A 36 16.632 -7.113 0.795 1.00 0.00 H new ATOM 563 N ILE A 37 14.946 -6.926 -2.592 1.00 0.00 N ATOM 564 CA ILE A 37 14.199 -8.134 -2.922 1.00 0.00 C ATOM 565 C ILE A 37 14.848 -8.883 -4.082 1.00 0.00 C ATOM 566 O ILE A 37 14.677 -10.094 -4.226 1.00 0.00 O ATOM 567 CB ILE A 37 12.737 -7.800 -3.286 1.00 0.00 C ATOM 568 CG1 ILE A 37 12.067 -7.037 -2.142 1.00 0.00 C ATOM 569 CG2 ILE A 37 11.961 -9.071 -3.605 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.701 -6.487 -2.495 1.00 0.00 C ATOM 0 H ILE A 37 14.499 -6.060 -2.894 1.00 0.00 H new ATOM 0 HA ILE A 37 14.210 -8.771 -2.037 1.00 0.00 H new ATOM 0 HB ILE A 37 12.737 -7.167 -4.173 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.971 -7.700 -1.282 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.713 -6.213 -1.839 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.932 -8.815 -3.859 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.427 -9.580 -4.448 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.967 -9.729 -2.736 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.288 -5.959 -1.635 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.792 -5.798 -3.335 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.038 -7.308 -2.769 1.00 0.00 H new ATOM 582 N LEU A 38 15.599 -8.157 -4.903 1.00 0.00 N ATOM 583 CA LEU A 38 16.270 -8.752 -6.054 1.00 0.00 C ATOM 584 C LEU A 38 17.427 -9.649 -5.619 1.00 0.00 C ATOM 585 O LEU A 38 17.510 -10.808 -6.025 1.00 0.00 O ATOM 586 CB LEU A 38 16.782 -7.652 -6.989 1.00 0.00 C ATOM 587 CG LEU A 38 16.779 -7.998 -8.483 1.00 0.00 C ATOM 588 CD1 LEU A 38 17.685 -9.188 -8.769 1.00 0.00 C ATOM 589 CD2 LEU A 38 15.363 -8.279 -8.962 1.00 0.00 C ATOM 0 H LEU A 38 15.759 -7.156 -4.793 1.00 0.00 H new ATOM 0 HA LEU A 38 15.546 -9.369 -6.585 1.00 0.00 H new ATOM 0 HB2 LEU A 38 16.173 -6.760 -6.840 1.00 0.00 H new ATOM 0 HB3 LEU A 38 17.800 -7.395 -6.696 1.00 0.00 H new ATOM 0 HG LEU A 38 17.167 -7.139 -9.030 1.00 0.00 H new ATOM 0 HD11 LEU A 38 17.665 -9.413 -9.835 1.00 0.00 H new ATOM 0 HD12 LEU A 38 18.705 -8.949 -8.468 1.00 0.00 H new ATOM 0 HD13 LEU A 38 17.335 -10.055 -8.209 1.00 0.00 H new ATOM 0 HD21 LEU A 38 15.380 -8.523 -10.024 1.00 0.00 H new ATOM 0 HD22 LEU A 38 14.950 -9.119 -8.404 1.00 0.00 H new ATOM 0 HD23 LEU A 38 14.743 -7.397 -8.802 1.00 0.00 H new ATOM 601 N PHE A 39 18.317 -9.108 -4.795 1.00 0.00 N ATOM 602 CA PHE A 39 19.475 -9.859 -4.315 1.00 0.00 C ATOM 603 C PHE A 39 19.081 -10.884 -3.255 1.00 0.00 C ATOM 604 O PHE A 39 19.560 -12.018 -3.274 1.00 0.00 O ATOM 605 CB PHE A 39 20.529 -8.903 -3.751 1.00 0.00 C ATOM 606 CG PHE A 39 21.278 -8.143 -4.810 1.00 0.00 C ATOM 607 CD1 PHE A 39 20.660 -7.125 -5.520 1.00 0.00 C ATOM 608 CD2 PHE A 39 22.600 -8.445 -5.094 1.00 0.00 C ATOM 609 CE1 PHE A 39 21.347 -6.424 -6.493 1.00 0.00 C ATOM 610 CE2 PHE A 39 23.293 -7.747 -6.065 1.00 0.00 C ATOM 611 CZ PHE A 39 22.664 -6.736 -6.766 1.00 0.00 C ATOM 0 H PHE A 39 18.260 -8.152 -4.444 1.00 0.00 H new ATOM 0 HA PHE A 39 19.894 -10.399 -5.164 1.00 0.00 H new ATOM 0 HB2 PHE A 39 20.043 -8.194 -3.081 1.00 0.00 H new ATOM 0 HB3 PHE A 39 21.240 -9.472 -3.152 1.00 0.00 H new ATOM 0 HD1 PHE A 39 19.630 -6.877 -5.310 1.00 0.00 H new ATOM 0 HD2 PHE A 39 23.095 -9.236 -4.550 1.00 0.00 H new ATOM 0 HE1 PHE A 39 20.854 -5.633 -7.039 1.00 0.00 H new ATOM 0 HE2 PHE A 39 24.324 -7.991 -6.275 1.00 0.00 H new ATOM 0 HZ PHE A 39 23.202 -6.190 -7.527 1.00 0.00 H new ATOM 621 N ASN A 40 18.210 -10.485 -2.334 1.00 0.00 N ATOM 622 CA ASN A 40 17.768 -11.382 -1.269 1.00 0.00 C ATOM 623 C ASN A 40 16.784 -12.423 -1.794 1.00 0.00 C ATOM 624 O ASN A 40 17.070 -13.619 -1.784 1.00 0.00 O ATOM 625 CB ASN A 40 17.127 -10.586 -0.130 1.00 0.00 C ATOM 626 CG ASN A 40 18.113 -9.660 0.555 1.00 0.00 C ATOM 627 OD1 ASN A 40 17.610 -8.558 1.097 1.00 0.00 O flip ATOM 628 ND2 ASN A 40 19.312 -9.933 0.598 1.00 0.00 N flip ATOM 0 H ASN A 40 17.798 -9.553 -2.302 1.00 0.00 H new ATOM 0 HA ASN A 40 18.647 -11.904 -0.889 1.00 0.00 H new ATOM 0 HB2 ASN A 40 16.296 -10.001 -0.523 1.00 0.00 H new ATOM 0 HB3 ASN A 40 16.712 -11.277 0.604 1.00 0.00 H new ATOM 0 HD21 ASN A 40 19.655 -10.792 0.168 1.00 0.00 H new ATOM 0 HD22 ASN A 40 19.963 -9.301 1.064 1.00 0.00 H new ATOM 635 N GLY A 41 15.624 -11.958 -2.253 1.00 0.00 N ATOM 636 CA GLY A 41 14.616 -12.864 -2.772 1.00 0.00 C ATOM 637 C GLY A 41 13.335 -12.821 -1.971 1.00 0.00 C ATOM 638 O GLY A 41 12.534 -13.754 -2.020 1.00 0.00 O ATOM 0 H GLY A 41 15.366 -10.971 -2.274 1.00 0.00 H new ATOM 0 HA2 GLY A 41 14.401 -12.608 -3.810 1.00 0.00 H new ATOM 0 HA3 GLY A 41 15.009 -13.881 -2.769 1.00 0.00 H new ATOM 642 N GLN A 42 13.153 -11.734 -1.227 1.00 0.00 N ATOM 643 CA GLN A 42 11.971 -11.549 -0.387 1.00 0.00 C ATOM 644 C GLN A 42 11.931 -12.585 0.739 1.00 0.00 C ATOM 645 O GLN A 42 11.100 -12.499 1.644 1.00 0.00 O ATOM 646 CB GLN A 42 10.685 -11.606 -1.233 1.00 0.00 C ATOM 647 CG GLN A 42 9.858 -12.871 -1.043 1.00 0.00 C ATOM 648 CD GLN A 42 8.576 -12.859 -1.856 1.00 0.00 C ATOM 649 OE1 GLN A 42 8.008 -11.800 -2.127 1.00 0.00 O ATOM 650 NE2 GLN A 42 8.109 -14.040 -2.244 1.00 0.00 N ATOM 0 H GLN A 42 13.816 -10.960 -1.188 1.00 0.00 H new ATOM 0 HA GLN A 42 12.033 -10.561 0.069 1.00 0.00 H new ATOM 0 HB2 GLN A 42 10.066 -10.743 -0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 42 10.954 -11.518 -2.286 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.456 -13.737 -1.327 1.00 0.00 H new ATOM 0 HG3 GLN A 42 9.613 -12.985 0.013 1.00 0.00 H new ATOM 0 HE21 GLN A 42 8.611 -14.893 -1.998 1.00 0.00 H new ATOM 0 HE22 GLN A 42 7.248 -14.094 -2.788 1.00 0.00 H new ATOM 659 N ASP A 43 12.842 -13.556 0.686 1.00 0.00 N ATOM 660 CA ASP A 43 12.904 -14.602 1.704 1.00 0.00 C ATOM 661 C ASP A 43 13.685 -14.129 2.926 1.00 0.00 C ATOM 662 O ASP A 43 13.957 -14.908 3.840 1.00 0.00 O ATOM 663 CB ASP A 43 13.545 -15.866 1.129 1.00 0.00 C ATOM 664 CG ASP A 43 14.966 -15.631 0.654 1.00 0.00 C ATOM 665 OD1 ASP A 43 15.139 -15.120 -0.472 1.00 0.00 O ATOM 666 OD2 ASP A 43 15.906 -15.960 1.408 1.00 0.00 O ATOM 0 H ASP A 43 13.545 -13.639 -0.049 1.00 0.00 H new ATOM 0 HA ASP A 43 11.885 -14.831 2.016 1.00 0.00 H new ATOM 0 HB2 ASP A 43 13.544 -16.648 1.888 1.00 0.00 H new ATOM 0 HB3 ASP A 43 12.942 -16.229 0.297 1.00 0.00 H new ATOM 671 N SER A 44 14.043 -12.847 2.936 1.00 0.00 N ATOM 672 CA SER A 44 14.792 -12.268 4.047 1.00 0.00 C ATOM 673 C SER A 44 13.921 -11.310 4.854 1.00 0.00 C ATOM 674 O SER A 44 13.711 -10.163 4.457 1.00 0.00 O ATOM 675 CB SER A 44 16.029 -11.535 3.526 1.00 0.00 C ATOM 676 OG SER A 44 16.762 -10.949 4.588 1.00 0.00 O ATOM 0 H SER A 44 13.826 -12.190 2.187 1.00 0.00 H new ATOM 0 HA SER A 44 15.107 -13.080 4.702 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.666 -12.232 2.982 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.726 -10.762 2.819 1.00 0.00 H new ATOM 0 HG SER A 44 17.548 -10.488 4.228 1.00 0.00 H new ATOM 682 N GLU A 45 13.412 -11.791 5.988 1.00 0.00 N ATOM 683 CA GLU A 45 12.561 -10.983 6.857 1.00 0.00 C ATOM 684 C GLU A 45 11.326 -10.495 6.102 1.00 0.00 C ATOM 685 O GLU A 45 10.652 -9.557 6.528 1.00 0.00 O ATOM 686 CB GLU A 45 13.348 -9.794 7.417 1.00 0.00 C ATOM 687 CG GLU A 45 12.674 -9.112 8.597 1.00 0.00 C ATOM 688 CD GLU A 45 12.444 -10.055 9.762 1.00 0.00 C ATOM 689 OE1 GLU A 45 11.374 -10.698 9.804 1.00 0.00 O ATOM 690 OE2 GLU A 45 13.334 -10.150 10.634 1.00 0.00 O ATOM 0 H GLU A 45 13.576 -12.739 6.326 1.00 0.00 H new ATOM 0 HA GLU A 45 12.230 -11.606 7.688 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.336 -10.137 7.724 1.00 0.00 H new ATOM 0 HB3 GLU A 45 13.496 -9.062 6.623 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.289 -8.275 8.928 1.00 0.00 H new ATOM 0 HG3 GLU A 45 11.718 -8.698 8.275 1.00 0.00 H new ATOM 697 N LYS A 46 11.037 -11.145 4.976 1.00 0.00 N ATOM 698 CA LYS A 46 9.886 -10.790 4.149 1.00 0.00 C ATOM 699 C LYS A 46 10.003 -9.364 3.619 1.00 0.00 C ATOM 700 O LYS A 46 9.067 -8.842 3.012 1.00 0.00 O ATOM 701 CB LYS A 46 8.587 -10.949 4.941 1.00 0.00 C ATOM 702 CG LYS A 46 8.294 -12.384 5.349 1.00 0.00 C ATOM 703 CD LYS A 46 8.068 -13.277 4.139 1.00 0.00 C ATOM 704 CE LYS A 46 7.897 -14.729 4.549 1.00 0.00 C ATOM 705 NZ LYS A 46 9.144 -15.288 5.142 1.00 0.00 N ATOM 0 H LYS A 46 11.587 -11.924 4.615 1.00 0.00 H new ATOM 0 HA LYS A 46 9.868 -11.470 3.297 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.639 -10.329 5.836 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.758 -10.574 4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.125 -12.772 5.938 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.412 -12.408 5.989 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.183 -12.943 3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.912 -13.187 3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.084 -14.809 5.270 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.611 -15.321 3.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.078 -16.325 5.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.960 -15.011 4.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.265 -14.919 6.107 1.00 0.00 H new ATOM 719 N CYS A 47 11.156 -8.741 3.850 1.00 0.00 N ATOM 720 CA CYS A 47 11.398 -7.374 3.396 1.00 0.00 C ATOM 721 C CYS A 47 10.305 -6.431 3.893 1.00 0.00 C ATOM 722 O CYS A 47 10.059 -5.380 3.300 1.00 0.00 O ATOM 723 CB CYS A 47 11.477 -7.335 1.867 1.00 0.00 C ATOM 724 SG CYS A 47 12.053 -5.758 1.194 1.00 0.00 S ATOM 0 H CYS A 47 11.939 -9.162 4.350 1.00 0.00 H new ATOM 0 HA CYS A 47 12.349 -7.039 3.811 1.00 0.00 H new ATOM 0 HB2 CYS A 47 12.145 -8.127 1.529 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.491 -7.553 1.458 1.00 0.00 H new ATOM 0 HG CYS A 47 11.401 -4.783 1.754 1.00 0.00 H new ATOM 730 N LYS A 48 9.654 -6.809 4.989 1.00 0.00 N ATOM 731 CA LYS A 48 8.588 -5.997 5.562 1.00 0.00 C ATOM 732 C LYS A 48 9.152 -4.726 6.189 1.00 0.00 C ATOM 733 O LYS A 48 8.424 -3.761 6.419 1.00 0.00 O ATOM 734 CB LYS A 48 7.809 -6.795 6.610 1.00 0.00 C ATOM 735 CG LYS A 48 6.601 -6.054 7.162 1.00 0.00 C ATOM 736 CD LYS A 48 5.865 -6.874 8.211 1.00 0.00 C ATOM 737 CE LYS A 48 6.656 -6.968 9.506 1.00 0.00 C ATOM 738 NZ LYS A 48 5.911 -7.715 10.556 1.00 0.00 N ATOM 0 H LYS A 48 9.847 -7.672 5.497 1.00 0.00 H new ATOM 0 HA LYS A 48 7.909 -5.716 4.757 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.478 -7.735 6.168 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.477 -7.048 7.433 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.923 -5.109 7.600 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.920 -5.812 6.346 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.893 -6.423 8.410 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.678 -7.876 7.825 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.609 -7.462 9.315 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.884 -5.965 9.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.483 -7.758 11.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.013 -7.230 10.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.715 -8.680 10.223 1.00 0.00 H new ATOM 752 N GLU A 49 10.452 -4.735 6.466 1.00 0.00 N ATOM 753 CA GLU A 49 11.113 -3.581 7.068 1.00 0.00 C ATOM 754 C GLU A 49 10.976 -2.351 6.178 1.00 0.00 C ATOM 755 O GLU A 49 10.627 -1.268 6.648 1.00 0.00 O ATOM 756 CB GLU A 49 12.592 -3.887 7.315 1.00 0.00 C ATOM 757 CG GLU A 49 13.370 -2.713 7.890 1.00 0.00 C ATOM 758 CD GLU A 49 12.863 -2.288 9.253 1.00 0.00 C ATOM 759 OE1 GLU A 49 11.939 -1.448 9.309 1.00 0.00 O ATOM 760 OE2 GLU A 49 13.389 -2.794 10.267 1.00 0.00 O ATOM 0 H GLU A 49 11.068 -5.527 6.284 1.00 0.00 H new ATOM 0 HA GLU A 49 10.629 -3.371 8.022 1.00 0.00 H new ATOM 0 HB2 GLU A 49 12.670 -4.733 7.998 1.00 0.00 H new ATOM 0 HB3 GLU A 49 13.053 -4.192 6.376 1.00 0.00 H new ATOM 0 HG2 GLU A 49 14.423 -2.983 7.966 1.00 0.00 H new ATOM 0 HG3 GLU A 49 13.306 -1.869 7.204 1.00 0.00 H new ATOM 767 N PHE A 50 11.252 -2.524 4.889 1.00 0.00 N ATOM 768 CA PHE A 50 11.161 -1.428 3.933 1.00 0.00 C ATOM 769 C PHE A 50 9.711 -0.996 3.737 1.00 0.00 C ATOM 770 O PHE A 50 9.432 0.179 3.500 1.00 0.00 O ATOM 771 CB PHE A 50 11.774 -1.838 2.593 1.00 0.00 C ATOM 772 CG PHE A 50 13.270 -1.963 2.633 1.00 0.00 C ATOM 773 CD1 PHE A 50 13.871 -3.139 3.053 1.00 0.00 C ATOM 774 CD2 PHE A 50 14.077 -0.903 2.252 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.248 -3.255 3.091 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.454 -1.012 2.289 1.00 0.00 C ATOM 777 CZ PHE A 50 16.040 -2.190 2.710 1.00 0.00 C ATOM 0 H PHE A 50 11.541 -3.414 4.483 1.00 0.00 H new ATOM 0 HA PHE A 50 11.720 -0.582 4.333 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.346 -2.791 2.283 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.499 -1.103 1.836 1.00 0.00 H new ATOM 0 HD1 PHE A 50 13.256 -3.975 3.354 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.624 0.020 1.922 1.00 0.00 H new ATOM 0 HE1 PHE A 50 15.704 -4.178 3.418 1.00 0.00 H new ATOM 0 HE2 PHE A 50 16.071 -0.178 1.989 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.116 -2.278 2.741 1.00 0.00 H new ATOM 787 N ILE A 51 8.796 -1.954 3.834 1.00 0.00 N ATOM 788 CA ILE A 51 7.375 -1.672 3.672 1.00 0.00 C ATOM 789 C ILE A 51 6.869 -0.758 4.784 1.00 0.00 C ATOM 790 O ILE A 51 6.130 0.194 4.531 1.00 0.00 O ATOM 791 CB ILE A 51 6.544 -2.971 3.667 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.000 -3.888 2.529 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.059 -2.655 3.539 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.337 -5.248 2.541 1.00 0.00 C ATOM 0 H ILE A 51 9.013 -2.932 4.024 1.00 0.00 H new ATOM 0 HA ILE A 51 7.255 -1.171 2.712 1.00 0.00 H new ATOM 0 HB ILE A 51 6.702 -3.489 4.613 1.00 0.00 H new ATOM 0 HG12 ILE A 51 6.792 -3.401 1.576 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.080 -4.020 2.591 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.488 -3.584 3.537 1.00 0.00 H new ATOM 0 HG22 ILE A 51 4.745 -2.037 4.380 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.880 -2.118 2.608 1.00 0.00 H new ATOM 0 HD11 ILE A 51 6.709 -5.842 1.706 1.00 0.00 H new ATOM 0 HD12 ILE A 51 6.565 -5.756 3.478 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.258 -5.127 2.447 1.00 0.00 H new ATOM 806 N GLU A 52 7.271 -1.056 6.017 1.00 0.00 N ATOM 807 CA GLU A 52 6.859 -0.263 7.169 1.00 0.00 C ATOM 808 C GLU A 52 7.500 1.122 7.137 1.00 0.00 C ATOM 809 O GLU A 52 6.821 2.131 7.321 1.00 0.00 O ATOM 810 CB GLU A 52 7.230 -0.980 8.470 1.00 0.00 C ATOM 811 CG GLU A 52 6.479 -2.283 8.689 1.00 0.00 C ATOM 812 CD GLU A 52 4.988 -2.073 8.874 1.00 0.00 C ATOM 813 OE1 GLU A 52 4.562 -1.828 10.023 1.00 0.00 O ATOM 814 OE2 GLU A 52 4.248 -2.152 7.872 1.00 0.00 O ATOM 0 H GLU A 52 7.882 -1.841 6.243 1.00 0.00 H new ATOM 0 HA GLU A 52 5.777 -0.143 7.125 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.301 -1.185 8.468 1.00 0.00 H new ATOM 0 HB3 GLU A 52 7.034 -0.313 9.310 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.646 -2.942 7.837 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.883 -2.788 9.567 1.00 0.00 H new ATOM 821 N LYS A 53 8.811 1.165 6.909 1.00 0.00 N ATOM 822 CA LYS A 53 9.535 2.431 6.850 1.00 0.00 C ATOM 823 C LYS A 53 8.938 3.336 5.780 1.00 0.00 C ATOM 824 O LYS A 53 8.854 4.553 5.951 1.00 0.00 O ATOM 825 CB LYS A 53 11.020 2.189 6.564 1.00 0.00 C ATOM 826 CG LYS A 53 11.755 1.492 7.698 1.00 0.00 C ATOM 827 CD LYS A 53 11.728 2.320 8.974 1.00 0.00 C ATOM 828 CE LYS A 53 12.466 1.625 10.107 1.00 0.00 C ATOM 829 NZ LYS A 53 12.417 2.416 11.367 1.00 0.00 N ATOM 0 H LYS A 53 9.392 0.339 6.763 1.00 0.00 H new ATOM 0 HA LYS A 53 9.442 2.923 7.818 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.114 1.589 5.659 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.503 3.145 6.363 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.299 0.520 7.885 1.00 0.00 H new ATOM 0 HG3 LYS A 53 12.788 1.308 7.404 1.00 0.00 H new ATOM 0 HD2 LYS A 53 12.181 3.293 8.787 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.695 2.501 9.269 1.00 0.00 H new ATOM 0 HE2 LYS A 53 12.027 0.642 10.278 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.505 1.464 9.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 12.931 1.909 12.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 12.859 3.345 11.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 11.427 2.548 11.656 1.00 0.00 H new ATOM 843 N TYR A 54 8.523 2.727 4.675 1.00 0.00 N ATOM 844 CA TYR A 54 7.920 3.463 3.573 1.00 0.00 C ATOM 845 C TYR A 54 6.567 4.028 3.989 1.00 0.00 C ATOM 846 O TYR A 54 6.334 5.236 3.920 1.00 0.00 O ATOM 847 CB TYR A 54 7.758 2.543 2.358 1.00 0.00 C ATOM 848 CG TYR A 54 7.061 3.193 1.183 1.00 0.00 C ATOM 849 CD1 TYR A 54 7.781 3.887 0.221 1.00 0.00 C ATOM 850 CD2 TYR A 54 5.682 3.106 1.036 1.00 0.00 C ATOM 851 CE1 TYR A 54 7.147 4.480 -0.854 1.00 0.00 C ATOM 852 CE2 TYR A 54 5.042 3.695 -0.036 1.00 0.00 C ATOM 853 CZ TYR A 54 5.778 4.380 -0.977 1.00 0.00 C ATOM 854 OH TYR A 54 5.143 4.969 -2.047 1.00 0.00 O ATOM 0 H TYR A 54 8.594 1.721 4.520 1.00 0.00 H new ATOM 0 HA TYR A 54 8.574 4.293 3.305 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.743 2.202 2.040 1.00 0.00 H new ATOM 0 HB3 TYR A 54 7.196 1.659 2.657 1.00 0.00 H new ATOM 0 HD1 TYR A 54 8.854 3.965 0.314 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.102 2.569 1.772 1.00 0.00 H new ATOM 0 HE1 TYR A 54 7.721 5.019 -1.593 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.969 3.619 -0.136 1.00 0.00 H new ATOM 0 HH TYR A 54 4.179 4.805 -1.986 1.00 0.00 H new ATOM 864 N LYS A 55 5.680 3.140 4.431 1.00 0.00 N ATOM 865 CA LYS A 55 4.346 3.537 4.863 1.00 0.00 C ATOM 866 C LYS A 55 4.429 4.561 5.991 1.00 0.00 C ATOM 867 O LYS A 55 3.531 5.386 6.161 1.00 0.00 O ATOM 868 CB LYS A 55 3.549 2.306 5.321 1.00 0.00 C ATOM 869 CG LYS A 55 3.627 2.035 6.819 1.00 0.00 C ATOM 870 CD LYS A 55 2.777 0.838 7.211 1.00 0.00 C ATOM 871 CE LYS A 55 2.824 0.591 8.711 1.00 0.00 C ATOM 872 NZ LYS A 55 2.344 1.772 9.481 1.00 0.00 N ATOM 0 H LYS A 55 5.863 2.139 4.499 1.00 0.00 H new ATOM 0 HA LYS A 55 3.832 3.996 4.018 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.504 2.438 5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.914 1.430 4.785 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.664 1.856 7.104 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.293 2.916 7.367 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.746 1.005 6.900 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.129 -0.049 6.684 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.211 -0.276 8.956 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.845 0.354 9.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.133 1.487 10.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.081 2.506 9.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.483 2.149 9.037 1.00 0.00 H new ATOM 886 N GLU A 56 5.516 4.501 6.754 1.00 0.00 N ATOM 887 CA GLU A 56 5.721 5.411 7.874 1.00 0.00 C ATOM 888 C GLU A 56 6.205 6.778 7.400 1.00 0.00 C ATOM 889 O GLU A 56 5.860 7.805 7.983 1.00 0.00 O ATOM 890 CB GLU A 56 6.734 4.820 8.857 1.00 0.00 C ATOM 891 CG GLU A 56 6.980 5.694 10.077 1.00 0.00 C ATOM 892 CD GLU A 56 8.012 5.106 11.018 1.00 0.00 C ATOM 893 OE1 GLU A 56 9.218 5.357 10.810 1.00 0.00 O ATOM 894 OE2 GLU A 56 7.616 4.393 11.964 1.00 0.00 O ATOM 0 H GLU A 56 6.271 3.829 6.616 1.00 0.00 H new ATOM 0 HA GLU A 56 4.761 5.542 8.374 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.381 3.843 9.186 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.679 4.660 8.339 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.311 6.680 9.752 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.042 5.834 10.614 1.00 0.00 H new ATOM 901 N CYS A 57 7.009 6.783 6.345 1.00 0.00 N ATOM 902 CA CYS A 57 7.548 8.025 5.805 1.00 0.00 C ATOM 903 C CYS A 57 6.571 8.692 4.839 1.00 0.00 C ATOM 904 O CYS A 57 6.732 9.864 4.496 1.00 0.00 O ATOM 905 CB CYS A 57 8.877 7.758 5.096 1.00 0.00 C ATOM 906 SG CYS A 57 9.669 9.239 4.425 1.00 0.00 S ATOM 0 H CYS A 57 7.302 5.943 5.847 1.00 0.00 H new ATOM 0 HA CYS A 57 7.710 8.705 6.641 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.561 7.280 5.798 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.707 7.051 4.284 1.00 0.00 H new ATOM 0 HG CYS A 57 8.769 10.151 4.206 1.00 0.00 H new ATOM 912 N MET A 58 5.556 7.951 4.404 1.00 0.00 N ATOM 913 CA MET A 58 4.578 8.490 3.462 1.00 0.00 C ATOM 914 C MET A 58 3.276 8.913 4.143 1.00 0.00 C ATOM 915 O MET A 58 2.693 9.937 3.783 1.00 0.00 O ATOM 916 CB MET A 58 4.287 7.466 2.365 1.00 0.00 C ATOM 917 CG MET A 58 5.513 7.097 1.546 1.00 0.00 C ATOM 918 SD MET A 58 6.330 8.537 0.832 1.00 0.00 S ATOM 919 CE MET A 58 7.841 7.802 0.212 1.00 0.00 C ATOM 0 H MET A 58 5.389 6.985 4.685 1.00 0.00 H new ATOM 0 HA MET A 58 5.016 9.387 3.024 1.00 0.00 H new ATOM 0 HB2 MET A 58 3.877 6.564 2.819 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.521 7.864 1.700 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.220 6.560 2.179 1.00 0.00 H new ATOM 0 HG3 MET A 58 5.220 6.417 0.746 1.00 0.00 H new ATOM 0 HE1 MET A 58 8.500 8.585 -0.163 1.00 0.00 H new ATOM 0 HE2 MET A 58 8.340 7.263 1.017 1.00 0.00 H new ATOM 0 HE3 MET A 58 7.604 7.110 -0.596 1.00 0.00 H new ATOM 929 N LYS A 59 2.814 8.137 5.121 1.00 0.00 N ATOM 930 CA LYS A 59 1.569 8.463 5.814 1.00 0.00 C ATOM 931 C LYS A 59 1.706 9.740 6.640 1.00 0.00 C ATOM 932 O LYS A 59 0.710 10.375 6.987 1.00 0.00 O ATOM 933 CB LYS A 59 1.114 7.294 6.692 1.00 0.00 C ATOM 934 CG LYS A 59 1.444 7.445 8.170 1.00 0.00 C ATOM 935 CD LYS A 59 2.937 7.355 8.427 1.00 0.00 C ATOM 936 CE LYS A 59 3.262 7.565 9.897 1.00 0.00 C ATOM 937 NZ LYS A 59 2.846 8.914 10.372 1.00 0.00 N ATOM 0 H LYS A 59 3.276 7.289 5.449 1.00 0.00 H new ATOM 0 HA LYS A 59 0.806 8.641 5.056 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.036 7.174 6.584 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.575 6.378 6.322 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.071 8.404 8.530 1.00 0.00 H new ATOM 0 HG3 LYS A 59 0.930 6.670 8.738 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.304 6.380 8.108 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.456 8.103 7.828 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.762 6.801 10.492 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.333 7.440 10.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.649 9.380 10.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.538 9.488 9.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.060 8.818 11.046 1.00 0.00 H new ATOM 951 N GLY A 60 2.946 10.113 6.950 1.00 0.00 N ATOM 952 CA GLY A 60 3.186 11.311 7.735 1.00 0.00 C ATOM 953 C GLY A 60 3.721 12.458 6.899 1.00 0.00 C ATOM 954 O GLY A 60 4.921 12.528 6.628 1.00 0.00 O ATOM 0 H GLY A 60 3.787 9.607 6.672 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.257 11.619 8.215 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.896 11.084 8.530 1.00 0.00 H new ATOM 958 N TYR A 61 2.827 13.357 6.492 1.00 0.00 N ATOM 959 CA TYR A 61 3.206 14.512 5.680 1.00 0.00 C ATOM 960 C TYR A 61 3.929 14.076 4.409 1.00 0.00 C ATOM 961 O TYR A 61 4.604 14.876 3.761 1.00 0.00 O ATOM 962 CB TYR A 61 4.095 15.463 6.483 1.00 0.00 C ATOM 963 CG TYR A 61 3.484 15.907 7.794 1.00 0.00 C ATOM 964 CD1 TYR A 61 2.452 16.836 7.824 1.00 0.00 C ATOM 965 CD2 TYR A 61 3.942 15.397 9.003 1.00 0.00 C ATOM 966 CE1 TYR A 61 1.896 17.246 9.021 1.00 0.00 C ATOM 967 CE2 TYR A 61 3.389 15.800 10.204 1.00 0.00 C ATOM 968 CZ TYR A 61 2.365 16.724 10.207 1.00 0.00 C ATOM 969 OH TYR A 61 1.812 17.130 11.400 1.00 0.00 O ATOM 0 H TYR A 61 1.832 13.308 6.712 1.00 0.00 H new ATOM 0 HA TYR A 61 2.292 15.034 5.396 1.00 0.00 H new ATOM 0 HB2 TYR A 61 5.047 14.973 6.684 1.00 0.00 H new ATOM 0 HB3 TYR A 61 4.311 16.343 5.877 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.078 17.245 6.897 1.00 0.00 H new ATOM 0 HD2 TYR A 61 4.744 14.673 9.004 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.097 17.973 9.027 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.757 15.394 11.135 1.00 0.00 H new ATOM 0 HH TYR A 61 2.255 16.666 12.141 1.00 0.00 H new ATOM 979 N GLY A 62 3.781 12.803 4.057 1.00 0.00 N ATOM 980 CA GLY A 62 4.427 12.282 2.866 1.00 0.00 C ATOM 981 C GLY A 62 3.637 12.568 1.606 1.00 0.00 C ATOM 982 O GLY A 62 3.770 13.638 1.012 1.00 0.00 O ATOM 0 H GLY A 62 3.225 12.123 4.575 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.421 12.719 2.775 1.00 0.00 H new ATOM 0 HA3 GLY A 62 4.561 11.205 2.971 1.00 0.00 H new ATOM 986 N PHE A 63 2.811 11.610 1.197 1.00 0.00 N ATOM 987 CA PHE A 63 1.998 11.766 -0.002 1.00 0.00 C ATOM 988 C PHE A 63 0.611 11.158 0.197 1.00 0.00 C ATOM 989 O PHE A 63 -0.309 11.833 0.662 1.00 0.00 O ATOM 990 CB PHE A 63 2.700 11.124 -1.203 1.00 0.00 C ATOM 991 CG PHE A 63 2.010 11.368 -2.518 1.00 0.00 C ATOM 992 CD1 PHE A 63 1.579 12.639 -2.868 1.00 0.00 C ATOM 993 CD2 PHE A 63 1.800 10.326 -3.406 1.00 0.00 C ATOM 994 CE1 PHE A 63 0.951 12.864 -4.078 1.00 0.00 C ATOM 995 CE2 PHE A 63 1.172 10.545 -4.617 1.00 0.00 C ATOM 996 CZ PHE A 63 0.747 11.816 -4.954 1.00 0.00 C ATOM 0 H PHE A 63 2.688 10.719 1.678 1.00 0.00 H new ATOM 0 HA PHE A 63 1.873 12.831 -0.197 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.719 11.507 -1.263 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.773 10.049 -1.036 1.00 0.00 H new ATOM 0 HD1 PHE A 63 1.736 13.462 -2.187 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.131 9.331 -3.149 1.00 0.00 H new ATOM 0 HE1 PHE A 63 0.620 13.858 -4.338 1.00 0.00 H new ATOM 0 HE2 PHE A 63 1.013 9.723 -5.300 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.256 11.989 -5.900 1.00 0.00 H new ATOM 1006 N GLU A 64 0.471 9.885 -0.150 1.00 0.00 N ATOM 1007 CA GLU A 64 -0.804 9.187 -0.006 1.00 0.00 C ATOM 1008 C GLU A 64 -0.644 7.695 -0.276 1.00 0.00 C ATOM 1009 O GLU A 64 0.078 7.292 -1.189 1.00 0.00 O ATOM 1010 CB GLU A 64 -1.852 9.778 -0.954 1.00 0.00 C ATOM 1011 CG GLU A 64 -1.482 9.662 -2.424 1.00 0.00 C ATOM 1012 CD GLU A 64 -2.603 10.108 -3.344 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -2.654 11.309 -3.679 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -3.428 9.252 -3.730 1.00 0.00 O ATOM 0 H GLU A 64 1.224 9.313 -0.533 1.00 0.00 H new ATOM 0 HA GLU A 64 -1.141 9.319 1.022 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -2.804 9.275 -0.788 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.000 10.829 -0.708 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -0.595 10.264 -2.620 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -1.222 8.628 -2.649 1.00 0.00 H new ATOM 1021 N VAL A 65 -1.321 6.879 0.528 1.00 0.00 N ATOM 1022 CA VAL A 65 -1.264 5.429 0.378 1.00 0.00 C ATOM 1023 C VAL A 65 -2.644 4.807 0.608 1.00 0.00 C ATOM 1024 O VAL A 65 -3.274 5.054 1.637 1.00 0.00 O ATOM 1025 CB VAL A 65 -0.260 4.798 1.365 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -0.183 3.292 1.164 1.00 0.00 C ATOM 1027 CG2 VAL A 65 1.115 5.432 1.210 1.00 0.00 C ATOM 0 H VAL A 65 -1.917 7.199 1.292 1.00 0.00 H new ATOM 0 HA VAL A 65 -0.934 5.225 -0.641 1.00 0.00 H new ATOM 0 HB VAL A 65 -0.612 4.989 2.379 1.00 0.00 H new ATOM 0 HG11 VAL A 65 0.531 2.867 1.870 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -1.166 2.852 1.332 1.00 0.00 H new ATOM 0 HG13 VAL A 65 0.142 3.077 0.146 1.00 0.00 H new ATOM 0 HG21 VAL A 65 1.809 4.973 1.915 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.475 5.276 0.193 1.00 0.00 H new ATOM 0 HG23 VAL A 65 1.047 6.501 1.411 1.00 0.00 H new