USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=18 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 -172:sc= -1.31 (180deg=-1.56) USER MOD Set 1.2: A 53 THR OG1 : rot 100:sc= -0.702 USER MOD Set 2.1: A 32 CYS SG : rot 143:sc= -0.298 USER MOD Set 2.2: A 34 THR OG1 : rot -140:sc= -0.269 USER MOD Set 2.3: A 48 HIS : no HD1:sc= -4.93! C(o=-6.1!,f=-6.1!) USER MOD Set 2.4: A 51 HIS : no HE2:sc= -0.638 X(o=-6.1,f=-6.4) USER MOD Set 3.1: A 21 CYS SG : rot 139:sc= 1.16 USER MOD Set 3.2: A 24 HIS : no HE2:sc= -1.11 K(o=-2,f=-3.2) USER MOD Set 3.3: A 40 CYS SG : rot -49:sc= -0.113 USER MOD Set 3.4: A 43 CYS SG : rot 180:sc= -1.96! 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 153:sc= 0 (180deg=-0.332) USER MOD Single : A 33 GLN : amide:sc= -0.0485 X(o=-0.049,f=-0.19) USER MOD Single : A 36 GLN :FLIP amide:sc= -0.0308 F(o=-1.9!,f=-0.031) 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= -0.754 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN :FLIP amide:sc= -0.0354 F(o=-1.6!,f=-0.035) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.899 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.610 10.160 -2.272 1.00 0.00 N ATOM 275 CA LYS A 20 1.340 10.364 -1.585 1.00 0.00 C ATOM 276 C LYS A 20 0.166 10.070 -2.513 1.00 0.00 C ATOM 277 O LYS A 20 0.310 10.080 -3.736 1.00 0.00 O ATOM 278 CB LYS A 20 1.244 11.800 -1.063 1.00 0.00 C ATOM 279 CG LYS A 20 1.825 11.981 0.329 1.00 0.00 C ATOM 280 CD LYS A 20 2.381 13.381 0.523 1.00 0.00 C ATOM 281 CE LYS A 20 2.304 13.814 1.979 1.00 0.00 C ATOM 282 NZ LYS A 20 3.101 15.046 2.234 1.00 0.00 N ATOM 0 HA LYS A 20 1.296 9.674 -0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.763 12.464 -1.754 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.198 12.105 -1.053 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.053 11.789 1.074 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.616 11.249 0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.418 13.412 0.187 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.824 14.084 -0.097 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.263 13.992 2.250 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.667 13.008 2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.023 15.309 3.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.099 14.869 1.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.739 15.822 1.644 1.00 0.00 H new ATOM 296 N CYS A 21 -0.997 9.811 -1.925 1.00 0.00 N ATOM 297 CA CYS A 21 -2.197 9.515 -2.698 1.00 0.00 C ATOM 298 C CYS A 21 -2.679 10.753 -3.449 1.00 0.00 C ATOM 299 O CYS A 21 -2.922 11.809 -2.864 1.00 0.00 O ATOM 300 CB CYS A 21 -3.306 8.998 -1.780 1.00 0.00 C ATOM 301 SG CYS A 21 -4.831 8.519 -2.654 1.00 0.00 S ATOM 0 H CYS A 21 -1.134 9.800 -0.914 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.949 8.743 -3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.932 8.137 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.546 9.769 -1.048 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.302 7.424 -2.136 1.00 0.00 H new ATOM 306 N PRO A 22 -2.821 10.623 -4.776 1.00 0.00 N ATOM 307 CA PRO A 22 -3.276 11.720 -5.636 1.00 0.00 C ATOM 308 C PRO A 22 -4.745 12.059 -5.413 1.00 0.00 C ATOM 309 O PRO A 22 -5.215 13.123 -5.817 1.00 0.00 O ATOM 310 CB PRO A 22 -3.061 11.175 -7.050 1.00 0.00 C ATOM 311 CG PRO A 22 -3.120 9.694 -6.898 1.00 0.00 C ATOM 312 CD PRO A 22 -2.549 9.394 -5.540 1.00 0.00 C ATOM 0 HA PRO A 22 -2.737 12.646 -5.435 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.830 11.534 -7.734 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.101 11.493 -7.455 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.146 9.334 -6.978 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.546 9.198 -7.681 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.026 8.525 -5.087 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.481 9.181 -5.591 1.00 0.00 H new ATOM 320 N VAL A 23 -5.467 11.149 -4.768 1.00 0.00 N ATOM 321 CA VAL A 23 -6.884 11.353 -4.490 1.00 0.00 C ATOM 322 C VAL A 23 -7.092 11.942 -3.100 1.00 0.00 C ATOM 323 O VAL A 23 -8.004 12.741 -2.882 1.00 0.00 O ATOM 324 CB VAL A 23 -7.673 10.035 -4.601 1.00 0.00 C ATOM 325 CG1 VAL A 23 -9.144 10.266 -4.291 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.500 9.425 -5.983 1.00 0.00 C ATOM 0 H VAL A 23 -5.094 10.263 -4.428 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.256 12.054 -5.237 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.278 9.332 -3.867 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.686 9.324 -4.374 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.246 10.655 -3.278 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.556 10.985 -4.998 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.064 8.494 -6.043 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.867 10.122 -6.737 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.444 9.221 -6.161 1.00 0.00 H new ATOM 336 N HIS A 24 -6.240 11.544 -2.160 1.00 0.00 N ATOM 337 CA HIS A 24 -6.330 12.034 -0.789 1.00 0.00 C ATOM 338 C HIS A 24 -5.178 12.983 -0.475 1.00 0.00 C ATOM 339 O HIS A 24 -5.391 14.095 0.007 1.00 0.00 O ATOM 340 CB HIS A 24 -6.324 10.863 0.194 1.00 0.00 C ATOM 341 CG HIS A 24 -7.578 10.045 0.159 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.767 8.994 -0.714 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.709 10.126 0.897 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.961 8.466 -0.512 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.553 9.135 0.461 1.00 0.00 N ATOM 0 H HIS A 24 -5.480 10.884 -2.323 1.00 0.00 H new ATOM 0 HA HIS A 24 -7.267 12.581 -0.685 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.473 10.218 -0.027 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.179 11.248 1.204 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -7.091 8.674 -1.407 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.911 10.838 1.683 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.381 7.630 -1.051 1.00 0.00 H new ATOM 353 N GLY A 25 -3.956 12.536 -0.751 1.00 0.00 N ATOM 354 CA GLY A 25 -2.789 13.358 -0.490 1.00 0.00 C ATOM 355 C GLY A 25 -1.985 12.864 0.696 1.00 0.00 C ATOM 356 O GLY A 25 -1.162 13.596 1.247 1.00 0.00 O ATOM 0 H GLY A 25 -3.754 11.620 -1.151 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.153 13.372 -1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.105 14.385 -0.308 1.00 0.00 H new ATOM 360 N LYS A 26 -2.224 11.618 1.092 1.00 0.00 N ATOM 361 CA LYS A 26 -1.516 11.026 2.221 1.00 0.00 C ATOM 362 C LYS A 26 -0.464 10.031 1.743 1.00 0.00 C ATOM 363 O LYS A 26 -0.694 9.271 0.802 1.00 0.00 O ATOM 364 CB LYS A 26 -2.504 10.327 3.159 1.00 0.00 C ATOM 365 CG LYS A 26 -3.614 11.235 3.659 1.00 0.00 C ATOM 366 CD LYS A 26 -3.073 12.335 4.557 1.00 0.00 C ATOM 367 CE LYS A 26 -4.174 12.958 5.401 1.00 0.00 C ATOM 368 NZ LYS A 26 -3.841 14.351 5.808 1.00 0.00 N ATOM 0 H LYS A 26 -2.902 10.999 0.648 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.013 11.827 2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.947 9.478 2.639 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.959 9.928 4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.132 11.680 2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.349 10.645 4.207 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.300 11.927 5.209 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.601 13.105 3.947 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.107 12.958 4.838 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.338 12.349 6.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.617 14.740 6.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.964 14.349 6.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.709 14.938 4.960 1.00 0.00 H new ATOM 382 N THR A 27 0.694 10.040 2.397 1.00 0.00 N ATOM 383 CA THR A 27 1.781 9.139 2.038 1.00 0.00 C ATOM 384 C THR A 27 1.304 7.692 1.990 1.00 0.00 C ATOM 385 O THR A 27 1.122 7.054 3.026 1.00 0.00 O ATOM 386 CB THR A 27 2.952 9.248 3.033 1.00 0.00 C ATOM 387 OG1 THR A 27 3.425 10.599 3.088 1.00 0.00 O ATOM 388 CG2 THR A 27 4.092 8.323 2.632 1.00 0.00 C ATOM 0 H THR A 27 0.902 10.662 3.178 1.00 0.00 H new ATOM 0 HA THR A 27 2.125 9.438 1.048 1.00 0.00 H new ATOM 0 HB THR A 27 2.591 8.949 4.017 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.168 10.660 3.724 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.907 8.418 3.350 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.737 7.292 2.620 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.449 8.595 1.639 1.00 0.00 H new ATOM 396 N MET A 28 1.102 7.180 0.780 1.00 0.00 N ATOM 397 CA MET A 28 0.647 5.807 0.597 1.00 0.00 C ATOM 398 C MET A 28 1.556 4.830 1.338 1.00 0.00 C ATOM 399 O MET A 28 2.712 4.640 0.964 1.00 0.00 O ATOM 400 CB MET A 28 0.606 5.454 -0.891 1.00 0.00 C ATOM 401 CG MET A 28 -0.426 6.249 -1.675 1.00 0.00 C ATOM 402 SD MET A 28 -0.599 5.675 -3.375 1.00 0.00 S ATOM 403 CE MET A 28 0.648 6.665 -4.195 1.00 0.00 C ATOM 0 H MET A 28 1.246 7.696 -0.088 1.00 0.00 H new ATOM 0 HA MET A 28 -0.359 5.726 1.010 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.591 5.626 -1.324 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.392 4.391 -0.998 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.391 6.180 -1.172 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.143 7.302 -1.678 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.006 6.139 -5.080 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.217 7.621 -4.491 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.481 6.838 -3.514 1.00 0.00 H new ATOM 413 N GLU A 29 1.023 4.216 2.390 1.00 0.00 N ATOM 414 CA GLU A 29 1.788 3.260 3.183 1.00 0.00 C ATOM 415 C GLU A 29 1.162 1.870 3.112 1.00 0.00 C ATOM 416 O GLU A 29 1.251 1.088 4.059 1.00 0.00 O ATOM 417 CB GLU A 29 1.869 3.721 4.639 1.00 0.00 C ATOM 418 CG GLU A 29 2.098 5.216 4.793 1.00 0.00 C ATOM 419 CD GLU A 29 2.829 5.566 6.074 1.00 0.00 C ATOM 420 OE1 GLU A 29 2.154 5.789 7.101 1.00 0.00 O ATOM 421 OE2 GLU A 29 4.076 5.616 6.050 1.00 0.00 O ATOM 0 H GLU A 29 0.067 4.363 2.712 1.00 0.00 H new ATOM 0 HA GLU A 29 2.795 3.207 2.770 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.945 3.449 5.149 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.677 3.185 5.136 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.671 5.581 3.941 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.137 5.730 4.775 1.00 0.00 H new ATOM 428 N LEU A 30 0.527 1.571 1.984 1.00 0.00 N ATOM 429 CA LEU A 30 -0.116 0.276 1.789 1.00 0.00 C ATOM 430 C LEU A 30 0.041 -0.198 0.347 1.00 0.00 C ATOM 431 O LEU A 30 0.496 0.552 -0.518 1.00 0.00 O ATOM 432 CB LEU A 30 -1.600 0.361 2.151 1.00 0.00 C ATOM 433 CG LEU A 30 -1.926 1.016 3.493 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.301 1.666 3.449 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.853 -0.006 4.618 1.00 0.00 C ATOM 0 H LEU A 30 0.444 2.207 1.191 1.00 0.00 H new ATOM 0 HA LEU A 30 0.371 -0.446 2.445 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.114 0.914 1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.012 -0.648 2.152 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.185 1.792 3.686 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.516 2.127 4.413 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.318 2.428 2.670 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.055 0.909 3.233 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.088 0.479 5.566 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.571 -0.805 4.431 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.848 -0.425 4.664 1.00 0.00 H new ATOM 447 N PHE A 31 -0.340 -1.446 0.095 1.00 0.00 N ATOM 448 CA PHE A 31 -0.243 -2.019 -1.242 1.00 0.00 C ATOM 449 C PHE A 31 -1.377 -3.009 -1.493 1.00 0.00 C ATOM 450 O PHE A 31 -1.516 -4.005 -0.783 1.00 0.00 O ATOM 451 CB PHE A 31 1.107 -2.717 -1.424 1.00 0.00 C ATOM 452 CG PHE A 31 1.266 -3.375 -2.765 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.672 -2.642 -3.868 1.00 0.00 C ATOM 454 CD2 PHE A 31 1.009 -4.728 -2.922 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.818 -3.246 -5.102 1.00 0.00 C ATOM 456 CE2 PHE A 31 1.153 -5.337 -4.154 1.00 0.00 C ATOM 457 CZ PHE A 31 1.560 -4.595 -5.245 1.00 0.00 C ATOM 0 H PHE A 31 -0.719 -2.080 0.799 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.326 -1.207 -1.965 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.905 -1.987 -1.289 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.227 -3.468 -0.643 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.877 -1.587 -3.762 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.692 -5.313 -2.071 1.00 0.00 H new ATOM 0 HE1 PHE A 31 2.134 -2.663 -5.955 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.948 -6.392 -4.263 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.676 -5.069 -6.208 1.00 0.00 H new ATOM 467 N CYS A 32 -2.186 -2.726 -2.509 1.00 0.00 N ATOM 468 CA CYS A 32 -3.310 -3.588 -2.855 1.00 0.00 C ATOM 469 C CYS A 32 -2.820 -4.926 -3.402 1.00 0.00 C ATOM 470 O CYS A 32 -1.800 -4.991 -4.088 1.00 0.00 O ATOM 471 CB CYS A 32 -4.208 -2.902 -3.885 1.00 0.00 C ATOM 472 SG CYS A 32 -5.828 -3.704 -4.111 1.00 0.00 S ATOM 0 H CYS A 32 -2.084 -1.906 -3.107 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.886 -3.774 -1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.366 -1.867 -3.581 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.690 -2.877 -4.844 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.737 -2.797 -4.310 1.00 0.00 H new ATOM 477 N GLN A 33 -3.554 -5.990 -3.092 1.00 0.00 N ATOM 478 CA GLN A 33 -3.194 -7.326 -3.552 1.00 0.00 C ATOM 479 C GLN A 33 -4.011 -7.718 -4.779 1.00 0.00 C ATOM 480 O GLN A 33 -3.814 -8.789 -5.354 1.00 0.00 O ATOM 481 CB GLN A 33 -3.409 -8.348 -2.435 1.00 0.00 C ATOM 482 CG GLN A 33 -2.446 -8.187 -1.270 1.00 0.00 C ATOM 483 CD GLN A 33 -2.175 -9.495 -0.552 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.054 -10.349 -0.441 1.00 0.00 O ATOM 485 NE2 GLN A 33 -0.952 -9.657 -0.059 1.00 0.00 N ATOM 0 H GLN A 33 -4.401 -5.953 -2.525 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.140 -7.316 -3.828 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.431 -8.261 -2.066 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.304 -9.352 -2.847 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.505 -7.776 -1.635 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.855 -7.466 -0.562 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.254 -8.922 -0.174 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.711 -10.516 0.435 1.00 0.00 H new ATOM 494 N THR A 34 -4.929 -6.843 -5.177 1.00 0.00 N ATOM 495 CA THR A 34 -5.777 -7.097 -6.335 1.00 0.00 C ATOM 496 C THR A 34 -5.174 -6.499 -7.600 1.00 0.00 C ATOM 497 O THR A 34 -4.946 -7.203 -8.584 1.00 0.00 O ATOM 498 CB THR A 34 -7.192 -6.522 -6.132 1.00 0.00 C ATOM 499 OG1 THR A 34 -7.864 -7.231 -5.085 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.002 -6.616 -7.416 1.00 0.00 C ATOM 0 H THR A 34 -5.104 -5.951 -4.714 1.00 0.00 H new ATOM 0 HA THR A 34 -5.845 -8.179 -6.445 1.00 0.00 H new ATOM 0 HB THR A 34 -7.098 -5.472 -5.856 1.00 0.00 H new ATOM 0 HG1 THR A 34 -8.802 -7.368 -5.333 1.00 0.00 H new ATOM 0 HG21 THR A 34 -8.997 -6.204 -7.249 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.503 -6.051 -8.203 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.087 -7.660 -7.717 1.00 0.00 H new ATOM 508 N ASP A 35 -4.916 -5.196 -7.568 1.00 0.00 N ATOM 509 CA ASP A 35 -4.336 -4.503 -8.713 1.00 0.00 C ATOM 510 C ASP A 35 -2.840 -4.284 -8.515 1.00 0.00 C ATOM 511 O ASP A 35 -2.161 -3.749 -9.391 1.00 0.00 O ATOM 512 CB ASP A 35 -5.036 -3.161 -8.931 1.00 0.00 C ATOM 513 CG ASP A 35 -5.559 -2.563 -7.639 1.00 0.00 C ATOM 514 OD1 ASP A 35 -4.753 -2.376 -6.704 1.00 0.00 O ATOM 515 OD2 ASP A 35 -6.774 -2.284 -7.563 1.00 0.00 O ATOM 0 H ASP A 35 -5.099 -4.598 -6.762 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.480 -5.127 -9.595 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.340 -2.463 -9.395 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.864 -3.295 -9.627 1.00 0.00 H new ATOM 520 N GLN A 36 -2.334 -4.701 -7.359 1.00 0.00 N ATOM 521 CA GLN A 36 -0.918 -4.548 -7.046 1.00 0.00 C ATOM 522 C GLN A 36 -0.476 -3.098 -7.214 1.00 0.00 C ATOM 523 O GLN A 36 0.512 -2.812 -7.891 1.00 0.00 O ATOM 524 CB GLN A 36 -0.075 -5.457 -7.943 1.00 0.00 C ATOM 525 CG GLN A 36 0.136 -6.849 -7.371 1.00 0.00 C ATOM 526 CD GLN A 36 -0.917 -7.836 -7.834 1.00 0.00 C ATOM 527 OE1 GLN A 36 -2.166 -7.593 -7.452 1.00 0.00 O flip ATOM 528 NE2 GLN A 36 -0.613 -8.807 -8.528 1.00 0.00 N flip ATOM 0 H GLN A 36 -2.883 -5.147 -6.624 1.00 0.00 H new ATOM 0 HA GLN A 36 -0.769 -4.836 -6.005 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.558 -5.543 -8.916 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.896 -4.990 -8.109 1.00 0.00 H new ATOM 0 HG2 GLN A 36 1.122 -7.212 -7.662 1.00 0.00 H new ATOM 0 HG3 GLN A 36 0.125 -6.796 -6.282 1.00 0.00 H new ATOM 0 HE21 GLN A 36 0.359 -8.956 -8.799 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.333 -9.462 -8.832 1.00 0.00 H new ATOM 537 N THR A 37 -1.216 -2.184 -6.593 1.00 0.00 N ATOM 538 CA THR A 37 -0.902 -0.763 -6.675 1.00 0.00 C ATOM 539 C THR A 37 -0.840 -0.133 -5.288 1.00 0.00 C ATOM 540 O THR A 37 -1.567 -0.537 -4.379 1.00 0.00 O ATOM 541 CB THR A 37 -1.941 -0.006 -7.524 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.356 1.183 -8.068 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.160 0.358 -6.689 1.00 0.00 C ATOM 0 H THR A 37 -2.037 -2.403 -6.028 1.00 0.00 H new ATOM 0 HA THR A 37 0.075 -0.682 -7.152 1.00 0.00 H new ATOM 0 HB THR A 37 -2.259 -0.659 -8.337 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.022 1.658 -8.608 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.880 0.892 -7.309 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.619 -0.551 -6.300 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.855 0.994 -5.858 1.00 0.00 H new ATOM 551 N CYS A 38 0.031 0.857 -5.132 1.00 0.00 N ATOM 552 CA CYS A 38 0.188 1.543 -3.854 1.00 0.00 C ATOM 553 C CYS A 38 -1.012 2.439 -3.567 1.00 0.00 C ATOM 554 O CYS A 38 -1.503 3.139 -4.453 1.00 0.00 O ATOM 555 CB CYS A 38 1.472 2.374 -3.852 1.00 0.00 C ATOM 556 SG CYS A 38 2.980 1.404 -4.086 1.00 0.00 S ATOM 0 H CYS A 38 0.639 1.203 -5.874 1.00 0.00 H new ATOM 0 HA CYS A 38 0.251 0.788 -3.070 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.408 3.123 -4.641 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.542 2.912 -2.907 1.00 0.00 H new ATOM 0 HG CYS A 38 4.011 2.195 -4.072 1.00 0.00 H new ATOM 562 N ILE A 39 -1.481 2.411 -2.324 1.00 0.00 N ATOM 563 CA ILE A 39 -2.625 3.220 -1.921 1.00 0.00 C ATOM 564 C ILE A 39 -2.484 3.691 -0.478 1.00 0.00 C ATOM 565 O ILE A 39 -1.585 3.256 0.244 1.00 0.00 O ATOM 566 CB ILE A 39 -3.945 2.441 -2.068 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.839 1.078 -1.380 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.300 2.273 -3.538 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.171 0.523 -0.930 1.00 0.00 C ATOM 0 H ILE A 39 -1.087 1.837 -1.579 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.648 4.086 -2.583 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.740 3.009 -1.585 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.372 0.370 -2.065 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.181 1.167 -0.516 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.235 1.720 -3.626 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.413 3.254 -3.999 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.506 1.724 -4.044 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.019 -0.444 -0.451 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.631 1.211 -0.220 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.825 0.402 -1.793 1.00 0.00 H new ATOM 581 N CYS A 40 -3.377 4.582 -0.061 1.00 0.00 N ATOM 582 CA CYS A 40 -3.355 5.112 1.297 1.00 0.00 C ATOM 583 C CYS A 40 -4.412 4.434 2.163 1.00 0.00 C ATOM 584 O CYS A 40 -5.287 3.730 1.657 1.00 0.00 O ATOM 585 CB CYS A 40 -3.586 6.624 1.280 1.00 0.00 C ATOM 586 SG CYS A 40 -5.300 7.110 0.900 1.00 0.00 S ATOM 0 H CYS A 40 -4.126 4.953 -0.645 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.374 4.906 1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.310 7.034 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.920 7.074 0.544 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.705 6.479 -0.162 1.00 0.00 H new ATOM 591 N TYR A 41 -4.325 4.651 3.471 1.00 0.00 N ATOM 592 CA TYR A 41 -5.273 4.060 4.408 1.00 0.00 C ATOM 593 C TYR A 41 -6.702 4.471 4.070 1.00 0.00 C ATOM 594 O TYR A 41 -7.626 3.658 4.129 1.00 0.00 O ATOM 595 CB TYR A 41 -4.934 4.478 5.840 1.00 0.00 C ATOM 596 CG TYR A 41 -4.290 5.843 5.935 1.00 0.00 C ATOM 597 CD1 TYR A 41 -5.062 6.989 6.079 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.909 5.986 5.883 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.477 8.238 6.166 1.00 0.00 C ATOM 600 CE2 TYR A 41 -2.315 7.230 5.971 1.00 0.00 C ATOM 601 CZ TYR A 41 -3.104 8.353 6.112 1.00 0.00 C ATOM 602 OH TYR A 41 -2.518 9.595 6.199 1.00 0.00 O ATOM 0 H TYR A 41 -3.608 5.232 3.906 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.198 2.976 4.326 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.846 4.473 6.437 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.264 3.738 6.277 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -6.138 6.902 6.124 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.289 5.109 5.772 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -5.092 9.119 6.276 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -1.240 7.323 5.930 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.544 9.502 6.146 1.00 0.00 H new ATOM 612 N LEU A 42 -6.877 5.740 3.716 1.00 0.00 N ATOM 613 CA LEU A 42 -8.194 6.262 3.367 1.00 0.00 C ATOM 614 C LEU A 42 -8.748 5.561 2.130 1.00 0.00 C ATOM 615 O LEU A 42 -9.959 5.529 1.912 1.00 0.00 O ATOM 616 CB LEU A 42 -8.118 7.770 3.122 1.00 0.00 C ATOM 617 CG LEU A 42 -7.658 8.620 4.307 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.468 10.068 3.883 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.657 8.524 5.451 1.00 0.00 C ATOM 0 H LEU A 42 -6.124 6.426 3.663 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.867 6.069 4.203 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.440 7.949 2.288 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -9.103 8.118 2.812 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.699 8.236 4.655 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -7.141 10.658 4.739 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.715 10.121 3.097 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.412 10.464 3.509 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -8.314 9.135 6.286 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.630 8.882 5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.743 7.486 5.772 1.00 0.00 H new ATOM 631 N CYS A 43 -7.853 5.000 1.324 1.00 0.00 N ATOM 632 CA CYS A 43 -8.250 4.298 0.110 1.00 0.00 C ATOM 633 C CYS A 43 -8.757 2.895 0.434 1.00 0.00 C ATOM 634 O CYS A 43 -9.863 2.519 0.046 1.00 0.00 O ATOM 635 CB CYS A 43 -7.074 4.214 -0.864 1.00 0.00 C ATOM 636 SG CYS A 43 -6.957 5.624 -2.011 1.00 0.00 S ATOM 0 H CYS A 43 -6.847 5.018 1.490 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.059 4.860 -0.356 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.148 4.146 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.160 3.295 -1.443 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.931 5.463 -2.793 1.00 0.00 H new ATOM 641 N MET A 44 -7.941 2.127 1.148 1.00 0.00 N ATOM 642 CA MET A 44 -8.307 0.767 1.525 1.00 0.00 C ATOM 643 C MET A 44 -9.676 0.739 2.198 1.00 0.00 C ATOM 644 O MET A 44 -10.354 -0.288 2.206 1.00 0.00 O ATOM 645 CB MET A 44 -7.253 0.173 2.462 1.00 0.00 C ATOM 646 CG MET A 44 -7.314 0.730 3.875 1.00 0.00 C ATOM 647 SD MET A 44 -6.973 -0.520 5.129 1.00 0.00 S ATOM 648 CE MET A 44 -5.197 -0.684 4.969 1.00 0.00 C ATOM 0 H MET A 44 -7.022 2.423 1.477 1.00 0.00 H new ATOM 0 HA MET A 44 -8.356 0.166 0.617 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.381 -0.909 2.501 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.263 0.362 2.048 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.594 1.543 3.972 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.302 1.156 4.051 1.00 0.00 H new ATOM 0 HE1 MET A 44 -4.853 -1.521 5.577 1.00 0.00 H new ATOM 0 HE2 MET A 44 -4.941 -0.864 3.925 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.715 0.233 5.308 1.00 0.00 H new ATOM 658 N PHE A 45 -10.076 1.874 2.762 1.00 0.00 N ATOM 659 CA PHE A 45 -11.363 1.979 3.439 1.00 0.00 C ATOM 660 C PHE A 45 -12.476 2.299 2.445 1.00 0.00 C ATOM 661 O PHE A 45 -13.606 1.835 2.592 1.00 0.00 O ATOM 662 CB PHE A 45 -11.307 3.057 4.523 1.00 0.00 C ATOM 663 CG PHE A 45 -10.144 2.904 5.461 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.734 1.648 5.878 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.461 4.017 5.926 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.664 1.504 6.741 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.391 3.878 6.789 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.992 2.620 7.198 1.00 0.00 C ATOM 0 H PHE A 45 -9.527 2.734 2.764 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.580 1.017 3.904 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.254 4.036 4.048 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.233 3.032 5.098 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.256 0.771 5.525 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.768 5.003 5.610 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.354 0.519 7.058 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.866 4.753 7.144 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.157 2.510 7.873 1.00 0.00 H new ATOM 678 N GLN A 46 -12.146 3.095 1.433 1.00 0.00 N ATOM 679 CA GLN A 46 -13.117 3.479 0.415 1.00 0.00 C ATOM 680 C GLN A 46 -12.708 2.949 -0.955 1.00 0.00 C ATOM 681 O GLN A 46 -13.285 1.984 -1.455 1.00 0.00 O ATOM 682 CB GLN A 46 -13.261 5.001 0.364 1.00 0.00 C ATOM 683 CG GLN A 46 -14.338 5.541 1.290 1.00 0.00 C ATOM 684 CD GLN A 46 -14.662 6.997 1.021 1.00 0.00 C ATOM 685 OE1 GLN A 46 -14.010 7.899 1.548 1.00 0.00 O ATOM 686 NE2 GLN A 46 -15.675 7.236 0.196 1.00 0.00 N ATOM 0 H GLN A 46 -11.214 3.486 1.296 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.078 3.040 0.682 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.306 5.457 0.626 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.488 5.302 -0.659 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -15.243 4.944 1.176 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -14.012 5.430 2.324 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -16.189 6.459 -0.219 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.939 8.197 -0.022 1.00 0.00 H new ATOM 695 N GLU A 47 -11.708 3.587 -1.556 1.00 0.00 N ATOM 696 CA GLU A 47 -11.223 3.179 -2.870 1.00 0.00 C ATOM 697 C GLU A 47 -11.133 1.659 -2.969 1.00 0.00 C ATOM 698 O GLU A 47 -11.814 1.037 -3.785 1.00 0.00 O ATOM 699 CB GLU A 47 -9.853 3.801 -3.148 1.00 0.00 C ATOM 700 CG GLU A 47 -9.927 5.212 -3.707 1.00 0.00 C ATOM 701 CD GLU A 47 -8.695 5.588 -4.506 1.00 0.00 C ATOM 702 OE1 GLU A 47 -8.164 4.714 -5.223 1.00 0.00 O ATOM 703 OE2 GLU A 47 -8.261 6.756 -4.415 1.00 0.00 O ATOM 0 H GLU A 47 -11.219 4.387 -1.155 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.933 3.533 -3.617 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.276 3.815 -2.224 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.312 3.168 -3.852 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.808 5.301 -4.342 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.052 5.918 -2.886 1.00 0.00 H new ATOM 710 N HIS A 48 -10.287 1.066 -2.132 1.00 0.00 N ATOM 711 CA HIS A 48 -10.107 -0.381 -2.124 1.00 0.00 C ATOM 712 C HIS A 48 -10.641 -0.988 -0.831 1.00 0.00 C ATOM 713 O HIS A 48 -9.876 -1.310 0.079 1.00 0.00 O ATOM 714 CB HIS A 48 -8.629 -0.734 -2.295 1.00 0.00 C ATOM 715 CG HIS A 48 -7.968 -0.011 -3.428 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.497 -0.651 -4.555 1.00 0.00 N ATOM 717 CD2 HIS A 48 -7.703 1.304 -3.605 1.00 0.00 C ATOM 718 CE1 HIS A 48 -6.968 0.239 -5.376 1.00 0.00 C ATOM 719 NE2 HIS A 48 -7.081 1.434 -4.823 1.00 0.00 N ATOM 0 H HIS A 48 -9.716 1.566 -1.451 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.671 -0.797 -2.959 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.100 -0.504 -1.370 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.537 -1.808 -2.457 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.937 2.103 -2.917 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.520 0.026 -6.335 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.759 2.310 -5.234 1.00 0.00 H new ATOM 727 N LYS A 49 -11.959 -1.142 -0.754 1.00 0.00 N ATOM 728 CA LYS A 49 -12.596 -1.711 0.427 1.00 0.00 C ATOM 729 C LYS A 49 -12.687 -3.230 0.319 1.00 0.00 C ATOM 730 O LYS A 49 -12.412 -3.947 1.280 1.00 0.00 O ATOM 731 CB LYS A 49 -13.995 -1.118 0.613 1.00 0.00 C ATOM 732 CG LYS A 49 -14.759 -1.716 1.781 1.00 0.00 C ATOM 733 CD LYS A 49 -15.718 -0.709 2.394 1.00 0.00 C ATOM 734 CE LYS A 49 -15.909 -0.956 3.883 1.00 0.00 C ATOM 735 NZ LYS A 49 -16.996 -0.111 4.450 1.00 0.00 N ATOM 0 H LYS A 49 -12.607 -0.880 -1.497 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.984 -1.462 1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.907 -0.042 0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.569 -1.269 -0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.315 -2.591 1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.056 -2.059 2.540 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.337 0.300 2.237 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.682 -0.768 1.888 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -16.142 -2.008 4.050 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.977 -0.749 4.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -17.095 -0.309 5.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.762 0.893 4.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.891 -0.327 3.967 1.00 0.00 H new ATOM 749 N ASN A 50 -13.071 -3.713 -0.858 1.00 0.00 N ATOM 750 CA ASN A 50 -13.196 -5.147 -1.092 1.00 0.00 C ATOM 751 C ASN A 50 -11.823 -5.796 -1.239 1.00 0.00 C ATOM 752 O ASN A 50 -11.461 -6.687 -0.470 1.00 0.00 O ATOM 753 CB ASN A 50 -14.034 -5.409 -2.346 1.00 0.00 C ATOM 754 CG ASN A 50 -15.516 -5.200 -2.105 1.00 0.00 C ATOM 755 OD1 ASN A 50 -15.860 -4.091 -1.461 1.00 0.00 O flip ATOM 756 ND2 ASN A 50 -16.342 -6.026 -2.494 1.00 0.00 N flip ATOM 0 H ASN A 50 -13.301 -3.132 -1.665 1.00 0.00 H new ATOM 0 HA ASN A 50 -13.696 -5.589 -0.230 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -13.702 -4.748 -3.146 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.865 -6.431 -2.686 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -16.032 -6.865 -2.985 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -17.336 -5.872 -2.325 1.00 0.00 H new ATOM 763 N HIS A 51 -11.064 -5.343 -2.231 1.00 0.00 N ATOM 764 CA HIS A 51 -9.730 -5.878 -2.478 1.00 0.00 C ATOM 765 C HIS A 51 -8.986 -6.110 -1.166 1.00 0.00 C ATOM 766 O HIS A 51 -9.313 -5.512 -0.142 1.00 0.00 O ATOM 767 CB HIS A 51 -8.932 -4.926 -3.369 1.00 0.00 C ATOM 768 CG HIS A 51 -9.607 -4.615 -4.670 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.271 -3.530 -5.452 1.00 0.00 N ATOM 770 CD2 HIS A 51 -10.603 -5.256 -5.325 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.032 -3.516 -6.531 1.00 0.00 C ATOM 772 NE2 HIS A 51 -10.849 -4.553 -6.479 1.00 0.00 N ATOM 0 H HIS A 51 -11.350 -4.607 -2.877 1.00 0.00 H new ATOM 0 HA HIS A 51 -9.838 -6.835 -2.988 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.758 -3.996 -2.828 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -7.955 -5.365 -3.572 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -8.548 -2.845 -5.231 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.110 -6.153 -5.001 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -9.993 -2.782 -7.322 1.00 0.00 H new ATOM 780 N SER A 52 -7.983 -6.982 -1.206 1.00 0.00 N ATOM 781 CA SER A 52 -7.196 -7.297 -0.020 1.00 0.00 C ATOM 782 C SER A 52 -5.952 -6.416 0.056 1.00 0.00 C ATOM 783 O SER A 52 -4.933 -6.705 -0.572 1.00 0.00 O ATOM 784 CB SER A 52 -6.791 -8.772 -0.027 1.00 0.00 C ATOM 785 OG SER A 52 -7.764 -9.571 0.622 1.00 0.00 O ATOM 0 H SER A 52 -7.697 -7.483 -2.047 1.00 0.00 H new ATOM 0 HA SER A 52 -7.813 -7.102 0.857 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.663 -9.112 -1.055 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.828 -8.890 0.470 1.00 0.00 H new ATOM 0 HG SER A 52 -7.483 -10.510 0.603 1.00 0.00 H new ATOM 791 N THR A 53 -6.044 -5.339 0.829 1.00 0.00 N ATOM 792 CA THR A 53 -4.928 -4.414 0.987 1.00 0.00 C ATOM 793 C THR A 53 -4.024 -4.836 2.139 1.00 0.00 C ATOM 794 O THR A 53 -4.496 -5.325 3.166 1.00 0.00 O ATOM 795 CB THR A 53 -5.421 -2.976 1.236 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.430 -2.973 2.251 1.00 0.00 O ATOM 797 CG2 THR A 53 -5.978 -2.366 -0.042 1.00 0.00 C ATOM 0 H THR A 53 -6.880 -5.085 1.356 1.00 0.00 H new ATOM 0 HA THR A 53 -4.362 -4.440 0.056 1.00 0.00 H new ATOM 0 HB THR A 53 -4.573 -2.377 1.566 1.00 0.00 H new ATOM 0 HG1 THR A 53 -6.033 -2.705 3.106 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.320 -1.351 0.158 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.199 -2.343 -0.804 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.815 -2.967 -0.397 1.00 0.00 H new ATOM 805 N VAL A 54 -2.720 -4.643 1.964 1.00 0.00 N ATOM 806 CA VAL A 54 -1.749 -5.001 2.990 1.00 0.00 C ATOM 807 C VAL A 54 -0.621 -3.979 3.061 1.00 0.00 C ATOM 808 O VAL A 54 -0.124 -3.513 2.034 1.00 0.00 O ATOM 809 CB VAL A 54 -1.148 -6.396 2.732 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.237 -7.458 2.748 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.394 -6.414 1.411 1.00 0.00 C ATOM 0 H VAL A 54 -2.312 -4.240 1.120 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.283 -5.014 3.940 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.442 -6.622 3.531 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -1.794 -8.437 2.564 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.729 -7.460 3.720 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.970 -7.240 1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.024 -7.407 1.244 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.077 -6.167 0.599 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.412 -5.681 1.442 1.00 0.00 H new ATOM 821 N THR A 55 -0.219 -3.632 4.279 1.00 0.00 N ATOM 822 CA THR A 55 0.851 -2.663 4.485 1.00 0.00 C ATOM 823 C THR A 55 2.051 -2.973 3.597 1.00 0.00 C ATOM 824 O THR A 55 2.545 -4.100 3.575 1.00 0.00 O ATOM 825 CB THR A 55 1.309 -2.635 5.955 1.00 0.00 C ATOM 826 OG1 THR A 55 1.383 -3.969 6.471 1.00 0.00 O ATOM 827 CG2 THR A 55 0.353 -1.810 6.804 1.00 0.00 C ATOM 0 H THR A 55 -0.618 -4.008 5.139 1.00 0.00 H new ATOM 0 HA THR A 55 0.448 -1.686 4.219 1.00 0.00 H new ATOM 0 HB THR A 55 2.296 -2.175 5.996 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.676 -3.942 7.406 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.697 -1.805 7.838 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.321 -0.788 6.427 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.645 -2.246 6.756 1.00 0.00 H new ATOM 835 N VAL A 56 2.516 -1.965 2.865 1.00 0.00 N ATOM 836 CA VAL A 56 3.660 -2.130 1.977 1.00 0.00 C ATOM 837 C VAL A 56 4.681 -3.095 2.568 1.00 0.00 C ATOM 838 O VAL A 56 5.020 -4.107 1.956 1.00 0.00 O ATOM 839 CB VAL A 56 4.348 -0.782 1.692 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.558 -0.979 0.792 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.364 0.197 1.069 1.00 0.00 C ATOM 0 H VAL A 56 2.118 -1.026 2.870 1.00 0.00 H new ATOM 0 HA VAL A 56 3.278 -2.539 1.042 1.00 0.00 H new ATOM 0 HB VAL A 56 4.693 -0.363 2.637 1.00 0.00 H new ATOM 0 HG11 VAL A 56 6.031 -0.015 0.602 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.271 -1.643 1.281 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.241 -1.420 -0.153 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.867 1.144 0.874 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.987 -0.213 0.132 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.532 0.362 1.754 1.00 0.00 H new ATOM 851 N GLU A 57 5.167 -2.774 3.763 1.00 0.00 N ATOM 852 CA GLU A 57 6.151 -3.613 4.438 1.00 0.00 C ATOM 853 C GLU A 57 5.734 -5.080 4.396 1.00 0.00 C ATOM 854 O GLU A 57 6.560 -5.964 4.174 1.00 0.00 O ATOM 855 CB GLU A 57 6.329 -3.162 5.889 1.00 0.00 C ATOM 856 CG GLU A 57 5.057 -3.254 6.715 1.00 0.00 C ATOM 857 CD GLU A 57 5.248 -2.765 8.137 1.00 0.00 C ATOM 858 OE1 GLU A 57 6.003 -1.789 8.334 1.00 0.00 O ATOM 859 OE2 GLU A 57 4.642 -3.358 9.055 1.00 0.00 O ATOM 0 H GLU A 57 4.896 -1.940 4.283 1.00 0.00 H new ATOM 0 HA GLU A 57 7.101 -3.508 3.914 1.00 0.00 H new ATOM 0 HB2 GLU A 57 7.102 -3.771 6.358 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.685 -2.132 5.899 1.00 0.00 H new ATOM 0 HG2 GLU A 57 4.274 -2.667 6.235 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.714 -4.289 6.734 1.00 0.00 H new ATOM 866 N GLU A 58 4.446 -5.330 4.612 1.00 0.00 N ATOM 867 CA GLU A 58 3.920 -6.690 4.601 1.00 0.00 C ATOM 868 C GLU A 58 4.111 -7.335 3.232 1.00 0.00 C ATOM 869 O GLU A 58 4.602 -8.458 3.127 1.00 0.00 O ATOM 870 CB GLU A 58 2.436 -6.689 4.975 1.00 0.00 C ATOM 871 CG GLU A 58 1.953 -8.011 5.548 1.00 0.00 C ATOM 872 CD GLU A 58 0.780 -7.842 6.494 1.00 0.00 C ATOM 873 OE1 GLU A 58 0.611 -6.731 7.039 1.00 0.00 O ATOM 874 OE2 GLU A 58 0.030 -8.822 6.689 1.00 0.00 O ATOM 0 H GLU A 58 3.748 -4.609 4.797 1.00 0.00 H new ATOM 0 HA GLU A 58 4.472 -7.273 5.338 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.254 -5.899 5.703 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.847 -6.449 4.090 1.00 0.00 H new ATOM 0 HG2 GLU A 58 1.664 -8.673 4.732 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.774 -8.496 6.076 1.00 0.00 H new