USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=17 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 -140:sc= -4.07! (180deg=-5.74!) USER MOD Set 1.2: A 53 THR OG1 : rot -113:sc= -0.746 USER MOD Set 2.1: A 21 CYS SG : rot 143:sc= 1.24 USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.102 K(o=1.8,f=0.68) USER MOD Set 2.3: A 40 CYS SG : rot -38:sc= 0.437 USER MOD Set 2.4: A 43 CYS SG : rot 180:sc= 0.00961 USER MOD Set 3.1: A 32 CYS SG : rot -149:sc= -1.1 USER MOD Set 3.2: A 34 THR OG1 : rot -150:sc= -0.166 USER MOD Set 3.3: A 48 HIS :FLIP no HD1:sc= -5.49! C(o=-8.1!,f=-6.8!) USER MOD Set 3.4: A 51 HIS : no HD1:sc= -0.0176 K(o=-6.8,f=-8.7) 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 -120:sc= 0 (180deg=-2.32!) USER MOD Single : A 33 GLN : amide:sc= -0.659 X(o=-0.66,f=-0.26) USER MOD Single : A 36 GLN : amide:sc= -0.0562 K(o=-0.056,f=-0.67) 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= -1.84 USER MOD Single : A 46 GLN : amide:sc= -0.654 K(o=-0.65,f=-1.7!) USER MOD Single : A 49 LYS NZ :NH3+ -164:sc= -0.107 (180deg=-0.411) USER MOD Single : A 50 ASN : amide:sc= -0.604 X(o=-0.6,f=-0.13) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 130:sc= -0.957 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.804 9.753 -1.902 1.00 0.00 N ATOM 275 CA LYS A 20 1.486 9.954 -1.312 1.00 0.00 C ATOM 276 C LYS A 20 0.384 9.621 -2.313 1.00 0.00 C ATOM 277 O LYS A 20 0.636 9.503 -3.512 1.00 0.00 O ATOM 278 CB LYS A 20 1.335 11.400 -0.834 1.00 0.00 C ATOM 279 CG LYS A 20 2.180 11.730 0.384 1.00 0.00 C ATOM 280 CD LYS A 20 2.597 13.191 0.394 1.00 0.00 C ATOM 281 CE LYS A 20 3.532 13.512 -0.762 1.00 0.00 C ATOM 282 NZ LYS A 20 4.418 14.668 -0.454 1.00 0.00 N ATOM 0 HA LYS A 20 1.391 9.283 -0.458 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.607 12.073 -1.647 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.287 11.589 -0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.617 11.505 1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.067 11.097 0.395 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.711 13.824 0.333 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.091 13.423 1.338 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.142 12.638 -0.989 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.945 13.732 -1.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.040 14.855 -1.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.837 15.509 -0.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.997 14.449 0.382 1.00 0.00 H new ATOM 296 N CYS A 21 -0.838 9.471 -1.813 1.00 0.00 N ATOM 297 CA CYS A 21 -1.978 9.152 -2.663 1.00 0.00 C ATOM 298 C CYS A 21 -2.362 10.348 -3.530 1.00 0.00 C ATOM 299 O CYS A 21 -2.566 11.460 -3.042 1.00 0.00 O ATOM 300 CB CYS A 21 -3.173 8.723 -1.809 1.00 0.00 C ATOM 301 SG CYS A 21 -4.641 8.239 -2.773 1.00 0.00 S ATOM 0 H CYS A 21 -1.064 9.565 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.692 8.328 -3.317 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.873 7.886 -1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.443 9.543 -1.143 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.233 7.240 -2.190 1.00 0.00 H new ATOM 306 N PRO A 22 -2.463 10.116 -4.847 1.00 0.00 N ATOM 307 CA PRO A 22 -2.823 11.161 -5.809 1.00 0.00 C ATOM 308 C PRO A 22 -4.279 11.596 -5.675 1.00 0.00 C ATOM 309 O PRO A 22 -4.675 12.641 -6.192 1.00 0.00 O ATOM 310 CB PRO A 22 -2.588 10.491 -7.165 1.00 0.00 C ATOM 311 CG PRO A 22 -2.737 9.033 -6.898 1.00 0.00 C ATOM 312 CD PRO A 22 -2.233 8.815 -5.498 1.00 0.00 C ATOM 0 HA PRO A 22 -2.240 12.070 -5.660 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.310 10.834 -7.906 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.597 10.723 -7.555 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.778 8.724 -6.991 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.165 8.444 -7.615 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.774 8.013 -4.996 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.178 8.542 -5.489 1.00 0.00 H new ATOM 320 N VAL A 23 -5.071 10.788 -4.978 1.00 0.00 N ATOM 321 CA VAL A 23 -6.483 11.091 -4.774 1.00 0.00 C ATOM 322 C VAL A 23 -6.710 11.776 -3.431 1.00 0.00 C ATOM 323 O VAL A 23 -7.566 12.652 -3.306 1.00 0.00 O ATOM 324 CB VAL A 23 -7.345 9.816 -4.839 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.812 10.152 -4.623 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.142 9.104 -6.168 1.00 0.00 C ATOM 0 H VAL A 23 -4.759 9.919 -4.545 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.781 11.765 -5.577 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.030 9.144 -4.041 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.405 9.239 -4.672 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.939 10.615 -3.644 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.145 10.843 -5.397 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.758 8.205 -6.197 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.429 9.768 -6.984 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.093 8.828 -6.277 1.00 0.00 H new ATOM 336 N HIS A 24 -5.937 11.372 -2.428 1.00 0.00 N ATOM 337 CA HIS A 24 -6.053 11.949 -1.094 1.00 0.00 C ATOM 338 C HIS A 24 -4.860 12.849 -0.785 1.00 0.00 C ATOM 339 O HIS A 24 -5.025 13.980 -0.329 1.00 0.00 O ATOM 340 CB HIS A 24 -6.155 10.842 -0.044 1.00 0.00 C ATOM 341 CG HIS A 24 -7.434 10.065 -0.116 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.543 8.854 -0.766 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.662 10.333 0.387 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.784 8.411 -0.661 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.483 9.290 0.034 1.00 0.00 N ATOM 0 H HIS A 24 -5.224 10.648 -2.514 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.960 12.554 -1.065 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.316 10.157 -0.167 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -6.063 11.284 0.948 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.785 8.375 -1.252 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.944 11.205 0.959 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.162 7.487 -1.073 1.00 0.00 H new ATOM 353 N GLY A 25 -3.658 12.339 -1.037 1.00 0.00 N ATOM 354 CA GLY A 25 -2.456 13.110 -0.779 1.00 0.00 C ATOM 355 C GLY A 25 -1.759 12.687 0.499 1.00 0.00 C ATOM 356 O GLY A 25 -0.991 13.454 1.079 1.00 0.00 O ATOM 0 H GLY A 25 -3.495 11.406 -1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.769 12.998 -1.618 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.713 14.167 -0.716 1.00 0.00 H new ATOM 360 N LYS A 26 -2.027 11.463 0.940 1.00 0.00 N ATOM 361 CA LYS A 26 -1.421 10.938 2.158 1.00 0.00 C ATOM 362 C LYS A 26 -0.355 9.897 1.830 1.00 0.00 C ATOM 363 O LYS A 26 -0.520 9.091 0.914 1.00 0.00 O ATOM 364 CB LYS A 26 -2.492 10.319 3.059 1.00 0.00 C ATOM 365 CG LYS A 26 -3.685 11.228 3.297 1.00 0.00 C ATOM 366 CD LYS A 26 -3.350 12.346 4.270 1.00 0.00 C ATOM 367 CE LYS A 26 -3.657 11.947 5.705 1.00 0.00 C ATOM 368 NZ LYS A 26 -2.743 12.614 6.674 1.00 0.00 N ATOM 0 H LYS A 26 -2.661 10.815 0.472 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.946 11.766 2.684 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.839 9.388 2.610 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.044 10.063 4.019 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.012 11.655 2.349 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.517 10.642 3.687 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.295 12.603 4.181 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.919 13.239 4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.689 12.207 5.941 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.569 10.865 5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.985 12.316 7.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.760 12.346 6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.845 13.646 6.594 1.00 0.00 H new ATOM 382 N THR A 27 0.739 9.920 2.584 1.00 0.00 N ATOM 383 CA THR A 27 1.832 8.979 2.374 1.00 0.00 C ATOM 384 C THR A 27 1.319 7.545 2.313 1.00 0.00 C ATOM 385 O THR A 27 1.058 6.925 3.343 1.00 0.00 O ATOM 386 CB THR A 27 2.889 9.086 3.490 1.00 0.00 C ATOM 387 OG1 THR A 27 3.379 10.429 3.572 1.00 0.00 O ATOM 388 CG2 THR A 27 4.046 8.133 3.233 1.00 0.00 C ATOM 0 H THR A 27 0.892 10.580 3.346 1.00 0.00 H new ATOM 0 HA THR A 27 2.293 9.239 1.421 1.00 0.00 H new ATOM 0 HB THR A 27 2.418 8.813 4.434 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.049 10.490 4.285 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.779 8.227 4.034 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.674 7.109 3.200 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.516 8.379 2.281 1.00 0.00 H new ATOM 396 N MET A 28 1.177 7.023 1.099 1.00 0.00 N ATOM 397 CA MET A 28 0.697 5.660 0.904 1.00 0.00 C ATOM 398 C MET A 28 1.583 4.661 1.640 1.00 0.00 C ATOM 399 O MET A 28 2.766 4.523 1.332 1.00 0.00 O ATOM 400 CB MET A 28 0.654 5.320 -0.587 1.00 0.00 C ATOM 401 CG MET A 28 -0.338 6.161 -1.374 1.00 0.00 C ATOM 402 SD MET A 28 -0.557 5.575 -3.065 1.00 0.00 S ATOM 403 CE MET A 28 0.828 6.366 -3.880 1.00 0.00 C ATOM 0 H MET A 28 1.388 7.523 0.235 1.00 0.00 H new ATOM 0 HA MET A 28 -0.311 5.595 1.313 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.649 5.455 -1.011 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.398 4.267 -0.704 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.301 6.153 -0.863 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.004 7.196 -1.394 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.460 7.020 -4.670 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.390 6.954 -3.154 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.479 5.606 -4.312 1.00 0.00 H new ATOM 413 N GLU A 29 1.003 3.967 2.615 1.00 0.00 N ATOM 414 CA GLU A 29 1.742 2.982 3.395 1.00 0.00 C ATOM 415 C GLU A 29 1.126 1.594 3.242 1.00 0.00 C ATOM 416 O GLU A 29 1.311 0.723 4.093 1.00 0.00 O ATOM 417 CB GLU A 29 1.765 3.381 4.872 1.00 0.00 C ATOM 418 CG GLU A 29 2.028 4.861 5.098 1.00 0.00 C ATOM 419 CD GLU A 29 2.727 5.134 6.416 1.00 0.00 C ATOM 420 OE1 GLU A 29 3.748 4.471 6.694 1.00 0.00 O ATOM 421 OE2 GLU A 29 2.252 6.010 7.169 1.00 0.00 O ATOM 0 H GLU A 29 0.024 4.069 2.883 1.00 0.00 H new ATOM 0 HA GLU A 29 2.764 2.951 3.018 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.810 3.117 5.326 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.533 2.802 5.384 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.637 5.247 4.281 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.082 5.402 5.073 1.00 0.00 H new ATOM 428 N LEU A 30 0.394 1.395 2.151 1.00 0.00 N ATOM 429 CA LEU A 30 -0.249 0.113 1.885 1.00 0.00 C ATOM 430 C LEU A 30 -0.144 -0.253 0.408 1.00 0.00 C ATOM 431 O LEU A 30 0.289 0.555 -0.413 1.00 0.00 O ATOM 432 CB LEU A 30 -1.719 0.161 2.306 1.00 0.00 C ATOM 433 CG LEU A 30 -2.001 0.734 3.696 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.358 1.419 3.726 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.932 -0.363 4.748 1.00 0.00 C ATOM 0 H LEU A 30 0.231 2.105 1.437 1.00 0.00 H new ATOM 0 HA LEU A 30 0.266 -0.651 2.467 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.267 0.753 1.573 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.122 -0.851 2.264 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.237 1.477 3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.541 1.820 4.723 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.372 2.232 3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.136 0.697 3.477 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.135 0.062 5.731 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.674 -1.129 4.524 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.937 -0.809 4.744 1.00 0.00 H new ATOM 447 N PHE A 31 -0.543 -1.477 0.077 1.00 0.00 N ATOM 448 CA PHE A 31 -0.495 -1.950 -1.301 1.00 0.00 C ATOM 449 C PHE A 31 -1.630 -2.932 -1.579 1.00 0.00 C ATOM 450 O PHE A 31 -1.800 -3.921 -0.865 1.00 0.00 O ATOM 451 CB PHE A 31 0.853 -2.617 -1.586 1.00 0.00 C ATOM 452 CG PHE A 31 0.957 -3.188 -2.971 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.359 -2.395 -4.034 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.654 -4.519 -3.211 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.455 -2.918 -5.309 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.749 -5.048 -4.485 1.00 0.00 C ATOM 457 CZ PHE A 31 1.152 -4.246 -5.535 1.00 0.00 C ATOM 0 H PHE A 31 -0.903 -2.159 0.745 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.614 -1.089 -1.959 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.649 -1.886 -1.442 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.016 -3.413 -0.860 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.600 -1.356 -3.864 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.340 -5.151 -2.393 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.767 -2.288 -6.129 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.509 -6.086 -4.659 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.230 -4.657 -6.531 1.00 0.00 H new ATOM 467 N CYS A 32 -2.404 -2.651 -2.622 1.00 0.00 N ATOM 468 CA CYS A 32 -3.524 -3.506 -2.995 1.00 0.00 C ATOM 469 C CYS A 32 -3.029 -4.812 -3.611 1.00 0.00 C ATOM 470 O CYS A 32 -2.038 -4.829 -4.340 1.00 0.00 O ATOM 471 CB CYS A 32 -4.441 -2.780 -3.982 1.00 0.00 C ATOM 472 SG CYS A 32 -5.989 -3.667 -4.348 1.00 0.00 S ATOM 0 H CYS A 32 -2.276 -1.838 -3.224 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.087 -3.740 -2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.685 -1.797 -3.579 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.899 -2.618 -4.913 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.365 -3.400 -5.564 1.00 0.00 H new ATOM 477 N GLN A 33 -3.727 -5.903 -3.310 1.00 0.00 N ATOM 478 CA GLN A 33 -3.358 -7.213 -3.834 1.00 0.00 C ATOM 479 C GLN A 33 -4.192 -7.563 -5.061 1.00 0.00 C ATOM 480 O GLN A 33 -3.861 -8.485 -5.809 1.00 0.00 O ATOM 481 CB GLN A 33 -3.538 -8.285 -2.757 1.00 0.00 C ATOM 482 CG GLN A 33 -2.579 -8.139 -1.587 1.00 0.00 C ATOM 483 CD GLN A 33 -2.285 -9.460 -0.905 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.131 -10.354 -0.865 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.079 -9.592 -0.364 1.00 0.00 N ATOM 0 H GLN A 33 -4.550 -5.906 -2.707 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.309 -7.177 -4.129 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.561 -8.245 -2.384 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.401 -9.268 -3.208 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.645 -7.701 -1.940 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.002 -7.445 -0.860 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.408 -8.826 -0.420 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.824 -10.460 0.108 1.00 0.00 H new ATOM 494 N THR A 34 -5.277 -6.823 -5.265 1.00 0.00 N ATOM 495 CA THR A 34 -6.160 -7.056 -6.401 1.00 0.00 C ATOM 496 C THR A 34 -5.560 -6.499 -7.687 1.00 0.00 C ATOM 497 O THR A 34 -5.279 -7.244 -8.625 1.00 0.00 O ATOM 498 CB THR A 34 -7.545 -6.420 -6.176 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.222 -7.085 -5.104 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.387 -6.497 -7.440 1.00 0.00 C ATOM 0 H THR A 34 -5.566 -6.056 -4.657 1.00 0.00 H new ATOM 0 HA THR A 34 -6.276 -8.136 -6.495 1.00 0.00 H new ATOM 0 HB THR A 34 -7.401 -5.371 -5.918 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.190 -7.045 -5.254 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.360 -6.042 -7.257 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.883 -5.964 -8.246 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.522 -7.541 -7.724 1.00 0.00 H new ATOM 508 N ASP A 35 -5.365 -5.185 -7.722 1.00 0.00 N ATOM 509 CA ASP A 35 -4.797 -4.528 -8.893 1.00 0.00 C ATOM 510 C ASP A 35 -3.281 -4.412 -8.769 1.00 0.00 C ATOM 511 O ASP A 35 -2.599 -4.026 -9.717 1.00 0.00 O ATOM 512 CB ASP A 35 -5.413 -3.141 -9.076 1.00 0.00 C ATOM 513 CG ASP A 35 -5.835 -2.517 -7.761 1.00 0.00 C ATOM 514 OD1 ASP A 35 -5.015 -2.509 -6.819 1.00 0.00 O ATOM 515 OD2 ASP A 35 -6.984 -2.036 -7.673 1.00 0.00 O ATOM 0 H ASP A 35 -5.592 -4.554 -6.953 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.027 -5.137 -9.767 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.692 -2.489 -9.570 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.279 -3.215 -9.734 1.00 0.00 H new ATOM 520 N GLN A 36 -2.761 -4.749 -7.592 1.00 0.00 N ATOM 521 CA GLN A 36 -1.326 -4.680 -7.344 1.00 0.00 C ATOM 522 C GLN A 36 -0.820 -3.247 -7.470 1.00 0.00 C ATOM 523 O GLN A 36 0.182 -2.987 -8.137 1.00 0.00 O ATOM 524 CB GLN A 36 -0.574 -5.587 -8.319 1.00 0.00 C ATOM 525 CG GLN A 36 -0.803 -7.069 -8.071 1.00 0.00 C ATOM 526 CD GLN A 36 0.192 -7.657 -7.089 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.389 -7.376 -7.157 1.00 0.00 O ATOM 528 NE2 GLN A 36 -0.300 -8.477 -6.168 1.00 0.00 N ATOM 0 H GLN A 36 -3.312 -5.072 -6.797 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.142 -5.022 -6.326 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.881 -5.346 -9.337 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.493 -5.376 -8.249 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -1.814 -7.218 -7.691 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.735 -7.607 -9.017 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.299 -8.682 -6.149 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.321 -8.902 -5.480 1.00 0.00 H new ATOM 537 N THR A 37 -1.519 -2.318 -6.825 1.00 0.00 N ATOM 538 CA THR A 37 -1.142 -0.911 -6.866 1.00 0.00 C ATOM 539 C THR A 37 -0.965 -0.348 -5.461 1.00 0.00 C ATOM 540 O THR A 37 -1.511 -0.882 -4.495 1.00 0.00 O ATOM 541 CB THR A 37 -2.192 -0.070 -7.616 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.603 1.151 -8.077 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.378 0.242 -6.716 1.00 0.00 C ATOM 0 H THR A 37 -2.350 -2.515 -6.268 1.00 0.00 H new ATOM 0 HA THR A 37 -0.193 -0.853 -7.399 1.00 0.00 H new ATOM 0 HB THR A 37 -2.546 -0.648 -8.470 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.276 1.679 -8.554 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.106 0.837 -7.267 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.842 -0.689 -6.390 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.037 0.802 -5.845 1.00 0.00 H new ATOM 551 N CYS A 38 -0.201 0.733 -5.354 1.00 0.00 N ATOM 552 CA CYS A 38 0.048 1.369 -4.065 1.00 0.00 C ATOM 553 C CYS A 38 -1.087 2.320 -3.700 1.00 0.00 C ATOM 554 O CYS A 38 -1.540 3.109 -4.529 1.00 0.00 O ATOM 555 CB CYS A 38 1.375 2.128 -4.095 1.00 0.00 C ATOM 556 SG CYS A 38 2.798 1.110 -4.554 1.00 0.00 S ATOM 0 H CYS A 38 0.257 1.188 -6.144 1.00 0.00 H new ATOM 0 HA CYS A 38 0.102 0.588 -3.307 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.292 2.956 -4.799 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.555 2.563 -3.112 1.00 0.00 H new ATOM 0 HG CYS A 38 3.873 1.841 -4.553 1.00 0.00 H new ATOM 562 N ILE A 39 -1.543 2.238 -2.454 1.00 0.00 N ATOM 563 CA ILE A 39 -2.626 3.090 -1.980 1.00 0.00 C ATOM 564 C ILE A 39 -2.380 3.544 -0.545 1.00 0.00 C ATOM 565 O ILE A 39 -1.371 3.190 0.065 1.00 0.00 O ATOM 566 CB ILE A 39 -3.984 2.368 -2.053 1.00 0.00 C ATOM 567 CG1 ILE A 39 -3.930 1.054 -1.273 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.372 2.115 -3.502 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.288 0.564 -0.820 1.00 0.00 C ATOM 0 H ILE A 39 -1.179 1.590 -1.755 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.652 3.961 -2.635 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.743 3.006 -1.600 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.466 0.290 -1.896 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.290 1.185 -0.400 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.334 1.604 -3.537 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.447 3.066 -4.030 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.614 1.494 -3.979 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.173 -0.372 -0.273 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.746 1.310 -0.170 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.925 0.401 -1.690 1.00 0.00 H new ATOM 581 N CYS A 40 -3.311 4.327 -0.010 1.00 0.00 N ATOM 582 CA CYS A 40 -3.198 4.828 1.354 1.00 0.00 C ATOM 583 C CYS A 40 -4.262 4.205 2.253 1.00 0.00 C ATOM 584 O CYS A 40 -5.132 3.470 1.785 1.00 0.00 O ATOM 585 CB CYS A 40 -3.329 6.352 1.372 1.00 0.00 C ATOM 586 SG CYS A 40 -4.961 6.965 0.845 1.00 0.00 S ATOM 0 H CYS A 40 -4.153 4.628 -0.501 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.216 4.549 1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.126 6.711 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.565 6.779 0.722 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.403 6.234 -0.135 1.00 0.00 H new ATOM 591 N TYR A 41 -4.185 4.503 3.545 1.00 0.00 N ATOM 592 CA TYR A 41 -5.140 3.970 4.510 1.00 0.00 C ATOM 593 C TYR A 41 -6.556 4.436 4.189 1.00 0.00 C ATOM 594 O TYR A 41 -7.512 3.663 4.277 1.00 0.00 O ATOM 595 CB TYR A 41 -4.758 4.401 5.927 1.00 0.00 C ATOM 596 CG TYR A 41 -4.011 5.714 5.981 1.00 0.00 C ATOM 597 CD1 TYR A 41 -4.694 6.923 6.035 1.00 0.00 C ATOM 598 CD2 TYR A 41 -2.622 5.747 5.978 1.00 0.00 C ATOM 599 CE1 TYR A 41 -4.015 8.125 6.082 1.00 0.00 C ATOM 600 CE2 TYR A 41 -1.935 6.944 6.027 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.636 8.131 6.079 1.00 0.00 C ATOM 602 OH TYR A 41 -1.956 9.326 6.128 1.00 0.00 O ATOM 0 H TYR A 41 -3.472 5.110 3.948 1.00 0.00 H new ATOM 0 HA TYR A 41 -5.112 2.882 4.448 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.663 4.483 6.529 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.143 3.624 6.380 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.774 6.923 6.040 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.070 4.820 5.937 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.562 9.056 6.121 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -0.855 6.951 6.025 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.991 9.154 6.119 1.00 0.00 H new ATOM 612 N LEU A 42 -6.684 5.704 3.816 1.00 0.00 N ATOM 613 CA LEU A 42 -7.984 6.276 3.480 1.00 0.00 C ATOM 614 C LEU A 42 -8.577 5.595 2.251 1.00 0.00 C ATOM 615 O LEU A 42 -9.781 5.672 2.005 1.00 0.00 O ATOM 616 CB LEU A 42 -7.853 7.779 3.231 1.00 0.00 C ATOM 617 CG LEU A 42 -7.312 8.608 4.396 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.245 10.080 4.019 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.175 8.413 5.635 1.00 0.00 C ATOM 0 H LEU A 42 -5.904 6.356 3.738 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.655 6.111 4.323 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.200 7.929 2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.834 8.169 2.959 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.302 8.265 4.622 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.858 10.654 4.861 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.586 10.206 3.160 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -8.243 10.437 3.766 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.775 9.010 6.454 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.196 8.728 5.420 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.172 7.360 5.918 1.00 0.00 H new ATOM 631 N CYS A 43 -7.724 4.926 1.482 1.00 0.00 N ATOM 632 CA CYS A 43 -8.162 4.229 0.279 1.00 0.00 C ATOM 633 C CYS A 43 -8.680 2.834 0.617 1.00 0.00 C ATOM 634 O CYS A 43 -9.759 2.438 0.177 1.00 0.00 O ATOM 635 CB CYS A 43 -7.013 4.129 -0.725 1.00 0.00 C ATOM 636 SG CYS A 43 -6.917 5.528 -1.888 1.00 0.00 S ATOM 0 H CYS A 43 -6.724 4.852 1.671 1.00 0.00 H new ATOM 0 HA CYS A 43 -8.975 4.802 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.072 4.060 -0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.121 3.205 -1.293 1.00 0.00 H new ATOM 0 HG CYS A 43 -5.913 5.353 -2.695 1.00 0.00 H new ATOM 641 N MET A 44 -7.903 2.094 1.400 1.00 0.00 N ATOM 642 CA MET A 44 -8.284 0.744 1.798 1.00 0.00 C ATOM 643 C MET A 44 -9.639 0.745 2.499 1.00 0.00 C ATOM 644 O MET A 44 -10.262 -0.303 2.669 1.00 0.00 O ATOM 645 CB MET A 44 -7.221 0.142 2.720 1.00 0.00 C ATOM 646 CG MET A 44 -7.245 0.713 4.128 1.00 0.00 C ATOM 647 SD MET A 44 -6.839 -0.517 5.383 1.00 0.00 S ATOM 648 CE MET A 44 -5.347 -1.227 4.692 1.00 0.00 C ATOM 0 H MET A 44 -7.006 2.406 1.772 1.00 0.00 H new ATOM 0 HA MET A 44 -8.361 0.135 0.897 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.366 -0.937 2.772 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.236 0.311 2.285 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.538 1.540 4.193 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.234 1.123 4.333 1.00 0.00 H new ATOM 0 HE1 MET A 44 -5.353 -2.306 4.846 1.00 0.00 H new ATOM 0 HE2 MET A 44 -5.303 -1.013 3.624 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.476 -0.795 5.185 1.00 0.00 H new ATOM 658 N PHE A 45 -10.090 1.928 2.903 1.00 0.00 N ATOM 659 CA PHE A 45 -11.371 2.065 3.586 1.00 0.00 C ATOM 660 C PHE A 45 -12.479 2.421 2.599 1.00 0.00 C ATOM 661 O PHE A 45 -13.635 2.044 2.786 1.00 0.00 O ATOM 662 CB PHE A 45 -11.280 3.136 4.676 1.00 0.00 C ATOM 663 CG PHE A 45 -10.101 2.962 5.590 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.727 1.702 6.028 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.367 4.059 6.011 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.642 1.539 6.868 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.281 3.902 6.852 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.919 2.641 7.282 1.00 0.00 C ATOM 0 H PHE A 45 -9.587 2.805 2.769 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.613 1.107 4.046 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.223 4.118 4.206 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.195 3.119 5.269 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.290 0.837 5.709 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.646 5.048 5.678 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.359 0.551 7.201 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.716 4.765 7.172 1.00 0.00 H new ATOM 0 HZ PHE A 45 -7.072 2.516 7.941 1.00 0.00 H new ATOM 678 N GLN A 46 -12.115 3.150 1.549 1.00 0.00 N ATOM 679 CA GLN A 46 -13.078 3.558 0.532 1.00 0.00 C ATOM 680 C GLN A 46 -12.687 3.014 -0.838 1.00 0.00 C ATOM 681 O GLN A 46 -13.288 2.060 -1.331 1.00 0.00 O ATOM 682 CB GLN A 46 -13.178 5.084 0.478 1.00 0.00 C ATOM 683 CG GLN A 46 -14.241 5.657 1.401 1.00 0.00 C ATOM 684 CD GLN A 46 -15.638 5.189 1.043 1.00 0.00 C ATOM 685 OE1 GLN A 46 -16.048 4.086 1.406 1.00 0.00 O ATOM 686 NE2 GLN A 46 -16.378 6.028 0.328 1.00 0.00 N ATOM 0 H GLN A 46 -11.161 3.470 1.380 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.050 3.146 0.802 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.211 5.513 0.741 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.394 5.390 -0.546 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -14.018 5.370 2.429 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -14.205 6.746 1.359 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.998 6.932 0.049 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -17.327 5.768 0.058 1.00 0.00 H new ATOM 695 N GLU A 47 -11.677 3.627 -1.447 1.00 0.00 N ATOM 696 CA GLU A 47 -11.208 3.203 -2.761 1.00 0.00 C ATOM 697 C GLU A 47 -11.149 1.681 -2.853 1.00 0.00 C ATOM 698 O GLU A 47 -11.862 1.067 -3.646 1.00 0.00 O ATOM 699 CB GLU A 47 -9.828 3.797 -3.050 1.00 0.00 C ATOM 700 CG GLU A 47 -9.879 5.167 -3.705 1.00 0.00 C ATOM 701 CD GLU A 47 -10.844 6.109 -3.011 1.00 0.00 C ATOM 702 OE1 GLU A 47 -10.935 6.053 -1.767 1.00 0.00 O ATOM 703 OE2 GLU A 47 -11.507 6.902 -3.712 1.00 0.00 O ATOM 0 H GLU A 47 -11.168 4.418 -1.052 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.915 3.567 -3.506 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.271 3.871 -2.116 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.277 3.115 -3.697 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.881 5.606 -3.699 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -10.173 5.056 -4.749 1.00 0.00 H new ATOM 710 N HIS A 48 -10.292 1.078 -2.035 1.00 0.00 N ATOM 711 CA HIS A 48 -10.138 -0.373 -2.023 1.00 0.00 C ATOM 712 C HIS A 48 -10.623 -0.960 -0.701 1.00 0.00 C ATOM 713 O HIS A 48 -9.822 -1.300 0.171 1.00 0.00 O ATOM 714 CB HIS A 48 -8.676 -0.754 -2.258 1.00 0.00 C ATOM 715 CG HIS A 48 -8.032 0.005 -3.377 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.717 1.316 -3.491 1.00 0.00 N flip ATOM 717 CD2 HIS A 48 -7.635 -0.587 -4.557 1.00 0.00 C flip ATOM 718 CE1 HIS A 48 -7.141 1.491 -4.725 1.00 0.00 C flip ATOM 719 NE2 HIS A 48 -7.102 0.327 -5.348 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.694 1.571 -1.372 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.747 -0.785 -2.828 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.112 -0.582 -1.341 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.617 -1.821 -2.472 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.743 -1.634 -4.797 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -6.779 2.428 -5.122 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.725 0.162 -6.281 1.00 0.00 H new ATOM 727 N LYS A 49 -11.939 -1.074 -0.557 1.00 0.00 N ATOM 728 CA LYS A 49 -12.532 -1.620 0.658 1.00 0.00 C ATOM 729 C LYS A 49 -12.900 -3.089 0.472 1.00 0.00 C ATOM 730 O LYS A 49 -12.848 -3.876 1.416 1.00 0.00 O ATOM 731 CB LYS A 49 -13.775 -0.817 1.049 1.00 0.00 C ATOM 732 CG LYS A 49 -14.148 -0.950 2.515 1.00 0.00 C ATOM 733 CD LYS A 49 -15.523 -0.367 2.795 1.00 0.00 C ATOM 734 CE LYS A 49 -15.920 -0.551 4.252 1.00 0.00 C ATOM 735 NZ LYS A 49 -15.861 -1.980 4.667 1.00 0.00 N ATOM 0 H LYS A 49 -12.616 -0.795 -1.267 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.794 -1.547 1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.605 0.235 0.820 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.616 -1.144 0.438 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -14.132 -2.002 2.802 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -13.404 -0.441 3.128 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.527 0.694 2.547 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.261 -0.847 2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -15.258 0.039 4.886 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -16.930 -0.170 4.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -16.385 -2.105 5.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -16.287 -2.574 3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -14.869 -2.260 4.807 1.00 0.00 H new ATOM 749 N ASN A 50 -13.271 -3.450 -0.752 1.00 0.00 N ATOM 750 CA ASN A 50 -13.647 -4.825 -1.062 1.00 0.00 C ATOM 751 C ASN A 50 -12.418 -5.662 -1.399 1.00 0.00 C ATOM 752 O ASN A 50 -12.361 -6.853 -1.092 1.00 0.00 O ATOM 753 CB ASN A 50 -14.635 -4.855 -2.230 1.00 0.00 C ATOM 754 CG ASN A 50 -15.577 -3.666 -2.221 1.00 0.00 C ATOM 755 OD1 ASN A 50 -15.870 -3.084 -3.266 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.057 -3.301 -1.038 1.00 0.00 N ATOM 0 H ASN A 50 -13.319 -2.810 -1.545 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.125 -5.252 -0.180 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.082 -4.870 -3.169 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.216 -5.776 -2.187 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -16.696 -2.509 -0.969 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -15.787 -3.813 -0.198 1.00 0.00 H new ATOM 763 N HIS A 51 -11.434 -5.031 -2.033 1.00 0.00 N ATOM 764 CA HIS A 51 -10.204 -5.718 -2.412 1.00 0.00 C ATOM 765 C HIS A 51 -9.432 -6.170 -1.176 1.00 0.00 C ATOM 766 O HIS A 51 -9.906 -6.026 -0.049 1.00 0.00 O ATOM 767 CB HIS A 51 -9.328 -4.803 -3.268 1.00 0.00 C ATOM 768 CG HIS A 51 -9.951 -4.432 -4.579 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.433 -3.462 -5.411 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.055 -4.908 -5.200 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.192 -3.357 -6.487 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.183 -4.224 -6.384 1.00 0.00 N ATOM 0 H HIS A 51 -11.465 -4.046 -2.295 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.473 -6.600 -2.994 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.111 -3.893 -2.708 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.375 -5.297 -3.455 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.713 -5.682 -4.833 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.030 -2.678 -7.311 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -11.923 -4.363 -7.072 1.00 0.00 H new ATOM 780 N SER A 52 -8.241 -6.717 -1.395 1.00 0.00 N ATOM 781 CA SER A 52 -7.405 -7.195 -0.300 1.00 0.00 C ATOM 782 C SER A 52 -6.141 -6.350 -0.173 1.00 0.00 C ATOM 783 O SER A 52 -5.101 -6.678 -0.744 1.00 0.00 O ATOM 784 CB SER A 52 -7.032 -8.663 -0.518 1.00 0.00 C ATOM 785 OG SER A 52 -8.007 -9.525 0.042 1.00 0.00 O ATOM 0 H SER A 52 -7.833 -6.840 -2.322 1.00 0.00 H new ATOM 0 HA SER A 52 -7.975 -7.106 0.625 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.936 -8.862 -1.585 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.061 -8.866 -0.067 1.00 0.00 H new ATOM 0 HG SER A 52 -7.747 -10.457 -0.112 1.00 0.00 H new ATOM 791 N THR A 53 -6.239 -5.260 0.581 1.00 0.00 N ATOM 792 CA THR A 53 -5.106 -4.366 0.784 1.00 0.00 C ATOM 793 C THR A 53 -4.205 -4.867 1.907 1.00 0.00 C ATOM 794 O THR A 53 -4.681 -5.414 2.902 1.00 0.00 O ATOM 795 CB THR A 53 -5.570 -2.935 1.113 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.653 -2.975 2.049 1.00 0.00 O ATOM 797 CG2 THR A 53 -6.009 -2.205 -0.148 1.00 0.00 C ATOM 0 H THR A 53 -7.092 -4.975 1.062 1.00 0.00 H new ATOM 0 HA THR A 53 -4.544 -4.351 -0.150 1.00 0.00 H new ATOM 0 HB THR A 53 -4.730 -2.396 1.552 1.00 0.00 H new ATOM 0 HG1 THR A 53 -7.472 -2.654 1.616 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.332 -1.196 0.109 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.174 -2.151 -0.847 1.00 0.00 H new ATOM 0 HG23 THR A 53 -6.835 -2.744 -0.611 1.00 0.00 H new ATOM 805 N VAL A 54 -2.900 -4.676 1.742 1.00 0.00 N ATOM 806 CA VAL A 54 -1.931 -5.107 2.744 1.00 0.00 C ATOM 807 C VAL A 54 -0.774 -4.120 2.849 1.00 0.00 C ATOM 808 O VAL A 54 -0.226 -3.678 1.839 1.00 0.00 O ATOM 809 CB VAL A 54 -1.373 -6.505 2.419 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.491 -7.535 2.395 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.626 -6.485 1.094 1.00 0.00 C ATOM 0 H VAL A 54 -2.489 -4.226 0.924 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.457 -5.147 3.698 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.670 -6.787 3.202 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.077 -8.516 2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.977 -7.567 3.370 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.222 -7.261 1.634 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.238 -7.481 0.880 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.306 -6.181 0.298 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.202 -5.779 1.154 1.00 0.00 H new ATOM 821 N THR A 55 -0.404 -3.779 4.080 1.00 0.00 N ATOM 822 CA THR A 55 0.689 -2.845 4.318 1.00 0.00 C ATOM 823 C THR A 55 1.869 -3.132 3.397 1.00 0.00 C ATOM 824 O THR A 55 2.288 -4.280 3.248 1.00 0.00 O ATOM 825 CB THR A 55 1.168 -2.902 5.781 1.00 0.00 C ATOM 826 OG1 THR A 55 1.296 -4.265 6.201 1.00 0.00 O ATOM 827 CG2 THR A 55 0.198 -2.172 6.697 1.00 0.00 C ATOM 0 H THR A 55 -0.846 -4.136 4.927 1.00 0.00 H new ATOM 0 HA THR A 55 0.303 -1.847 4.108 1.00 0.00 H new ATOM 0 HB THR A 55 2.139 -2.411 5.842 1.00 0.00 H new ATOM 0 HG1 THR A 55 2.176 -4.400 6.612 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.557 -2.226 7.725 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.125 -1.128 6.392 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.785 -2.638 6.632 1.00 0.00 H new ATOM 835 N VAL A 56 2.402 -2.082 2.780 1.00 0.00 N ATOM 836 CA VAL A 56 3.535 -2.221 1.874 1.00 0.00 C ATOM 837 C VAL A 56 4.603 -3.135 2.466 1.00 0.00 C ATOM 838 O VAL A 56 5.041 -4.090 1.826 1.00 0.00 O ATOM 839 CB VAL A 56 4.167 -0.854 1.550 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.368 -1.025 0.633 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.136 0.074 0.925 1.00 0.00 C ATOM 0 H VAL A 56 2.067 -1.125 2.892 1.00 0.00 H new ATOM 0 HA VAL A 56 3.152 -2.662 0.954 1.00 0.00 H new ATOM 0 HB VAL A 56 4.512 -0.403 2.480 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.801 -0.049 0.415 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.113 -1.652 1.123 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.051 -1.497 -0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.599 1.035 0.702 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.759 -0.369 0.003 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.310 0.222 1.621 1.00 0.00 H new ATOM 851 N GLU A 57 5.017 -2.834 3.693 1.00 0.00 N ATOM 852 CA GLU A 57 6.034 -3.628 4.372 1.00 0.00 C ATOM 853 C GLU A 57 5.702 -5.116 4.297 1.00 0.00 C ATOM 854 O GLU A 57 6.582 -5.948 4.077 1.00 0.00 O ATOM 855 CB GLU A 57 6.160 -3.195 5.834 1.00 0.00 C ATOM 856 CG GLU A 57 7.554 -3.383 6.407 1.00 0.00 C ATOM 857 CD GLU A 57 7.741 -2.672 7.733 1.00 0.00 C ATOM 858 OE1 GLU A 57 7.924 -1.437 7.723 1.00 0.00 O ATOM 859 OE2 GLU A 57 7.704 -3.351 8.781 1.00 0.00 O ATOM 0 H GLU A 57 4.664 -2.047 4.237 1.00 0.00 H new ATOM 0 HA GLU A 57 6.986 -3.460 3.868 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.880 -2.145 5.918 1.00 0.00 H new ATOM 0 HB3 GLU A 57 5.450 -3.763 6.435 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.748 -4.447 6.539 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.289 -3.012 5.693 1.00 0.00 H new ATOM 866 N GLU A 58 4.427 -5.441 4.481 1.00 0.00 N ATOM 867 CA GLU A 58 3.979 -6.829 4.436 1.00 0.00 C ATOM 868 C GLU A 58 4.239 -7.439 3.062 1.00 0.00 C ATOM 869 O GLU A 58 4.741 -8.558 2.953 1.00 0.00 O ATOM 870 CB GLU A 58 2.489 -6.918 4.772 1.00 0.00 C ATOM 871 CG GLU A 58 2.056 -8.292 5.254 1.00 0.00 C ATOM 872 CD GLU A 58 1.664 -9.214 4.115 1.00 0.00 C ATOM 873 OE1 GLU A 58 2.491 -9.408 3.200 1.00 0.00 O ATOM 874 OE2 GLU A 58 0.532 -9.740 4.139 1.00 0.00 O ATOM 0 H GLU A 58 3.686 -4.764 4.662 1.00 0.00 H new ATOM 0 HA GLU A 58 4.545 -7.392 5.178 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.254 -6.182 5.540 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.909 -6.653 3.888 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.868 -8.747 5.821 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.213 -8.184 5.936 1.00 0.00 H new