USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 294 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 44 MET CE :methyl -127:sc= -4.21! (180deg=-5.49!) USER MOD Set 1.2: A 53 THR OG1 : rot 40:sc= -0.383 USER MOD Set 2.1: A 32 CYS SG : rot 142:sc= -0.974 USER MOD Set 2.2: A 34 THR OG1 : rot -150:sc= -0.13 USER MOD Set 2.3: A 48 HIS : no HD1:sc= -3.94 K(o=-5.1,f=-5.9!) USER MOD Set 2.4: A 51 HIS :FLIP no HD1:sc= -0.0332 F(o=-5.9,f=-5.1) USER MOD Set 3.1: A 21 CYS SG : rot 140:sc= 1.15 USER MOD Set 3.2: A 24 HIS : no HE2:sc= 0.0132 K(o=-3,f=-4.4) USER MOD Set 3.3: A 40 CYS SG : rot -43:sc= -0.128 USER MOD Set 3.4: A 43 CYS SG : rot 180:sc= -4! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -114:sc= 0 (180deg=-0.605) USER MOD Single : A 33 GLN : amide:sc= -0.0128 X(o=-0.013,f=-0.16) USER MOD Single : A 36 GLN : amide:sc= -0.34 K(o=-0.34,f=-1.1) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.036 K(o=-0.036,f=-0.91) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc=-0.00219 X(o=-0.0022,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0181 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.817 9.534 -2.156 1.00 0.00 N ATOM 275 CA LYS A 20 1.554 9.856 -1.504 1.00 0.00 C ATOM 276 C LYS A 20 0.379 9.617 -2.447 1.00 0.00 C ATOM 277 O LYS A 20 0.540 9.616 -3.668 1.00 0.00 O ATOM 278 CB LYS A 20 1.556 11.312 -1.033 1.00 0.00 C ATOM 279 CG LYS A 20 2.259 11.520 0.297 1.00 0.00 C ATOM 280 CD LYS A 20 2.908 12.892 0.376 1.00 0.00 C ATOM 281 CE LYS A 20 2.944 13.409 1.806 1.00 0.00 C ATOM 282 NZ LYS A 20 3.031 14.895 1.856 1.00 0.00 N ATOM 0 HA LYS A 20 1.443 9.201 -0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.039 11.929 -1.790 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.526 11.659 -0.948 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.542 11.408 1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.018 10.749 0.433 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.923 12.839 -0.019 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.358 13.593 -0.252 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.049 13.080 2.334 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.799 12.977 2.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.053 15.208 2.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.898 15.208 1.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.203 15.307 1.381 1.00 0.00 H new ATOM 296 N CYS A 21 -0.803 9.418 -1.873 1.00 0.00 N ATOM 297 CA CYS A 21 -2.006 9.179 -2.662 1.00 0.00 C ATOM 298 C CYS A 21 -2.391 10.424 -3.456 1.00 0.00 C ATOM 299 O CYS A 21 -2.550 11.515 -2.909 1.00 0.00 O ATOM 300 CB CYS A 21 -3.163 8.762 -1.752 1.00 0.00 C ATOM 301 SG CYS A 21 -4.702 8.363 -2.642 1.00 0.00 S ATOM 0 H CYS A 21 -0.953 9.418 -0.864 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.796 8.372 -3.364 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.858 7.893 -1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.363 9.567 -1.045 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.260 7.322 -2.099 1.00 0.00 H new ATOM 306 N PRO A 22 -2.546 10.258 -4.778 1.00 0.00 N ATOM 307 CA PRO A 22 -2.915 11.356 -5.676 1.00 0.00 C ATOM 308 C PRO A 22 -4.354 11.817 -5.467 1.00 0.00 C ATOM 309 O PRO A 22 -4.741 12.897 -5.912 1.00 0.00 O ATOM 310 CB PRO A 22 -2.747 10.747 -7.070 1.00 0.00 C ATOM 311 CG PRO A 22 -2.921 9.281 -6.867 1.00 0.00 C ATOM 312 CD PRO A 22 -2.372 8.985 -5.498 1.00 0.00 C ATOM 0 HA PRO A 22 -2.304 12.243 -5.507 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.488 11.141 -7.766 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.766 10.975 -7.486 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.972 8.999 -6.935 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.389 8.715 -7.632 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.914 8.173 -5.015 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.324 8.688 -5.541 1.00 0.00 H new ATOM 320 N VAL A 23 -5.142 10.991 -4.786 1.00 0.00 N ATOM 321 CA VAL A 23 -6.538 11.315 -4.516 1.00 0.00 C ATOM 322 C VAL A 23 -6.698 11.953 -3.141 1.00 0.00 C ATOM 323 O VAL A 23 -7.531 12.840 -2.949 1.00 0.00 O ATOM 324 CB VAL A 23 -7.430 10.062 -4.595 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.876 10.416 -4.283 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.315 9.412 -5.966 1.00 0.00 C ATOM 0 H VAL A 23 -4.837 10.093 -4.411 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.852 12.025 -5.281 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.087 9.345 -3.849 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.492 9.518 -4.344 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.940 10.833 -3.278 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.234 11.151 -5.004 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.952 8.528 -6.004 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.631 10.120 -6.732 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.280 9.121 -6.145 1.00 0.00 H new ATOM 336 N HIS A 24 -5.894 11.497 -2.186 1.00 0.00 N ATOM 337 CA HIS A 24 -5.946 12.025 -0.827 1.00 0.00 C ATOM 338 C HIS A 24 -4.723 12.890 -0.533 1.00 0.00 C ATOM 339 O HIS A 24 -4.848 14.013 -0.046 1.00 0.00 O ATOM 340 CB HIS A 24 -6.030 10.881 0.184 1.00 0.00 C ATOM 341 CG HIS A 24 -7.342 10.158 0.162 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.579 9.053 -0.627 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.490 10.388 0.841 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.817 8.635 -0.435 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.392 9.427 0.452 1.00 0.00 N ATOM 0 H HIS A 24 -5.199 10.764 -2.328 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.838 12.645 -0.738 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.229 10.170 -0.017 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.860 11.278 1.185 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.904 8.625 -1.260 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.665 11.179 1.555 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.281 7.789 -0.921 1.00 0.00 H new ATOM 353 N GLY A 25 -3.542 12.358 -0.832 1.00 0.00 N ATOM 354 CA GLY A 25 -2.315 13.094 -0.593 1.00 0.00 C ATOM 355 C GLY A 25 -1.573 12.601 0.633 1.00 0.00 C ATOM 356 O GLY A 25 -0.851 13.361 1.279 1.00 0.00 O ATOM 0 H GLY A 25 -3.413 11.430 -1.236 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.667 13.007 -1.465 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.547 14.152 -0.472 1.00 0.00 H new ATOM 360 N LYS A 26 -1.751 11.324 0.957 1.00 0.00 N ATOM 361 CA LYS A 26 -1.093 10.729 2.114 1.00 0.00 C ATOM 362 C LYS A 26 -0.069 9.686 1.681 1.00 0.00 C ATOM 363 O LYS A 26 -0.299 8.928 0.738 1.00 0.00 O ATOM 364 CB LYS A 26 -2.129 10.088 3.041 1.00 0.00 C ATOM 365 CG LYS A 26 -3.174 11.064 3.552 1.00 0.00 C ATOM 366 CD LYS A 26 -2.546 12.170 4.384 1.00 0.00 C ATOM 367 CE LYS A 26 -3.544 12.764 5.366 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.064 14.056 5.931 1.00 0.00 N ATOM 0 H LYS A 26 -2.346 10.681 0.434 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.573 11.521 2.652 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.629 9.279 2.509 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.615 9.640 3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.708 11.501 2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.910 10.529 4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.689 11.775 4.929 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.171 12.954 3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.499 12.920 4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.721 12.057 6.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.772 14.429 6.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.165 13.903 6.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.919 14.739 5.161 1.00 0.00 H new ATOM 382 N THR A 27 1.064 9.650 2.376 1.00 0.00 N ATOM 383 CA THR A 27 2.124 8.700 2.063 1.00 0.00 C ATOM 384 C THR A 27 1.591 7.271 2.037 1.00 0.00 C ATOM 385 O THR A 27 1.509 6.611 3.072 1.00 0.00 O ATOM 386 CB THR A 27 3.276 8.787 3.081 1.00 0.00 C ATOM 387 OG1 THR A 27 3.907 10.069 2.997 1.00 0.00 O ATOM 388 CG2 THR A 27 4.303 7.693 2.832 1.00 0.00 C ATOM 0 H THR A 27 1.271 10.269 3.160 1.00 0.00 H new ATOM 0 HA THR A 27 2.502 8.963 1.075 1.00 0.00 H new ATOM 0 HB THR A 27 2.860 8.651 4.079 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.637 10.117 3.649 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.107 7.775 3.564 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.826 6.718 2.926 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.714 7.801 1.828 1.00 0.00 H new ATOM 396 N MET A 28 1.230 6.801 0.848 1.00 0.00 N ATOM 397 CA MET A 28 0.707 5.449 0.688 1.00 0.00 C ATOM 398 C MET A 28 1.548 4.444 1.469 1.00 0.00 C ATOM 399 O MET A 28 2.688 4.160 1.103 1.00 0.00 O ATOM 400 CB MET A 28 0.674 5.064 -0.792 1.00 0.00 C ATOM 401 CG MET A 28 -0.362 5.830 -1.597 1.00 0.00 C ATOM 402 SD MET A 28 -0.430 5.306 -3.321 1.00 0.00 S ATOM 403 CE MET A 28 0.940 6.231 -4.010 1.00 0.00 C ATOM 0 H MET A 28 1.290 7.336 -0.019 1.00 0.00 H new ATOM 0 HA MET A 28 -0.309 5.430 1.083 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.659 5.236 -1.226 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.471 3.996 -0.877 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.343 5.695 -1.141 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.135 6.895 -1.554 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.562 6.967 -4.720 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.474 6.741 -3.208 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.619 5.549 -4.522 1.00 0.00 H new ATOM 413 N GLU A 29 0.978 3.911 2.545 1.00 0.00 N ATOM 414 CA GLU A 29 1.678 2.939 3.377 1.00 0.00 C ATOM 415 C GLU A 29 1.044 1.557 3.249 1.00 0.00 C ATOM 416 O GLU A 29 1.228 0.695 4.109 1.00 0.00 O ATOM 417 CB GLU A 29 1.665 3.385 4.841 1.00 0.00 C ATOM 418 CG GLU A 29 2.026 4.848 5.035 1.00 0.00 C ATOM 419 CD GLU A 29 2.649 5.121 6.390 1.00 0.00 C ATOM 420 OE1 GLU A 29 1.892 5.373 7.351 1.00 0.00 O ATOM 421 OE2 GLU A 29 3.893 5.081 6.490 1.00 0.00 O ATOM 0 H GLU A 29 0.034 4.135 2.861 1.00 0.00 H new ATOM 0 HA GLU A 29 2.710 2.879 3.032 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.674 3.206 5.258 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.365 2.769 5.406 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.720 5.154 4.252 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.129 5.458 4.922 1.00 0.00 H new ATOM 428 N LEU A 30 0.296 1.353 2.170 1.00 0.00 N ATOM 429 CA LEU A 30 -0.366 0.076 1.928 1.00 0.00 C ATOM 430 C LEU A 30 -0.231 -0.339 0.467 1.00 0.00 C ATOM 431 O LEU A 30 0.196 0.449 -0.377 1.00 0.00 O ATOM 432 CB LEU A 30 -1.845 0.166 2.310 1.00 0.00 C ATOM 433 CG LEU A 30 -2.153 0.847 3.644 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.491 1.567 3.579 1.00 0.00 C ATOM 435 CD2 LEU A 30 -2.147 -0.169 4.776 1.00 0.00 C ATOM 0 H LEU A 30 0.133 2.056 1.449 1.00 0.00 H new ATOM 0 HA LEU A 30 0.118 -0.679 2.547 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.372 0.703 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.255 -0.844 2.337 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.375 1.585 3.841 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.694 2.046 4.537 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.459 2.323 2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.280 0.849 3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.368 0.334 5.717 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.903 -0.931 4.585 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.166 -0.639 4.838 1.00 0.00 H new ATOM 447 N PHE A 31 -0.601 -1.581 0.174 1.00 0.00 N ATOM 448 CA PHE A 31 -0.522 -2.102 -1.186 1.00 0.00 C ATOM 449 C PHE A 31 -1.695 -3.032 -1.481 1.00 0.00 C ATOM 450 O PHE A 31 -1.904 -4.027 -0.786 1.00 0.00 O ATOM 451 CB PHE A 31 0.798 -2.846 -1.395 1.00 0.00 C ATOM 452 CG PHE A 31 0.884 -3.555 -2.716 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.179 -2.856 -3.875 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.671 -4.922 -2.799 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.258 -3.506 -5.092 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.749 -5.578 -4.013 1.00 0.00 C ATOM 457 CZ PHE A 31 1.044 -4.869 -5.161 1.00 0.00 C ATOM 0 H PHE A 31 -0.959 -2.246 0.860 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.568 -1.258 -1.874 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.622 -2.136 -1.318 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.927 -3.572 -0.593 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.349 -1.791 -3.827 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.441 -5.481 -1.904 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.487 -2.949 -5.988 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.580 -6.643 -4.064 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.107 -5.379 -6.111 1.00 0.00 H new ATOM 467 N CYS A 32 -2.459 -2.700 -2.517 1.00 0.00 N ATOM 468 CA CYS A 32 -3.613 -3.504 -2.905 1.00 0.00 C ATOM 469 C CYS A 32 -3.171 -4.835 -3.505 1.00 0.00 C ATOM 470 O CYS A 32 -2.226 -4.890 -4.291 1.00 0.00 O ATOM 471 CB CYS A 32 -4.477 -2.740 -3.911 1.00 0.00 C ATOM 472 SG CYS A 32 -6.110 -3.490 -4.208 1.00 0.00 S ATOM 0 H CYS A 32 -2.300 -1.880 -3.103 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.202 -3.707 -2.010 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.617 -1.720 -3.553 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.941 -2.675 -4.858 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.001 -2.552 -4.335 1.00 0.00 H new ATOM 477 N GLN A 33 -3.862 -5.906 -3.127 1.00 0.00 N ATOM 478 CA GLN A 33 -3.540 -7.238 -3.627 1.00 0.00 C ATOM 479 C GLN A 33 -4.377 -7.574 -4.858 1.00 0.00 C ATOM 480 O GLN A 33 -4.164 -8.599 -5.505 1.00 0.00 O ATOM 481 CB GLN A 33 -3.772 -8.285 -2.537 1.00 0.00 C ATOM 482 CG GLN A 33 -2.796 -8.181 -1.376 1.00 0.00 C ATOM 483 CD GLN A 33 -2.579 -9.507 -0.675 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.496 -10.322 -0.566 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.362 -9.731 -0.195 1.00 0.00 N ATOM 0 H GLN A 33 -4.648 -5.878 -2.477 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.488 -7.247 -3.911 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.788 -8.182 -2.157 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.695 -9.279 -2.977 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.840 -7.808 -1.743 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.169 -7.451 -0.657 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.632 -9.028 -0.308 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.157 -10.606 0.287 1.00 0.00 H new ATOM 494 N THR A 34 -5.329 -6.703 -5.175 1.00 0.00 N ATOM 495 CA THR A 34 -6.199 -6.907 -6.327 1.00 0.00 C ATOM 496 C THR A 34 -5.558 -6.371 -7.602 1.00 0.00 C ATOM 497 O THR A 34 -5.297 -7.124 -8.541 1.00 0.00 O ATOM 498 CB THR A 34 -7.566 -6.226 -6.127 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.293 -6.884 -5.084 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.377 -6.253 -7.413 1.00 0.00 C ATOM 0 H THR A 34 -5.518 -5.849 -4.650 1.00 0.00 H new ATOM 0 HA THR A 34 -6.348 -7.982 -6.423 1.00 0.00 H new ATOM 0 HB THR A 34 -7.392 -5.187 -5.848 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.255 -6.808 -5.257 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.338 -5.766 -7.247 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.834 -5.725 -8.197 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.541 -7.287 -7.718 1.00 0.00 H new ATOM 508 N ASP A 35 -5.307 -5.067 -7.629 1.00 0.00 N ATOM 509 CA ASP A 35 -4.694 -4.430 -8.789 1.00 0.00 C ATOM 510 C ASP A 35 -3.185 -4.301 -8.604 1.00 0.00 C ATOM 511 O ASP A 35 -2.496 -3.721 -9.443 1.00 0.00 O ATOM 512 CB ASP A 35 -5.312 -3.051 -9.026 1.00 0.00 C ATOM 513 CG ASP A 35 -5.785 -2.400 -7.741 1.00 0.00 C ATOM 514 OD1 ASP A 35 -4.942 -2.162 -6.852 1.00 0.00 O ATOM 515 OD2 ASP A 35 -6.999 -2.130 -7.625 1.00 0.00 O ATOM 0 H ASP A 35 -5.518 -4.430 -6.861 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.882 -5.058 -9.660 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.578 -2.405 -9.508 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.153 -3.146 -9.713 1.00 0.00 H new ATOM 520 N GLN A 36 -2.680 -4.843 -7.501 1.00 0.00 N ATOM 521 CA GLN A 36 -1.254 -4.786 -7.206 1.00 0.00 C ATOM 522 C GLN A 36 -0.728 -3.360 -7.332 1.00 0.00 C ATOM 523 O GLN A 36 0.284 -3.115 -7.989 1.00 0.00 O ATOM 524 CB GLN A 36 -0.480 -5.712 -8.146 1.00 0.00 C ATOM 525 CG GLN A 36 -0.723 -7.189 -7.881 1.00 0.00 C ATOM 526 CD GLN A 36 0.062 -7.706 -6.692 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.284 -7.568 -6.632 1.00 0.00 O ATOM 528 NE2 GLN A 36 -0.638 -8.306 -5.736 1.00 0.00 N ATOM 0 H GLN A 36 -3.237 -5.327 -6.797 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.108 -5.118 -6.178 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.758 -5.486 -9.175 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.586 -5.505 -8.050 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.787 -7.353 -7.708 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.452 -7.763 -8.767 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.650 -8.399 -5.827 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -0.164 -8.674 -4.911 1.00 0.00 H new ATOM 537 N THR A 37 -1.424 -2.420 -6.700 1.00 0.00 N ATOM 538 CA THR A 37 -1.029 -1.018 -6.742 1.00 0.00 C ATOM 539 C THR A 37 -0.944 -0.428 -5.339 1.00 0.00 C ATOM 540 O THR A 37 -1.529 -0.960 -4.395 1.00 0.00 O ATOM 541 CB THR A 37 -2.015 -0.181 -7.579 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.379 1.020 -8.031 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.253 0.169 -6.767 1.00 0.00 C ATOM 0 H THR A 37 -2.265 -2.605 -6.153 1.00 0.00 H new ATOM 0 HA THR A 37 -0.045 -0.981 -7.209 1.00 0.00 H new ATOM 0 HB THR A 37 -2.321 -0.775 -8.440 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.012 1.545 -8.564 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.934 0.760 -7.379 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.752 -0.747 -6.450 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.961 0.745 -5.889 1.00 0.00 H new ATOM 551 N CYS A 38 -0.213 0.674 -5.209 1.00 0.00 N ATOM 552 CA CYS A 38 -0.051 1.337 -3.920 1.00 0.00 C ATOM 553 C CYS A 38 -1.266 2.200 -3.596 1.00 0.00 C ATOM 554 O CYS A 38 -1.912 2.741 -4.494 1.00 0.00 O ATOM 555 CB CYS A 38 1.214 2.195 -3.920 1.00 0.00 C ATOM 556 SG CYS A 38 2.714 1.300 -4.386 1.00 0.00 S ATOM 0 H CYS A 38 0.277 1.127 -5.981 1.00 0.00 H new ATOM 0 HA CYS A 38 0.041 0.568 -3.153 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.074 3.030 -4.607 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.352 2.620 -2.926 1.00 0.00 H new ATOM 0 HG CYS A 38 3.730 2.111 -4.359 1.00 0.00 H new ATOM 562 N ILE A 39 -1.573 2.322 -2.309 1.00 0.00 N ATOM 563 CA ILE A 39 -2.711 3.119 -1.867 1.00 0.00 C ATOM 564 C ILE A 39 -2.566 3.520 -0.403 1.00 0.00 C ATOM 565 O ILE A 39 -1.781 2.929 0.339 1.00 0.00 O ATOM 566 CB ILE A 39 -4.036 2.357 -2.051 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.994 1.027 -1.294 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.313 2.123 -3.528 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.353 0.557 -0.824 1.00 0.00 C ATOM 0 H ILE A 39 -1.050 1.879 -1.554 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.728 4.016 -2.486 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.845 2.962 -1.642 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.558 0.264 -1.939 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.335 1.130 -0.431 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.253 1.583 -3.641 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.381 3.082 -4.042 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.503 1.536 -3.961 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.248 -0.391 -0.296 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.783 1.301 -0.153 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.009 0.422 -1.684 1.00 0.00 H new ATOM 581 N CYS A 40 -3.329 4.527 0.007 1.00 0.00 N ATOM 582 CA CYS A 40 -3.288 5.007 1.383 1.00 0.00 C ATOM 583 C CYS A 40 -4.357 4.322 2.230 1.00 0.00 C ATOM 584 O CYS A 40 -5.158 3.538 1.722 1.00 0.00 O ATOM 585 CB CYS A 40 -3.486 6.524 1.422 1.00 0.00 C ATOM 586 SG CYS A 40 -5.158 7.069 0.948 1.00 0.00 S ATOM 0 H CYS A 40 -3.984 5.027 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.310 4.764 1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.271 6.882 2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.761 6.991 0.756 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.555 6.397 -0.092 1.00 0.00 H new ATOM 591 N TYR A 41 -4.362 4.625 3.523 1.00 0.00 N ATOM 592 CA TYR A 41 -5.330 4.038 4.442 1.00 0.00 C ATOM 593 C TYR A 41 -6.742 4.525 4.130 1.00 0.00 C ATOM 594 O TYR A 41 -7.709 3.768 4.230 1.00 0.00 O ATOM 595 CB TYR A 41 -4.968 4.383 5.887 1.00 0.00 C ATOM 596 CG TYR A 41 -4.347 5.752 6.046 1.00 0.00 C ATOM 597 CD1 TYR A 41 -5.139 6.891 6.121 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.968 5.907 6.121 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.576 8.145 6.265 1.00 0.00 C ATOM 600 CE2 TYR A 41 -2.396 7.156 6.266 1.00 0.00 C ATOM 601 CZ TYR A 41 -3.204 8.272 6.337 1.00 0.00 C ATOM 602 OH TYR A 41 -2.640 9.519 6.482 1.00 0.00 O ATOM 0 H TYR A 41 -3.707 5.274 3.959 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.302 2.956 4.316 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.867 4.328 6.501 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.275 3.633 6.268 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -6.213 6.795 6.066 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.332 5.036 6.065 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.206 9.020 6.321 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.322 7.258 6.323 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.664 9.435 6.517 1.00 0.00 H new ATOM 612 N LEU A 42 -6.853 5.793 3.751 1.00 0.00 N ATOM 613 CA LEU A 42 -8.146 6.383 3.423 1.00 0.00 C ATOM 614 C LEU A 42 -8.752 5.717 2.192 1.00 0.00 C ATOM 615 O LEU A 42 -9.959 5.797 1.960 1.00 0.00 O ATOM 616 CB LEU A 42 -7.997 7.886 3.181 1.00 0.00 C ATOM 617 CG LEU A 42 -7.466 8.706 4.359 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.215 10.145 3.937 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.439 8.653 5.527 1.00 0.00 C ATOM 0 H LEU A 42 -6.063 6.433 3.663 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.815 6.222 4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.330 8.033 2.332 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.970 8.286 2.895 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.519 8.273 4.681 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.838 10.713 4.787 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.480 10.165 3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.147 10.590 3.588 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.045 9.242 6.356 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.401 9.061 5.218 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.569 7.619 5.846 1.00 0.00 H new ATOM 631 N CYS A 43 -7.908 5.057 1.407 1.00 0.00 N ATOM 632 CA CYS A 43 -8.359 4.375 0.200 1.00 0.00 C ATOM 633 C CYS A 43 -8.926 2.998 0.534 1.00 0.00 C ATOM 634 O CYS A 43 -10.029 2.650 0.112 1.00 0.00 O ATOM 635 CB CYS A 43 -7.205 4.236 -0.795 1.00 0.00 C ATOM 636 SG CYS A 43 -7.041 5.640 -1.944 1.00 0.00 S ATOM 0 H CYS A 43 -6.907 4.980 1.585 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.149 4.975 -0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.273 4.123 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.345 3.322 -1.372 1.00 0.00 H new ATOM 0 HG CYS A 43 -6.038 5.431 -2.744 1.00 0.00 H new ATOM 641 N MET A 44 -8.163 2.218 1.293 1.00 0.00 N ATOM 642 CA MET A 44 -8.590 0.880 1.685 1.00 0.00 C ATOM 643 C MET A 44 -9.934 0.927 2.404 1.00 0.00 C ATOM 644 O MET A 44 -10.587 -0.101 2.589 1.00 0.00 O ATOM 645 CB MET A 44 -7.539 0.230 2.586 1.00 0.00 C ATOM 646 CG MET A 44 -7.488 0.822 3.986 1.00 0.00 C ATOM 647 SD MET A 44 -7.045 -0.395 5.240 1.00 0.00 S ATOM 648 CE MET A 44 -5.565 -1.101 4.518 1.00 0.00 C ATOM 0 H MET A 44 -7.246 2.489 1.649 1.00 0.00 H new ATOM 0 HA MET A 44 -8.703 0.282 0.781 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.745 -0.838 2.659 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.559 0.334 2.121 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.765 1.637 4.005 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.459 1.252 4.230 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.664 -2.186 4.472 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.427 -0.706 3.511 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.702 -0.841 5.131 1.00 0.00 H new ATOM 658 N PHE A 45 -10.343 2.125 2.808 1.00 0.00 N ATOM 659 CA PHE A 45 -11.610 2.305 3.508 1.00 0.00 C ATOM 660 C PHE A 45 -12.709 2.736 2.541 1.00 0.00 C ATOM 661 O PHE A 45 -13.896 2.591 2.831 1.00 0.00 O ATOM 662 CB PHE A 45 -11.458 3.343 4.621 1.00 0.00 C ATOM 663 CG PHE A 45 -10.302 3.072 5.540 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.990 1.777 5.920 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.526 4.114 6.025 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.926 1.524 6.765 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.461 3.867 6.870 1.00 0.00 C ATOM 668 CZ PHE A 45 -8.161 2.571 7.241 1.00 0.00 C ATOM 0 H PHE A 45 -9.816 2.986 2.663 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.893 1.349 3.948 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.332 4.329 4.173 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.377 3.374 5.206 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.586 0.955 5.551 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.757 5.130 5.739 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.693 0.509 7.053 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.864 4.687 7.240 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.330 2.376 7.902 1.00 0.00 H new ATOM 678 N GLN A 46 -12.303 3.266 1.392 1.00 0.00 N ATOM 679 CA GLN A 46 -13.254 3.719 0.383 1.00 0.00 C ATOM 680 C GLN A 46 -12.844 3.238 -1.005 1.00 0.00 C ATOM 681 O GLN A 46 -13.501 2.378 -1.592 1.00 0.00 O ATOM 682 CB GLN A 46 -13.356 5.245 0.397 1.00 0.00 C ATOM 683 CG GLN A 46 -14.429 5.775 1.335 1.00 0.00 C ATOM 684 CD GLN A 46 -15.812 5.743 0.716 1.00 0.00 C ATOM 685 OE1 GLN A 46 -15.976 5.988 -0.480 1.00 0.00 O ATOM 686 NE2 GLN A 46 -16.818 5.439 1.528 1.00 0.00 N ATOM 0 H GLN A 46 -11.324 3.392 1.136 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.229 3.295 0.622 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.392 5.663 0.688 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.563 5.596 -0.614 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -14.431 5.183 2.250 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -14.185 6.799 1.618 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.637 5.243 2.513 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -17.771 5.402 1.167 1.00 0.00 H new ATOM 695 N GLU A 47 -11.756 3.799 -1.524 1.00 0.00 N ATOM 696 CA GLU A 47 -11.262 3.427 -2.844 1.00 0.00 C ATOM 697 C GLU A 47 -11.209 1.910 -2.998 1.00 0.00 C ATOM 698 O GLU A 47 -11.848 1.342 -3.884 1.00 0.00 O ATOM 699 CB GLU A 47 -9.872 4.023 -3.079 1.00 0.00 C ATOM 700 CG GLU A 47 -9.898 5.487 -3.485 1.00 0.00 C ATOM 701 CD GLU A 47 -8.720 5.871 -4.359 1.00 0.00 C ATOM 702 OE1 GLU A 47 -8.304 5.038 -5.192 1.00 0.00 O ATOM 703 OE2 GLU A 47 -8.215 7.003 -4.211 1.00 0.00 O ATOM 0 H GLU A 47 -11.201 4.512 -1.051 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.952 3.826 -3.588 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.282 3.918 -2.168 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.366 3.448 -3.855 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.825 5.696 -4.019 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.899 6.109 -2.590 1.00 0.00 H new ATOM 710 N HIS A 48 -10.442 1.259 -2.128 1.00 0.00 N ATOM 711 CA HIS A 48 -10.305 -0.193 -2.167 1.00 0.00 C ATOM 712 C HIS A 48 -10.821 -0.821 -0.876 1.00 0.00 C ATOM 713 O HIS A 48 -10.040 -1.234 -0.019 1.00 0.00 O ATOM 714 CB HIS A 48 -8.844 -0.583 -2.389 1.00 0.00 C ATOM 715 CG HIS A 48 -8.184 0.177 -3.499 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.739 -0.421 -4.659 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.896 1.493 -3.622 1.00 0.00 C ATOM 718 CE1 HIS A 48 -7.204 0.494 -5.447 1.00 0.00 C ATOM 719 NE2 HIS A 48 -7.287 1.665 -4.840 1.00 0.00 N ATOM 0 H HIS A 48 -9.907 1.714 -1.388 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.903 -0.568 -2.998 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.288 -0.418 -1.466 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.790 -1.650 -2.608 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.106 2.265 -2.897 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.772 0.316 -6.421 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.953 2.552 -5.216 1.00 0.00 H new ATOM 727 N LYS A 49 -12.141 -0.890 -0.743 1.00 0.00 N ATOM 728 CA LYS A 49 -12.763 -1.468 0.442 1.00 0.00 C ATOM 729 C LYS A 49 -12.730 -2.992 0.385 1.00 0.00 C ATOM 730 O LYS A 49 -12.163 -3.643 1.261 1.00 0.00 O ATOM 731 CB LYS A 49 -14.208 -0.983 0.574 1.00 0.00 C ATOM 732 CG LYS A 49 -14.328 0.513 0.810 1.00 0.00 C ATOM 733 CD LYS A 49 -15.552 0.849 1.646 1.00 0.00 C ATOM 734 CE LYS A 49 -15.430 0.298 3.059 1.00 0.00 C ATOM 735 NZ LYS A 49 -16.433 0.903 3.979 1.00 0.00 N ATOM 0 H LYS A 49 -12.802 -0.552 -1.443 1.00 0.00 H new ATOM 0 HA LYS A 49 -12.196 -1.142 1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -14.754 -1.244 -0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.686 -1.512 1.398 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -13.432 0.876 1.313 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.387 1.030 -0.148 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.681 1.931 1.686 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.443 0.439 1.170 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -15.561 -0.784 3.039 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.426 0.491 3.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -16.317 0.502 4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.292 1.933 4.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.391 0.698 3.631 1.00 0.00 H new ATOM 749 N ASN A 50 -13.342 -3.554 -0.653 1.00 0.00 N ATOM 750 CA ASN A 50 -13.381 -5.002 -0.824 1.00 0.00 C ATOM 751 C ASN A 50 -11.980 -5.562 -1.046 1.00 0.00 C ATOM 752 O ASN A 50 -11.492 -6.374 -0.259 1.00 0.00 O ATOM 753 CB ASN A 50 -14.283 -5.372 -2.003 1.00 0.00 C ATOM 754 CG ASN A 50 -15.721 -5.604 -1.581 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.263 -6.696 -1.754 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.348 -4.573 -1.024 1.00 0.00 N ATOM 0 H ASN A 50 -13.817 -3.029 -1.387 1.00 0.00 H new ATOM 0 HA ASN A 50 -13.787 -5.440 0.088 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.249 -4.576 -2.746 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.898 -6.272 -2.483 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.317 -4.669 -0.721 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.860 -3.686 -0.900 1.00 0.00 H new ATOM 763 N HIS A 51 -11.336 -5.122 -2.123 1.00 0.00 N ATOM 764 CA HIS A 51 -9.990 -5.578 -2.448 1.00 0.00 C ATOM 765 C HIS A 51 -9.181 -5.834 -1.179 1.00 0.00 C ATOM 766 O HIS A 51 -9.273 -5.080 -0.211 1.00 0.00 O ATOM 767 CB HIS A 51 -9.276 -4.546 -3.322 1.00 0.00 C ATOM 768 CG HIS A 51 -10.029 -4.191 -4.566 1.00 0.00 C ATOM 769 ND1 HIS A 51 -11.225 -4.623 -5.031 1.00 0.00 N flip ATOM 770 CD2 HIS A 51 -9.561 -3.290 -5.499 1.00 0.00 C flip ATOM 771 CE1 HIS A 51 -11.455 -3.981 -6.223 1.00 0.00 C flip ATOM 772 NE2 HIS A 51 -10.436 -3.182 -6.482 1.00 0.00 N flip ATOM 0 H HIS A 51 -11.725 -4.450 -2.785 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.074 -6.515 -2.999 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.109 -3.641 -2.738 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.295 -4.933 -3.599 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -8.625 -2.756 -5.436 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -12.327 -4.109 -6.847 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -10.341 -2.583 -7.302 1.00 0.00 H new ATOM 780 N SER A 52 -8.392 -6.904 -1.192 1.00 0.00 N ATOM 781 CA SER A 52 -7.571 -7.262 -0.042 1.00 0.00 C ATOM 782 C SER A 52 -6.322 -6.388 0.028 1.00 0.00 C ATOM 783 O SER A 52 -5.313 -6.674 -0.617 1.00 0.00 O ATOM 784 CB SER A 52 -7.172 -8.737 -0.112 1.00 0.00 C ATOM 785 OG SER A 52 -8.130 -9.556 0.536 1.00 0.00 O ATOM 0 H SER A 52 -8.304 -7.538 -1.986 1.00 0.00 H new ATOM 0 HA SER A 52 -8.161 -7.095 0.859 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.074 -9.041 -1.154 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.196 -8.875 0.354 1.00 0.00 H new ATOM 0 HG SER A 52 -7.853 -10.494 0.476 1.00 0.00 H new ATOM 791 N THR A 53 -6.397 -5.321 0.817 1.00 0.00 N ATOM 792 CA THR A 53 -5.275 -4.404 0.971 1.00 0.00 C ATOM 793 C THR A 53 -4.381 -4.820 2.133 1.00 0.00 C ATOM 794 O THR A 53 -4.867 -5.184 3.204 1.00 0.00 O ATOM 795 CB THR A 53 -5.757 -2.959 1.201 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.907 -2.956 2.055 1.00 0.00 O ATOM 797 CG2 THR A 53 -6.099 -2.286 -0.120 1.00 0.00 C ATOM 0 H THR A 53 -7.224 -5.071 1.360 1.00 0.00 H new ATOM 0 HA THR A 53 -4.704 -4.445 0.043 1.00 0.00 H new ATOM 0 HB THR A 53 -4.950 -2.402 1.677 1.00 0.00 H new ATOM 0 HG1 THR A 53 -6.790 -3.623 2.764 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.437 -1.267 0.068 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.215 -2.264 -0.757 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.891 -2.845 -0.619 1.00 0.00 H new ATOM 805 N VAL A 54 -3.071 -4.763 1.916 1.00 0.00 N ATOM 806 CA VAL A 54 -2.108 -5.133 2.947 1.00 0.00 C ATOM 807 C VAL A 54 -0.978 -4.113 3.034 1.00 0.00 C ATOM 808 O VAL A 54 -0.554 -3.551 2.024 1.00 0.00 O ATOM 809 CB VAL A 54 -1.508 -6.526 2.681 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.595 -7.590 2.711 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.770 -6.543 1.351 1.00 0.00 C ATOM 0 H VAL A 54 -2.652 -4.464 1.035 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.649 -5.154 3.893 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.791 -6.751 3.471 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.152 -8.568 2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.075 -7.593 3.690 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.338 -7.373 1.944 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.352 -7.535 1.179 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.464 -6.297 0.547 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.036 -5.809 1.372 1.00 0.00 H new ATOM 821 N THR A 55 -0.493 -3.878 4.249 1.00 0.00 N ATOM 822 CA THR A 55 0.588 -2.926 4.470 1.00 0.00 C ATOM 823 C THR A 55 1.765 -3.205 3.542 1.00 0.00 C ATOM 824 O THR A 55 2.216 -4.344 3.420 1.00 0.00 O ATOM 825 CB THR A 55 1.080 -2.962 5.929 1.00 0.00 C ATOM 826 OG1 THR A 55 1.001 -4.297 6.440 1.00 0.00 O ATOM 827 CG2 THR A 55 0.253 -2.030 6.802 1.00 0.00 C ATOM 0 H THR A 55 -0.832 -4.334 5.096 1.00 0.00 H new ATOM 0 HA THR A 55 0.185 -1.936 4.255 1.00 0.00 H new ATOM 0 HB THR A 55 2.117 -2.627 5.948 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.317 -4.312 7.367 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.619 -2.072 7.828 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.339 -1.010 6.428 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.792 -2.339 6.776 1.00 0.00 H new ATOM 835 N VAL A 56 2.259 -2.158 2.889 1.00 0.00 N ATOM 836 CA VAL A 56 3.386 -2.291 1.973 1.00 0.00 C ATOM 837 C VAL A 56 4.425 -3.264 2.517 1.00 0.00 C ATOM 838 O VAL A 56 4.833 -4.200 1.830 1.00 0.00 O ATOM 839 CB VAL A 56 4.060 -0.931 1.711 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.277 -1.102 0.815 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.068 0.045 1.096 1.00 0.00 C ATOM 0 H VAL A 56 1.897 -1.209 2.977 1.00 0.00 H new ATOM 0 HA VAL A 56 2.987 -2.677 1.035 1.00 0.00 H new ATOM 0 HB VAL A 56 4.395 -0.521 2.664 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.740 -0.131 0.641 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.995 -1.765 1.299 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.970 -1.533 -0.138 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.561 1.001 0.917 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.701 -0.356 0.151 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.230 0.191 1.778 1.00 0.00 H new ATOM 851 N GLU A 57 4.849 -3.037 3.756 1.00 0.00 N ATOM 852 CA GLU A 57 5.842 -3.895 4.393 1.00 0.00 C ATOM 853 C GLU A 57 5.497 -5.367 4.193 1.00 0.00 C ATOM 854 O GLU A 57 6.362 -6.178 3.862 1.00 0.00 O ATOM 855 CB GLU A 57 5.937 -3.580 5.887 1.00 0.00 C ATOM 856 CG GLU A 57 6.749 -2.334 6.197 1.00 0.00 C ATOM 857 CD GLU A 57 8.234 -2.620 6.315 1.00 0.00 C ATOM 858 OE1 GLU A 57 8.597 -3.589 7.015 1.00 0.00 O ATOM 859 OE2 GLU A 57 9.032 -1.875 5.710 1.00 0.00 O ATOM 0 H GLU A 57 4.521 -2.267 4.339 1.00 0.00 H new ATOM 0 HA GLU A 57 6.807 -3.699 3.926 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.931 -3.457 6.288 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.383 -4.431 6.401 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.586 -1.594 5.413 1.00 0.00 H new ATOM 0 HG3 GLU A 57 6.392 -1.895 7.129 1.00 0.00 H new ATOM 866 N GLU A 58 4.227 -5.705 4.397 1.00 0.00 N ATOM 867 CA GLU A 58 3.769 -7.080 4.240 1.00 0.00 C ATOM 868 C GLU A 58 4.094 -7.606 2.845 1.00 0.00 C ATOM 869 O GLU A 58 4.575 -8.729 2.690 1.00 0.00 O ATOM 870 CB GLU A 58 2.262 -7.171 4.493 1.00 0.00 C ATOM 871 CG GLU A 58 1.812 -8.527 5.008 1.00 0.00 C ATOM 872 CD GLU A 58 1.889 -8.632 6.519 1.00 0.00 C ATOM 873 OE1 GLU A 58 2.656 -7.860 7.130 1.00 0.00 O ATOM 874 OE2 GLU A 58 1.180 -9.488 7.090 1.00 0.00 O ATOM 0 H GLU A 58 3.498 -5.046 4.671 1.00 0.00 H new ATOM 0 HA GLU A 58 4.291 -7.696 4.972 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.976 -6.405 5.214 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.733 -6.950 3.566 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.787 -8.712 4.686 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.431 -9.305 4.561 1.00 0.00 H new