USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=19 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 143:sc= -3.29! (180deg=-4.6!) USER MOD Set 1.2: A 53 THR OG1 : rot -113:sc= -0.986 USER MOD Set 2.1: A 32 CYS SG : rot -170:sc= -0.255 USER MOD Set 2.2: A 34 THR OG1 : rot 49:sc= -0.483 USER MOD Set 2.3: A 48 HIS :FLIP no HD1:sc= -5.75 F(o=-7.9!,f=-6.6) USER MOD Set 2.4: A 51 HIS : no HD1:sc= -0.113 K(o=-6.6,f=-7.9) USER MOD Set 3.1: A 21 CYS SG : rot 143:sc= 1.02 USER MOD Set 3.2: A 24 HIS : no HE2:sc= 0.11 K(o=1.6,f=0.47) USER MOD Set 3.3: A 40 CYS SG : rot -40:sc= 0.393 USER MOD Set 3.4: A 43 CYS SG : rot 180:sc= 0.0783 USER MOD Set 4.1: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 41 TYR OH : rot 180:sc= -1.82 USER MOD Single : A 20 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 -111:sc= 0 (180deg=-0.846) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.436 F(o=-1.9!,f=-0.44) USER MOD Single : A 36 GLN : amide:sc= -0.0503 X(o=-0.05,f=-0.068) 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 46 GLN : amide:sc= -0.204 K(o=-0.2,f=-1.9!) USER MOD Single : A 49 LYS NZ :NH3+ -154:sc= 1.26 (180deg=0.0742) USER MOD Single : A 50 ASN :FLIP amide:sc= -0.131 F(o=-2.3!,f=-0.13) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.575 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.663 9.950 -2.108 1.00 0.00 N ATOM 275 CA LYS A 20 1.360 10.198 -1.501 1.00 0.00 C ATOM 276 C LYS A 20 0.234 9.871 -2.476 1.00 0.00 C ATOM 277 O LYS A 20 0.433 9.866 -3.691 1.00 0.00 O ATOM 278 CB LYS A 20 1.253 11.657 -1.053 1.00 0.00 C ATOM 279 CG LYS A 20 1.812 11.909 0.337 1.00 0.00 C ATOM 280 CD LYS A 20 2.370 13.316 0.468 1.00 0.00 C ATOM 281 CE LYS A 20 2.237 13.840 1.890 1.00 0.00 C ATOM 282 NZ LYS A 20 2.672 15.259 2.001 1.00 0.00 N ATOM 0 HA LYS A 20 1.263 9.549 -0.631 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.782 12.288 -1.768 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.206 11.959 -1.075 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.027 11.757 1.078 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.597 11.184 0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.420 13.321 0.174 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.845 13.982 -0.217 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.200 13.752 2.214 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.834 13.223 2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.566 15.579 2.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.669 15.340 1.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.085 15.852 1.380 1.00 0.00 H new ATOM 296 N CYS A 21 -0.949 9.600 -1.937 1.00 0.00 N ATOM 297 CA CYS A 21 -2.108 9.272 -2.759 1.00 0.00 C ATOM 298 C CYS A 21 -2.537 10.473 -3.597 1.00 0.00 C ATOM 299 O CYS A 21 -2.770 11.568 -3.085 1.00 0.00 O ATOM 300 CB CYS A 21 -3.271 8.811 -1.878 1.00 0.00 C ATOM 301 SG CYS A 21 -4.713 8.202 -2.809 1.00 0.00 S ATOM 0 H CYS A 21 -1.131 9.601 -0.933 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.827 8.462 -3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.919 8.020 -1.215 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.585 9.641 -1.245 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.248 7.202 -2.174 1.00 0.00 H new ATOM 306 N PRO A 22 -2.643 10.265 -4.918 1.00 0.00 N ATOM 307 CA PRO A 22 -3.045 11.318 -5.855 1.00 0.00 C ATOM 308 C PRO A 22 -4.511 11.705 -5.699 1.00 0.00 C ATOM 309 O PRO A 22 -4.945 12.746 -6.192 1.00 0.00 O ATOM 310 CB PRO A 22 -2.802 10.683 -7.227 1.00 0.00 C ATOM 311 CG PRO A 22 -2.903 9.216 -6.988 1.00 0.00 C ATOM 312 CD PRO A 22 -2.380 8.986 -5.597 1.00 0.00 C ATOM 0 HA PRO A 22 -2.489 12.242 -5.693 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.541 11.017 -7.955 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.822 10.954 -7.621 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.935 8.876 -7.078 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.319 8.660 -7.721 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.892 8.158 -5.107 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.317 8.745 -5.602 1.00 0.00 H new ATOM 320 N VAL A 23 -5.271 10.860 -5.010 1.00 0.00 N ATOM 321 CA VAL A 23 -6.690 11.114 -4.788 1.00 0.00 C ATOM 322 C VAL A 23 -6.924 11.772 -3.432 1.00 0.00 C ATOM 323 O VAL A 23 -7.761 12.666 -3.301 1.00 0.00 O ATOM 324 CB VAL A 23 -7.512 9.814 -4.864 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.986 10.100 -4.623 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.305 9.131 -6.207 1.00 0.00 C ATOM 0 H VAL A 23 -4.928 9.993 -4.596 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.018 11.789 -5.578 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.165 9.139 -4.082 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.551 9.170 -4.681 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.114 10.542 -3.635 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.351 10.794 -5.381 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.893 8.214 -6.243 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.624 9.799 -7.008 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.250 8.890 -6.334 1.00 0.00 H new ATOM 336 N HIS A 24 -6.179 11.325 -2.427 1.00 0.00 N ATOM 337 CA HIS A 24 -6.304 11.871 -1.080 1.00 0.00 C ATOM 338 C HIS A 24 -5.154 12.825 -0.771 1.00 0.00 C ATOM 339 O HIS A 24 -5.364 13.916 -0.243 1.00 0.00 O ATOM 340 CB HIS A 24 -6.337 10.742 -0.050 1.00 0.00 C ATOM 341 CG HIS A 24 -7.582 9.913 -0.109 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.675 8.745 -0.837 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.791 10.087 0.476 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.887 8.238 -0.699 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.584 9.033 0.093 1.00 0.00 N ATOM 0 H HIS A 24 -5.482 10.586 -2.519 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.239 12.429 -1.026 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.473 10.096 -0.204 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.242 11.169 0.948 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.925 8.337 -1.395 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.078 10.903 1.123 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.247 7.328 -1.156 1.00 0.00 H new ATOM 353 N GLY A 25 -3.937 12.405 -1.104 1.00 0.00 N ATOM 354 CA GLY A 25 -2.772 13.233 -0.854 1.00 0.00 C ATOM 355 C GLY A 25 -2.017 12.810 0.390 1.00 0.00 C ATOM 356 O GLY A 25 -1.133 13.525 0.862 1.00 0.00 O ATOM 0 H GLY A 25 -3.737 11.506 -1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.104 13.185 -1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.084 14.272 -0.750 1.00 0.00 H new ATOM 360 N LYS A 26 -2.366 11.645 0.925 1.00 0.00 N ATOM 361 CA LYS A 26 -1.716 11.127 2.123 1.00 0.00 C ATOM 362 C LYS A 26 -0.657 10.090 1.762 1.00 0.00 C ATOM 363 O LYS A 26 -0.853 9.274 0.861 1.00 0.00 O ATOM 364 CB LYS A 26 -2.752 10.508 3.063 1.00 0.00 C ATOM 365 CG LYS A 26 -3.978 11.379 3.277 1.00 0.00 C ATOM 366 CD LYS A 26 -3.699 12.501 4.264 1.00 0.00 C ATOM 367 CE LYS A 26 -4.032 12.085 5.689 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.162 12.769 6.684 1.00 0.00 N ATOM 0 H LYS A 26 -3.096 11.041 0.547 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.227 11.959 2.629 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.067 9.545 2.660 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.284 10.312 4.027 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.296 11.802 2.324 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.801 10.766 3.644 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.649 12.788 4.203 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.285 13.379 3.994 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.076 12.316 5.900 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.918 11.006 5.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.420 12.459 7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.167 12.529 6.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.290 13.798 6.607 1.00 0.00 H new ATOM 382 N THR A 27 0.466 10.126 2.473 1.00 0.00 N ATOM 383 CA THR A 27 1.556 9.190 2.228 1.00 0.00 C ATOM 384 C THR A 27 1.045 7.754 2.172 1.00 0.00 C ATOM 385 O THR A 27 0.524 7.232 3.157 1.00 0.00 O ATOM 386 CB THR A 27 2.641 9.294 3.315 1.00 0.00 C ATOM 387 OG1 THR A 27 3.279 10.575 3.250 1.00 0.00 O ATOM 388 CG2 THR A 27 3.681 8.196 3.149 1.00 0.00 C ATOM 0 H THR A 27 0.644 10.794 3.223 1.00 0.00 H new ATOM 0 HA THR A 27 1.991 9.457 1.265 1.00 0.00 H new ATOM 0 HB THR A 27 2.162 9.175 4.287 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.967 10.634 3.946 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.437 8.290 3.928 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.198 7.222 3.228 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.154 8.288 2.171 1.00 0.00 H new ATOM 396 N MET A 28 1.198 7.121 1.013 1.00 0.00 N ATOM 397 CA MET A 28 0.754 5.745 0.830 1.00 0.00 C ATOM 398 C MET A 28 1.668 4.775 1.572 1.00 0.00 C ATOM 399 O MET A 28 2.857 4.676 1.270 1.00 0.00 O ATOM 400 CB MET A 28 0.716 5.392 -0.658 1.00 0.00 C ATOM 401 CG MET A 28 -0.322 6.177 -1.443 1.00 0.00 C ATOM 402 SD MET A 28 -0.464 5.624 -3.153 1.00 0.00 S ATOM 403 CE MET A 28 0.898 6.507 -3.909 1.00 0.00 C ATOM 0 H MET A 28 1.626 7.540 0.187 1.00 0.00 H new ATOM 0 HA MET A 28 -0.251 5.656 1.242 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.700 5.573 -1.091 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.511 4.327 -0.765 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.291 6.082 -0.953 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.060 7.235 -1.428 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.508 7.274 -4.578 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.503 6.976 -3.133 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.514 5.809 -4.477 1.00 0.00 H new ATOM 413 N GLU A 29 1.105 4.063 2.543 1.00 0.00 N ATOM 414 CA GLU A 29 1.872 3.102 3.328 1.00 0.00 C ATOM 415 C GLU A 29 1.274 1.704 3.211 1.00 0.00 C ATOM 416 O GLU A 29 1.465 0.859 4.087 1.00 0.00 O ATOM 417 CB GLU A 29 1.916 3.530 4.797 1.00 0.00 C ATOM 418 CG GLU A 29 2.161 5.016 4.991 1.00 0.00 C ATOM 419 CD GLU A 29 3.635 5.356 5.091 1.00 0.00 C ATOM 420 OE1 GLU A 29 4.445 4.685 4.418 1.00 0.00 O ATOM 421 OE2 GLU A 29 3.979 6.293 5.842 1.00 0.00 O ATOM 0 H GLU A 29 0.122 4.133 2.805 1.00 0.00 H new ATOM 0 HA GLU A 29 2.888 3.077 2.934 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.973 3.261 5.273 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.702 2.971 5.306 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.721 5.565 4.158 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.653 5.349 5.896 1.00 0.00 H new ATOM 428 N LEU A 30 0.548 1.466 2.125 1.00 0.00 N ATOM 429 CA LEU A 30 -0.080 0.170 1.892 1.00 0.00 C ATOM 430 C LEU A 30 0.077 -0.258 0.436 1.00 0.00 C ATOM 431 O LEU A 30 0.566 0.505 -0.397 1.00 0.00 O ATOM 432 CB LEU A 30 -1.563 0.226 2.262 1.00 0.00 C ATOM 433 CG LEU A 30 -1.897 0.885 3.601 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.247 1.582 3.531 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.883 -0.145 4.721 1.00 0.00 C ATOM 0 H LEU A 30 0.379 2.154 1.391 1.00 0.00 H new ATOM 0 HA LEU A 30 0.418 -0.566 2.523 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.093 0.761 1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -1.953 -0.792 2.274 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.135 1.635 3.815 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.468 2.045 4.493 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.221 2.349 2.757 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.021 0.852 3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.123 0.342 5.666 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.623 -0.918 4.513 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.894 -0.598 4.787 1.00 0.00 H new ATOM 447 N PHE A 31 -0.344 -1.482 0.136 1.00 0.00 N ATOM 448 CA PHE A 31 -0.251 -2.012 -1.219 1.00 0.00 C ATOM 449 C PHE A 31 -1.406 -2.965 -1.511 1.00 0.00 C ATOM 450 O PHE A 31 -1.596 -3.960 -0.811 1.00 0.00 O ATOM 451 CB PHE A 31 1.083 -2.733 -1.418 1.00 0.00 C ATOM 452 CG PHE A 31 1.235 -3.350 -2.779 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.568 -2.570 -3.875 1.00 0.00 C ATOM 454 CD2 PHE A 31 1.044 -4.710 -2.963 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.707 -3.135 -5.128 1.00 0.00 C ATOM 456 CE2 PHE A 31 1.182 -5.281 -4.214 1.00 0.00 C ATOM 457 CZ PHE A 31 1.515 -4.492 -5.298 1.00 0.00 C ATOM 0 H PHE A 31 -0.753 -2.126 0.813 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.310 -1.174 -1.914 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.897 -2.026 -1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.182 -3.512 -0.662 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.721 -1.508 -3.748 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.784 -5.331 -2.119 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.966 -2.516 -5.974 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.030 -6.342 -4.344 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.625 -4.936 -6.277 1.00 0.00 H new ATOM 467 N CYS A 32 -2.175 -2.654 -2.549 1.00 0.00 N ATOM 468 CA CYS A 32 -3.312 -3.481 -2.934 1.00 0.00 C ATOM 469 C CYS A 32 -2.844 -4.813 -3.513 1.00 0.00 C ATOM 470 O CYS A 32 -1.883 -4.864 -4.281 1.00 0.00 O ATOM 471 CB CYS A 32 -4.182 -2.745 -3.956 1.00 0.00 C ATOM 472 SG CYS A 32 -5.842 -3.463 -4.173 1.00 0.00 S ATOM 0 H CYS A 32 -2.031 -1.834 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.903 -3.681 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.285 -1.705 -3.647 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.670 -2.743 -4.918 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.423 -2.911 -5.196 1.00 0.00 H new ATOM 477 N GLN A 33 -3.531 -5.888 -3.140 1.00 0.00 N ATOM 478 CA GLN A 33 -3.186 -7.220 -3.623 1.00 0.00 C ATOM 479 C GLN A 33 -4.021 -7.590 -4.844 1.00 0.00 C ATOM 480 O GLN A 33 -3.811 -8.636 -5.459 1.00 0.00 O ATOM 481 CB GLN A 33 -3.393 -8.256 -2.516 1.00 0.00 C ATOM 482 CG GLN A 33 -2.460 -8.073 -1.330 1.00 0.00 C ATOM 483 CD GLN A 33 -2.241 -9.359 -0.557 1.00 0.00 C ATOM 484 OE1 GLN A 33 -1.072 -9.487 0.061 1.00 0.00 O flip ATOM 485 NE2 GLN A 33 -3.112 -10.228 -0.515 1.00 0.00 N flip ATOM 0 H GLN A 33 -4.329 -5.863 -2.505 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.135 -7.213 -3.913 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.425 -8.202 -2.168 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.248 -9.253 -2.931 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.499 -7.697 -1.683 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.872 -7.317 -0.661 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -3.996 -10.088 -1.005 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.950 -11.088 0.009 1.00 0.00 H new ATOM 494 N THR A 34 -4.969 -6.725 -5.191 1.00 0.00 N ATOM 495 CA THR A 34 -5.837 -6.962 -6.338 1.00 0.00 C ATOM 496 C THR A 34 -5.212 -6.424 -7.620 1.00 0.00 C ATOM 497 O THR A 34 -4.932 -7.181 -8.551 1.00 0.00 O ATOM 498 CB THR A 34 -7.218 -6.310 -6.141 1.00 0.00 C ATOM 499 OG1 THR A 34 -7.942 -6.996 -5.114 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.018 -6.335 -7.435 1.00 0.00 C ATOM 0 H THR A 34 -5.155 -5.854 -4.694 1.00 0.00 H new ATOM 0 HA THR A 34 -5.962 -8.042 -6.423 1.00 0.00 H new ATOM 0 HB THR A 34 -7.066 -5.272 -5.846 1.00 0.00 H new ATOM 0 HG1 THR A 34 -7.369 -7.104 -4.326 1.00 0.00 H new ATOM 0 HG21 THR A 34 -8.990 -5.869 -7.271 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.478 -5.787 -8.207 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.160 -7.367 -7.755 1.00 0.00 H new ATOM 508 N ASP A 35 -4.994 -5.115 -7.663 1.00 0.00 N ATOM 509 CA ASP A 35 -4.400 -4.476 -8.832 1.00 0.00 C ATOM 510 C ASP A 35 -2.897 -4.290 -8.644 1.00 0.00 C ATOM 511 O ASP A 35 -2.229 -3.681 -9.479 1.00 0.00 O ATOM 512 CB ASP A 35 -5.065 -3.123 -9.094 1.00 0.00 C ATOM 513 CG ASP A 35 -5.569 -2.470 -7.822 1.00 0.00 C ATOM 514 OD1 ASP A 35 -4.732 -2.006 -7.021 1.00 0.00 O ATOM 515 OD2 ASP A 35 -6.802 -2.425 -7.627 1.00 0.00 O ATOM 0 H ASP A 35 -5.220 -4.475 -6.902 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.563 -5.125 -9.693 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.351 -2.459 -9.582 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.898 -3.258 -9.784 1.00 0.00 H new ATOM 520 N GLN A 36 -2.374 -4.818 -7.542 1.00 0.00 N ATOM 521 CA GLN A 36 -0.951 -4.708 -7.245 1.00 0.00 C ATOM 522 C GLN A 36 -0.478 -3.264 -7.370 1.00 0.00 C ATOM 523 O GLN A 36 0.527 -2.981 -8.023 1.00 0.00 O ATOM 524 CB GLN A 36 -0.141 -5.605 -8.184 1.00 0.00 C ATOM 525 CG GLN A 36 -0.302 -7.089 -7.897 1.00 0.00 C ATOM 526 CD GLN A 36 0.720 -7.605 -6.904 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.927 -7.495 -7.123 1.00 0.00 O ATOM 528 NE2 GLN A 36 0.242 -8.174 -5.803 1.00 0.00 N ATOM 0 H GLN A 36 -2.914 -5.326 -6.841 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.795 -5.035 -6.217 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.444 -5.407 -9.212 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.914 -5.341 -8.106 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.304 -7.274 -7.510 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.212 -7.647 -8.829 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -0.766 -8.244 -5.662 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.883 -8.541 -5.099 1.00 0.00 H new ATOM 537 N THR A 37 -1.210 -2.350 -6.739 1.00 0.00 N ATOM 538 CA THR A 37 -0.867 -0.934 -6.780 1.00 0.00 C ATOM 539 C THR A 37 -0.795 -0.345 -5.376 1.00 0.00 C ATOM 540 O THR A 37 -1.458 -0.826 -4.456 1.00 0.00 O ATOM 541 CB THR A 37 -1.888 -0.133 -7.610 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.268 1.039 -8.150 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.083 0.266 -6.758 1.00 0.00 C ATOM 0 H THR A 37 -2.044 -2.566 -6.193 1.00 0.00 H new ATOM 0 HA THR A 37 0.112 -0.859 -7.252 1.00 0.00 H new ATOM 0 HB THR A 37 -2.238 -0.766 -8.425 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.923 1.542 -8.678 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.791 0.831 -7.365 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.570 -0.630 -6.372 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.746 0.883 -5.925 1.00 0.00 H new ATOM 551 N CYS A 38 0.011 0.699 -5.219 1.00 0.00 N ATOM 552 CA CYS A 38 0.169 1.355 -3.926 1.00 0.00 C ATOM 553 C CYS A 38 -1.035 2.238 -3.613 1.00 0.00 C ATOM 554 O CYS A 38 -1.661 2.793 -4.516 1.00 0.00 O ATOM 555 CB CYS A 38 1.449 2.191 -3.908 1.00 0.00 C ATOM 556 SG CYS A 38 2.951 1.251 -4.267 1.00 0.00 S ATOM 0 H CYS A 38 0.565 1.109 -5.971 1.00 0.00 H new ATOM 0 HA CYS A 38 0.238 0.582 -3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.354 2.996 -4.637 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.551 2.658 -2.928 1.00 0.00 H new ATOM 0 HG CYS A 38 3.979 2.046 -4.231 1.00 0.00 H new ATOM 562 N ILE A 39 -1.354 2.361 -2.329 1.00 0.00 N ATOM 563 CA ILE A 39 -2.483 3.176 -1.898 1.00 0.00 C ATOM 564 C ILE A 39 -2.301 3.652 -0.461 1.00 0.00 C ATOM 565 O ILE A 39 -1.342 3.273 0.213 1.00 0.00 O ATOM 566 CB ILE A 39 -3.810 2.402 -2.006 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.749 1.123 -1.169 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.116 2.076 -3.461 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.110 0.583 -0.791 1.00 0.00 C ATOM 0 H ILE A 39 -0.847 1.907 -1.569 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.520 4.039 -2.562 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.613 3.029 -1.618 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.206 0.359 -1.726 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.180 1.320 -0.260 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.057 1.529 -3.521 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.197 3.001 -4.032 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.314 1.464 -3.873 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -4.990 -0.324 -0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.648 1.329 -0.207 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.674 0.354 -1.695 1.00 0.00 H new ATOM 581 N CYS A 40 -3.227 4.484 0.003 1.00 0.00 N ATOM 582 CA CYS A 40 -3.171 5.011 1.361 1.00 0.00 C ATOM 583 C CYS A 40 -4.206 4.330 2.253 1.00 0.00 C ATOM 584 O CYS A 40 -5.032 3.550 1.778 1.00 0.00 O ATOM 585 CB CYS A 40 -3.404 6.523 1.354 1.00 0.00 C ATOM 586 SG CYS A 40 -5.080 7.014 0.836 1.00 0.00 S ATOM 0 H CYS A 40 -4.026 4.808 -0.542 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.179 4.805 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.215 6.914 2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.678 6.989 0.687 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.463 6.268 -0.158 1.00 0.00 H new ATOM 591 N TYR A 41 -4.154 4.631 3.545 1.00 0.00 N ATOM 592 CA TYR A 41 -5.085 4.047 4.504 1.00 0.00 C ATOM 593 C TYR A 41 -6.523 4.433 4.171 1.00 0.00 C ATOM 594 O TYR A 41 -7.435 3.610 4.256 1.00 0.00 O ATOM 595 CB TYR A 41 -4.739 4.499 5.923 1.00 0.00 C ATOM 596 CG TYR A 41 -4.066 5.852 5.981 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.814 7.022 6.011 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.680 5.960 6.005 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.203 8.260 6.063 1.00 0.00 C ATOM 600 CE2 TYR A 41 -2.061 7.193 6.058 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.826 8.340 6.086 1.00 0.00 C ATOM 602 OH TYR A 41 -2.214 9.571 6.139 1.00 0.00 O ATOM 0 H TYR A 41 -3.477 5.276 3.953 1.00 0.00 H new ATOM 0 HA TYR A 41 -4.996 2.962 4.444 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.652 4.531 6.518 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.085 3.757 6.382 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.892 6.963 5.993 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.077 5.064 5.982 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.800 9.160 6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.983 7.259 6.077 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.241 9.453 6.150 1.00 0.00 H new ATOM 612 N LEU A 42 -6.718 5.691 3.792 1.00 0.00 N ATOM 613 CA LEU A 42 -8.045 6.188 3.445 1.00 0.00 C ATOM 614 C LEU A 42 -8.601 5.454 2.229 1.00 0.00 C ATOM 615 O LEU A 42 -9.810 5.445 1.996 1.00 0.00 O ATOM 616 CB LEU A 42 -7.990 7.691 3.165 1.00 0.00 C ATOM 617 CG LEU A 42 -7.414 8.562 4.283 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.298 10.008 3.827 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.275 8.462 5.534 1.00 0.00 C ATOM 0 H LEU A 42 -5.975 6.385 3.717 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.707 6.005 4.291 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.397 7.851 2.265 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -9.000 8.037 2.946 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.415 8.198 4.524 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.887 10.613 4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.640 10.064 2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.285 10.385 3.558 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.850 9.088 6.319 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.286 8.800 5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.306 7.426 5.873 1.00 0.00 H new ATOM 631 N CYS A 43 -7.712 4.836 1.459 1.00 0.00 N ATOM 632 CA CYS A 43 -8.113 4.096 0.269 1.00 0.00 C ATOM 633 C CYS A 43 -8.585 2.692 0.635 1.00 0.00 C ATOM 634 O CYS A 43 -9.648 2.251 0.200 1.00 0.00 O ATOM 635 CB CYS A 43 -6.950 4.014 -0.722 1.00 0.00 C ATOM 636 SG CYS A 43 -6.885 5.394 -1.909 1.00 0.00 S ATOM 0 H CYS A 43 -6.708 4.833 1.638 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.942 4.628 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.014 3.984 -0.165 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.023 3.077 -1.274 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.867 5.236 -2.702 1.00 0.00 H new ATOM 641 N MET A 44 -7.785 1.995 1.436 1.00 0.00 N ATOM 642 CA MET A 44 -8.122 0.641 1.861 1.00 0.00 C ATOM 643 C MET A 44 -9.494 0.606 2.526 1.00 0.00 C ATOM 644 O MET A 44 -10.105 -0.456 2.655 1.00 0.00 O ATOM 645 CB MET A 44 -7.061 0.108 2.826 1.00 0.00 C ATOM 646 CG MET A 44 -7.120 0.743 4.205 1.00 0.00 C ATOM 647 SD MET A 44 -6.658 -0.404 5.518 1.00 0.00 S ATOM 648 CE MET A 44 -5.249 -1.221 4.773 1.00 0.00 C ATOM 0 H MET A 44 -6.900 2.345 1.803 1.00 0.00 H new ATOM 0 HA MET A 44 -8.150 0.005 0.976 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.182 -0.971 2.926 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.073 0.280 2.398 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.456 1.607 4.232 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.129 1.112 4.388 1.00 0.00 H new ATOM 0 HE1 MET A 44 -4.497 -1.419 5.537 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.569 -2.162 4.326 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.822 -0.580 4.002 1.00 0.00 H new ATOM 658 N PHE A 45 -9.973 1.771 2.947 1.00 0.00 N ATOM 659 CA PHE A 45 -11.273 1.873 3.600 1.00 0.00 C ATOM 660 C PHE A 45 -12.366 2.207 2.588 1.00 0.00 C ATOM 661 O PHE A 45 -13.467 1.662 2.647 1.00 0.00 O ATOM 662 CB PHE A 45 -11.235 2.939 4.697 1.00 0.00 C ATOM 663 CG PHE A 45 -10.062 2.803 5.625 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.679 1.559 6.101 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.342 3.918 6.021 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.600 1.430 6.955 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.261 3.795 6.874 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.891 2.550 7.342 1.00 0.00 C ATOM 0 H PHE A 45 -9.480 2.659 2.848 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.502 0.907 4.050 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.209 3.925 4.233 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.156 2.884 5.278 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.230 0.680 5.801 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.628 4.895 5.659 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.312 0.455 7.319 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.707 4.672 7.174 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.048 2.452 8.010 1.00 0.00 H new ATOM 678 N GLN A 46 -12.051 3.107 1.662 1.00 0.00 N ATOM 679 CA GLN A 46 -13.006 3.515 0.639 1.00 0.00 C ATOM 680 C GLN A 46 -12.567 3.030 -0.739 1.00 0.00 C ATOM 681 O GLN A 46 -13.130 2.080 -1.281 1.00 0.00 O ATOM 682 CB GLN A 46 -13.160 5.036 0.632 1.00 0.00 C ATOM 683 CG GLN A 46 -14.257 5.541 1.555 1.00 0.00 C ATOM 684 CD GLN A 46 -15.646 5.304 0.995 1.00 0.00 C ATOM 685 OE1 GLN A 46 -16.116 4.168 0.931 1.00 0.00 O ATOM 686 NE2 GLN A 46 -16.311 6.378 0.587 1.00 0.00 N ATOM 0 H GLN A 46 -11.143 3.567 1.599 1.00 0.00 H new ATOM 0 HA GLN A 46 -13.969 3.061 0.875 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.213 5.490 0.924 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.371 5.367 -0.385 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -14.170 5.045 2.522 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -14.117 6.608 1.730 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.883 7.301 0.659 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -17.250 6.280 0.202 1.00 0.00 H new ATOM 695 N GLU A 47 -11.559 3.690 -1.300 1.00 0.00 N ATOM 696 CA GLU A 47 -11.046 3.326 -2.616 1.00 0.00 C ATOM 697 C GLU A 47 -11.020 1.810 -2.790 1.00 0.00 C ATOM 698 O GLU A 47 -11.820 1.246 -3.537 1.00 0.00 O ATOM 699 CB GLU A 47 -9.640 3.897 -2.815 1.00 0.00 C ATOM 700 CG GLU A 47 -9.114 3.736 -4.232 1.00 0.00 C ATOM 701 CD GLU A 47 -9.603 4.828 -5.163 1.00 0.00 C ATOM 702 OE1 GLU A 47 -9.070 5.956 -5.086 1.00 0.00 O ATOM 703 OE2 GLU A 47 -10.518 4.557 -5.968 1.00 0.00 O ATOM 0 H GLU A 47 -11.081 4.479 -0.864 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.713 3.749 -3.367 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.647 4.956 -2.557 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.956 3.405 -2.124 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.024 3.740 -4.214 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.422 2.766 -4.622 1.00 0.00 H new ATOM 710 N HIS A 48 -10.096 1.156 -2.094 1.00 0.00 N ATOM 711 CA HIS A 48 -9.965 -0.295 -2.171 1.00 0.00 C ATOM 712 C HIS A 48 -10.393 -0.949 -0.861 1.00 0.00 C ATOM 713 O HIS A 48 -9.556 -1.322 -0.038 1.00 0.00 O ATOM 714 CB HIS A 48 -8.523 -0.681 -2.500 1.00 0.00 C ATOM 715 CG HIS A 48 -7.939 0.099 -3.637 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.563 1.397 -3.720 1.00 0.00 N flip ATOM 717 CD2 HIS A 48 -7.680 -0.453 -4.874 1.00 0.00 C flip ATOM 718 CE1 HIS A 48 -7.089 1.603 -4.992 1.00 0.00 C flip ATOM 719 NE2 HIS A 48 -7.170 0.471 -5.668 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.427 1.607 -1.470 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.619 -0.653 -2.966 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -7.905 -0.534 -1.614 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.486 -1.743 -2.742 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.865 -1.480 -5.150 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.711 2.539 -5.377 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.887 0.334 -6.638 1.00 0.00 H new ATOM 727 N LYS A 49 -11.701 -1.084 -0.672 1.00 0.00 N ATOM 728 CA LYS A 49 -12.242 -1.693 0.537 1.00 0.00 C ATOM 729 C LYS A 49 -12.533 -3.174 0.317 1.00 0.00 C ATOM 730 O LYS A 49 -12.154 -4.018 1.128 1.00 0.00 O ATOM 731 CB LYS A 49 -13.519 -0.970 0.970 1.00 0.00 C ATOM 732 CG LYS A 49 -13.858 -1.160 2.439 1.00 0.00 C ATOM 733 CD LYS A 49 -15.265 -0.680 2.753 1.00 0.00 C ATOM 734 CE LYS A 49 -15.469 -0.495 4.249 1.00 0.00 C ATOM 735 NZ LYS A 49 -15.088 0.874 4.696 1.00 0.00 N ATOM 0 H LYS A 49 -12.407 -0.779 -1.342 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.495 -1.601 1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.410 0.095 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.352 -1.327 0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -13.765 -2.214 2.701 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.141 -0.614 3.052 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.452 0.263 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -15.990 -1.399 2.372 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.514 -0.681 4.499 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.876 -1.232 4.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -14.815 0.848 5.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.286 1.214 4.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -15.896 1.517 4.573 1.00 0.00 H new ATOM 749 N ASN A 50 -13.207 -3.483 -0.786 1.00 0.00 N ATOM 750 CA ASN A 50 -13.548 -4.863 -1.113 1.00 0.00 C ATOM 751 C ASN A 50 -12.291 -5.682 -1.390 1.00 0.00 C ATOM 752 O ASN A 50 -12.182 -6.834 -0.968 1.00 0.00 O ATOM 753 CB ASN A 50 -14.477 -4.906 -2.328 1.00 0.00 C ATOM 754 CG ASN A 50 -15.891 -4.473 -1.990 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.012 -3.472 -1.125 1.00 0.00 O flip ATOM 756 ND2 ASN A 50 -16.862 -5.030 -2.501 1.00 0.00 N flip ATOM 0 H ASN A 50 -13.528 -2.796 -1.469 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.062 -5.298 -0.256 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.079 -4.259 -3.110 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -14.497 -5.918 -2.731 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -16.722 -5.795 -3.161 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -17.807 -4.727 -2.265 1.00 0.00 H new ATOM 763 N HIS A 51 -11.344 -5.080 -2.102 1.00 0.00 N ATOM 764 CA HIS A 51 -10.094 -5.753 -2.435 1.00 0.00 C ATOM 765 C HIS A 51 -9.344 -6.163 -1.171 1.00 0.00 C ATOM 766 O HIS A 51 -9.820 -5.945 -0.057 1.00 0.00 O ATOM 767 CB HIS A 51 -9.213 -4.844 -3.293 1.00 0.00 C ATOM 768 CG HIS A 51 -9.839 -4.463 -4.600 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.317 -3.494 -5.430 1.00 0.00 N ATOM 770 CD2 HIS A 51 -10.950 -4.928 -5.218 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.080 -3.379 -6.502 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.077 -4.238 -6.398 1.00 0.00 N ATOM 0 H HIS A 51 -11.418 -4.128 -2.459 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.334 -6.653 -3.001 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.984 -3.938 -2.731 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.266 -5.347 -3.486 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.613 -5.698 -4.851 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -9.916 -2.698 -7.324 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -11.821 -4.368 -7.083 1.00 0.00 H new ATOM 780 N SER A 52 -8.169 -6.757 -1.353 1.00 0.00 N ATOM 781 CA SER A 52 -7.355 -7.201 -0.227 1.00 0.00 C ATOM 782 C SER A 52 -6.089 -6.359 -0.106 1.00 0.00 C ATOM 783 O SER A 52 -5.057 -6.677 -0.699 1.00 0.00 O ATOM 784 CB SER A 52 -6.986 -8.677 -0.388 1.00 0.00 C ATOM 785 OG SER A 52 -8.075 -9.516 -0.043 1.00 0.00 O ATOM 0 H SER A 52 -7.759 -6.942 -2.269 1.00 0.00 H new ATOM 0 HA SER A 52 -7.941 -7.077 0.684 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.687 -8.870 -1.418 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.128 -8.911 0.242 1.00 0.00 H new ATOM 0 HG SER A 52 -7.814 -10.454 -0.156 1.00 0.00 H new ATOM 791 N THR A 53 -6.175 -5.280 0.667 1.00 0.00 N ATOM 792 CA THR A 53 -5.038 -4.390 0.865 1.00 0.00 C ATOM 793 C THR A 53 -4.158 -4.870 2.015 1.00 0.00 C ATOM 794 O THR A 53 -4.655 -5.388 3.015 1.00 0.00 O ATOM 795 CB THR A 53 -5.497 -2.948 1.152 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.558 -2.954 2.114 1.00 0.00 O ATOM 797 CG2 THR A 53 -5.965 -2.265 -0.124 1.00 0.00 C ATOM 0 H THR A 53 -7.020 -5.002 1.166 1.00 0.00 H new ATOM 0 HA THR A 53 -4.461 -4.403 -0.060 1.00 0.00 H new ATOM 0 HB THR A 53 -4.649 -2.393 1.552 1.00 0.00 H new ATOM 0 HG1 THR A 53 -7.387 -2.650 1.689 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.284 -1.248 0.104 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.146 -2.236 -0.843 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.801 -2.821 -0.549 1.00 0.00 H new ATOM 805 N VAL A 54 -2.849 -4.692 1.866 1.00 0.00 N ATOM 806 CA VAL A 54 -1.900 -5.105 2.893 1.00 0.00 C ATOM 807 C VAL A 54 -0.760 -4.102 3.023 1.00 0.00 C ATOM 808 O VAL A 54 -0.286 -3.550 2.029 1.00 0.00 O ATOM 809 CB VAL A 54 -1.313 -6.496 2.588 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.412 -7.547 2.564 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.555 -6.476 1.269 1.00 0.00 C ATOM 0 H VAL A 54 -2.422 -4.265 1.044 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.450 -5.149 3.833 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.612 -6.757 3.381 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.978 -8.523 2.347 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.907 -7.578 3.535 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.140 -7.295 1.793 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.147 -7.467 1.069 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.233 -6.194 0.464 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.259 -5.753 1.328 1.00 0.00 H new ATOM 821 N THR A 55 -0.323 -3.869 4.257 1.00 0.00 N ATOM 822 CA THR A 55 0.762 -2.931 4.519 1.00 0.00 C ATOM 823 C THR A 55 1.958 -3.207 3.615 1.00 0.00 C ATOM 824 O THR A 55 2.408 -4.346 3.494 1.00 0.00 O ATOM 825 CB THR A 55 1.218 -2.995 5.988 1.00 0.00 C ATOM 826 OG1 THR A 55 1.301 -4.359 6.416 1.00 0.00 O ATOM 827 CG2 THR A 55 0.255 -2.234 6.888 1.00 0.00 C ATOM 0 H THR A 55 -0.704 -4.317 5.090 1.00 0.00 H new ATOM 0 HA THR A 55 0.374 -1.934 4.310 1.00 0.00 H new ATOM 0 HB THR A 55 2.202 -2.531 6.060 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.593 -4.391 7.351 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.598 -2.294 7.921 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.216 -1.190 6.578 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.740 -2.673 6.810 1.00 0.00 H new ATOM 835 N VAL A 56 2.470 -2.156 2.981 1.00 0.00 N ATOM 836 CA VAL A 56 3.615 -2.286 2.089 1.00 0.00 C ATOM 837 C VAL A 56 4.626 -3.289 2.634 1.00 0.00 C ATOM 838 O VAL A 56 4.988 -4.249 1.956 1.00 0.00 O ATOM 839 CB VAL A 56 4.317 -0.931 1.876 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.545 -1.098 0.994 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.352 0.080 1.275 1.00 0.00 C ATOM 0 H VAL A 56 2.109 -1.206 3.069 1.00 0.00 H new ATOM 0 HA VAL A 56 3.232 -2.643 1.133 1.00 0.00 H new ATOM 0 HB VAL A 56 4.644 -0.555 2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.027 -0.130 0.855 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.243 -1.787 1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.245 -1.497 0.025 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.864 1.031 1.131 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.992 -0.287 0.314 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.507 0.221 1.949 1.00 0.00 H new ATOM 851 N GLU A 57 5.076 -3.059 3.863 1.00 0.00 N ATOM 852 CA GLU A 57 6.045 -3.943 4.499 1.00 0.00 C ATOM 853 C GLU A 57 5.629 -5.403 4.351 1.00 0.00 C ATOM 854 O GLU A 57 6.458 -6.271 4.080 1.00 0.00 O ATOM 855 CB GLU A 57 6.194 -3.592 5.981 1.00 0.00 C ATOM 856 CG GLU A 57 4.882 -3.616 6.747 1.00 0.00 C ATOM 857 CD GLU A 57 4.910 -2.732 7.979 1.00 0.00 C ATOM 858 OE1 GLU A 57 4.848 -1.495 7.824 1.00 0.00 O ATOM 859 OE2 GLU A 57 4.993 -3.279 9.099 1.00 0.00 O ATOM 0 H GLU A 57 4.785 -2.268 4.438 1.00 0.00 H new ATOM 0 HA GLU A 57 7.005 -3.804 4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 57 6.888 -4.293 6.444 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.638 -2.600 6.068 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.076 -3.291 6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.658 -4.640 7.044 1.00 0.00 H new ATOM 866 N GLU A 58 4.338 -5.666 4.531 1.00 0.00 N ATOM 867 CA GLU A 58 3.812 -7.021 4.419 1.00 0.00 C ATOM 868 C GLU A 58 4.027 -7.573 3.013 1.00 0.00 C ATOM 869 O GLU A 58 4.484 -8.703 2.841 1.00 0.00 O ATOM 870 CB GLU A 58 2.321 -7.044 4.765 1.00 0.00 C ATOM 871 CG GLU A 58 1.806 -8.421 5.148 1.00 0.00 C ATOM 872 CD GLU A 58 0.628 -8.359 6.100 1.00 0.00 C ATOM 873 OE1 GLU A 58 0.602 -7.449 6.954 1.00 0.00 O ATOM 874 OE2 GLU A 58 -0.268 -9.222 5.991 1.00 0.00 O ATOM 0 H GLU A 58 3.638 -4.959 4.755 1.00 0.00 H new ATOM 0 HA GLU A 58 4.351 -7.652 5.125 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.137 -6.355 5.589 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.753 -6.678 3.910 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.512 -8.958 4.246 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.612 -8.991 5.610 1.00 0.00 H new