USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 294 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 44 MET CE :methyl -131:sc= -9.15! (180deg=-10.6!) USER MOD Set 1.2: A 53 THR OG1 : rot -109:sc= -0.602 USER MOD Set 2.1: A 32 CYS SG : rot -160:sc= -0.209 USER MOD Set 2.2: A 34 THR OG1 : rot -150:sc= -0.688 USER MOD Set 2.3: A 48 HIS :FLIP no HD1:sc= -4.7! C(o=-6.2!,f=-5.6!) USER MOD Set 2.4: A 51 HIS : no HD1:sc= -0.0114 K(o=-5.6,f=-6.6) USER MOD Set 3.1: A 21 CYS SG : rot 140:sc= 0.935 USER MOD Set 3.2: A 24 HIS : no HE2:sc= 0.0712 K(o=1.2,f=0.34) USER MOD Set 3.3: A 40 CYS SG : rot -46:sc= 0.475 USER MOD Set 3.4: A 43 CYS SG : rot 180:sc= -0.251 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 158:sc= 0 (180deg=-0.207) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 36 GLN : amide:sc= -0.0208 X(o=-0.021,f=-0.075) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0241 USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot -15:sc= -1.15 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -0.0994 X(o=-0.099,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.965 USER MOD ----------------------------------------------------------------- ATOM 274 N LYS A 20 2.841 9.703 -2.240 1.00 0.00 N ATOM 275 CA LYS A 20 1.604 9.986 -1.523 1.00 0.00 C ATOM 276 C LYS A 20 0.392 9.781 -2.427 1.00 0.00 C ATOM 277 O LYS A 20 0.504 9.828 -3.653 1.00 0.00 O ATOM 278 CB LYS A 20 1.616 11.420 -0.988 1.00 0.00 C ATOM 279 CG LYS A 20 2.293 11.558 0.365 1.00 0.00 C ATOM 280 CD LYS A 20 2.948 12.920 0.524 1.00 0.00 C ATOM 281 CE LYS A 20 2.968 13.362 1.979 1.00 0.00 C ATOM 282 NZ LYS A 20 3.271 14.814 2.114 1.00 0.00 N ATOM 0 HA LYS A 20 1.533 9.292 -0.685 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.124 12.063 -1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.590 11.778 -0.910 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.559 11.412 1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.044 10.776 0.478 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.967 12.882 0.140 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.410 13.656 -0.074 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.002 13.149 2.437 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.714 12.783 2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.275 15.076 3.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.204 15.014 1.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.545 15.368 1.616 1.00 0.00 H new ATOM 296 N CYS A 21 -0.765 9.554 -1.816 1.00 0.00 N ATOM 297 CA CYS A 21 -1.998 9.342 -2.565 1.00 0.00 C ATOM 298 C CYS A 21 -2.419 10.617 -3.290 1.00 0.00 C ATOM 299 O CYS A 21 -2.567 11.682 -2.690 1.00 0.00 O ATOM 300 CB CYS A 21 -3.116 8.882 -1.627 1.00 0.00 C ATOM 301 SG CYS A 21 -4.680 8.487 -2.473 1.00 0.00 S ATOM 0 H CYS A 21 -0.875 9.512 -0.803 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.814 8.566 -3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.778 8.001 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.301 9.663 -0.889 1.00 0.00 H new ATOM 0 HG CYS A 21 -5.213 7.432 -1.930 1.00 0.00 H new ATOM 306 N PRO A 22 -2.618 10.507 -4.612 1.00 0.00 N ATOM 307 CA PRO A 22 -3.027 11.640 -5.448 1.00 0.00 C ATOM 308 C PRO A 22 -4.460 12.079 -5.169 1.00 0.00 C ATOM 309 O PRO A 22 -4.872 13.172 -5.559 1.00 0.00 O ATOM 310 CB PRO A 22 -2.902 11.093 -6.872 1.00 0.00 C ATOM 311 CG PRO A 22 -3.059 9.619 -6.727 1.00 0.00 C ATOM 312 CD PRO A 22 -2.461 9.268 -5.392 1.00 0.00 C ATOM 0 HA PRO A 22 -2.418 12.525 -5.262 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.668 11.510 -7.525 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.937 11.347 -7.310 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.110 9.332 -6.771 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.550 9.091 -7.534 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.981 8.431 -4.926 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.414 8.981 -5.484 1.00 0.00 H new ATOM 320 N VAL A 23 -5.216 11.221 -4.492 1.00 0.00 N ATOM 321 CA VAL A 23 -6.604 11.521 -4.160 1.00 0.00 C ATOM 322 C VAL A 23 -6.718 12.112 -2.759 1.00 0.00 C ATOM 323 O VAL A 23 -7.521 13.014 -2.518 1.00 0.00 O ATOM 324 CB VAL A 23 -7.487 10.262 -4.248 1.00 0.00 C ATOM 325 CG1 VAL A 23 -8.927 10.594 -3.887 1.00 0.00 C ATOM 326 CG2 VAL A 23 -7.405 9.650 -5.638 1.00 0.00 C ATOM 0 H VAL A 23 -4.891 10.312 -4.162 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.953 12.252 -4.889 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.117 9.529 -3.531 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.536 9.693 -3.955 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.967 10.983 -2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.312 11.344 -4.578 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.035 8.762 -5.682 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.748 10.375 -6.376 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.373 9.374 -5.854 1.00 0.00 H new ATOM 336 N HIS A 24 -5.909 11.598 -1.838 1.00 0.00 N ATOM 337 CA HIS A 24 -5.919 12.075 -0.460 1.00 0.00 C ATOM 338 C HIS A 24 -4.689 12.931 -0.173 1.00 0.00 C ATOM 339 O HIS A 24 -4.796 14.022 0.387 1.00 0.00 O ATOM 340 CB HIS A 24 -5.971 10.895 0.511 1.00 0.00 C ATOM 341 CG HIS A 24 -7.277 10.163 0.494 1.00 0.00 C ATOM 342 ND1 HIS A 24 -7.507 9.052 -0.289 1.00 0.00 N ATOM 343 CD2 HIS A 24 -8.426 10.388 1.173 1.00 0.00 C ATOM 344 CE1 HIS A 24 -8.742 8.626 -0.094 1.00 0.00 C ATOM 345 NE2 HIS A 24 -9.321 9.419 0.790 1.00 0.00 N ATOM 0 H HIS A 24 -5.239 10.851 -2.021 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.809 12.689 -0.321 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.170 10.198 0.266 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -5.780 11.258 1.521 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.829 8.625 -0.921 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -8.606 11.181 1.883 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.200 7.775 -0.575 1.00 0.00 H new ATOM 353 N GLY A 25 -3.520 12.429 -0.561 1.00 0.00 N ATOM 354 CA GLY A 25 -2.287 13.160 -0.336 1.00 0.00 C ATOM 355 C GLY A 25 -1.512 12.638 0.858 1.00 0.00 C ATOM 356 O GLY A 25 -0.816 13.394 1.535 1.00 0.00 O ATOM 0 H GLY A 25 -3.405 11.529 -1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.662 13.095 -1.227 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.516 14.215 -0.183 1.00 0.00 H new ATOM 360 N LYS A 26 -1.634 11.340 1.118 1.00 0.00 N ATOM 361 CA LYS A 26 -0.940 10.716 2.238 1.00 0.00 C ATOM 362 C LYS A 26 0.063 9.677 1.747 1.00 0.00 C ATOM 363 O LYS A 26 -0.199 8.950 0.788 1.00 0.00 O ATOM 364 CB LYS A 26 -1.947 10.060 3.186 1.00 0.00 C ATOM 365 CG LYS A 26 -2.958 11.032 3.768 1.00 0.00 C ATOM 366 CD LYS A 26 -2.297 12.027 4.707 1.00 0.00 C ATOM 367 CE LYS A 26 -3.283 12.563 5.735 1.00 0.00 C ATOM 368 NZ LYS A 26 -2.770 13.788 6.409 1.00 0.00 N ATOM 0 H LYS A 26 -2.207 10.700 0.568 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.397 11.494 2.775 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.479 9.274 2.650 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.406 9.580 4.002 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.456 11.568 2.960 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.728 10.479 4.306 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.462 11.548 5.218 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.885 12.855 4.130 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.231 12.787 5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.483 11.794 6.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.470 14.122 7.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.878 13.568 6.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.603 14.530 5.700 1.00 0.00 H new ATOM 382 N THR A 27 1.213 9.611 2.410 1.00 0.00 N ATOM 383 CA THR A 27 2.255 8.662 2.041 1.00 0.00 C ATOM 384 C THR A 27 1.709 7.240 1.987 1.00 0.00 C ATOM 385 O THR A 27 1.638 6.554 3.007 1.00 0.00 O ATOM 386 CB THR A 27 3.435 8.710 3.030 1.00 0.00 C ATOM 387 OG1 THR A 27 4.033 10.011 3.016 1.00 0.00 O ATOM 388 CG2 THR A 27 4.480 7.662 2.677 1.00 0.00 C ATOM 0 H THR A 27 1.446 10.204 3.206 1.00 0.00 H new ATOM 0 HA THR A 27 2.609 8.950 1.051 1.00 0.00 H new ATOM 0 HB THR A 27 3.053 8.497 4.028 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.781 10.034 3.649 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.303 7.715 3.389 1.00 0.00 H new ATOM 0 HG22 THR A 27 4.029 6.671 2.717 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.857 7.849 1.672 1.00 0.00 H new ATOM 396 N MET A 28 1.325 6.802 0.792 1.00 0.00 N ATOM 397 CA MET A 28 0.787 5.460 0.607 1.00 0.00 C ATOM 398 C MET A 28 1.674 4.420 1.285 1.00 0.00 C ATOM 399 O MET A 28 2.805 4.186 0.862 1.00 0.00 O ATOM 400 CB MET A 28 0.657 5.141 -0.884 1.00 0.00 C ATOM 401 CG MET A 28 -0.410 5.962 -1.590 1.00 0.00 C ATOM 402 SD MET A 28 -0.688 5.426 -3.289 1.00 0.00 S ATOM 403 CE MET A 28 0.572 6.363 -4.150 1.00 0.00 C ATOM 0 H MET A 28 1.377 7.357 -0.062 1.00 0.00 H new ATOM 0 HA MET A 28 -0.201 5.425 1.067 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.617 5.314 -1.369 1.00 0.00 H new ATOM 0 HB3 MET A 28 0.427 4.082 -1.002 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.345 5.892 -1.033 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.116 7.012 -1.588 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.799 5.880 -5.101 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.211 7.375 -4.334 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.474 6.405 -3.540 1.00 0.00 H new ATOM 413 N GLU A 29 1.152 3.801 2.339 1.00 0.00 N ATOM 414 CA GLU A 29 1.898 2.787 3.076 1.00 0.00 C ATOM 415 C GLU A 29 1.236 1.419 2.940 1.00 0.00 C ATOM 416 O GLU A 29 1.394 0.552 3.801 1.00 0.00 O ATOM 417 CB GLU A 29 2.001 3.171 4.553 1.00 0.00 C ATOM 418 CG GLU A 29 2.316 4.640 4.779 1.00 0.00 C ATOM 419 CD GLU A 29 3.068 4.883 6.074 1.00 0.00 C ATOM 420 OE1 GLU A 29 2.453 4.751 7.152 1.00 0.00 O ATOM 421 OE2 GLU A 29 4.273 5.206 6.007 1.00 0.00 O ATOM 0 H GLU A 29 0.216 3.983 2.702 1.00 0.00 H new ATOM 0 HA GLU A 29 2.901 2.730 2.652 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.061 2.929 5.049 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.775 2.565 5.024 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.908 5.013 3.944 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.387 5.209 4.790 1.00 0.00 H new ATOM 428 N LEU A 30 0.495 1.232 1.853 1.00 0.00 N ATOM 429 CA LEU A 30 -0.192 -0.031 1.603 1.00 0.00 C ATOM 430 C LEU A 30 -0.115 -0.410 0.128 1.00 0.00 C ATOM 431 O LEU A 30 0.358 0.369 -0.700 1.00 0.00 O ATOM 432 CB LEU A 30 -1.654 0.066 2.041 1.00 0.00 C ATOM 433 CG LEU A 30 -1.903 0.688 3.416 1.00 0.00 C ATOM 434 CD1 LEU A 30 -3.247 1.398 3.445 1.00 0.00 C ATOM 435 CD2 LEU A 30 -1.837 -0.376 4.502 1.00 0.00 C ATOM 0 H LEU A 30 0.354 1.939 1.131 1.00 0.00 H new ATOM 0 HA LEU A 30 0.304 -0.808 2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.197 0.649 1.297 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.081 -0.937 2.035 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.122 1.424 3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.407 1.834 4.431 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.258 2.187 2.693 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.041 0.682 3.232 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.016 0.084 5.474 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.596 -1.135 4.314 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.851 -0.840 4.497 1.00 0.00 H new ATOM 447 N PHE A 31 -0.585 -1.610 -0.195 1.00 0.00 N ATOM 448 CA PHE A 31 -0.571 -2.092 -1.571 1.00 0.00 C ATOM 449 C PHE A 31 -1.733 -3.049 -1.824 1.00 0.00 C ATOM 450 O PHE A 31 -1.861 -4.078 -1.160 1.00 0.00 O ATOM 451 CB PHE A 31 0.755 -2.791 -1.875 1.00 0.00 C ATOM 452 CG PHE A 31 0.808 -3.408 -3.244 1.00 0.00 C ATOM 453 CD1 PHE A 31 1.138 -2.642 -4.351 1.00 0.00 C ATOM 454 CD2 PHE A 31 0.528 -4.753 -3.424 1.00 0.00 C ATOM 455 CE1 PHE A 31 1.186 -3.207 -5.611 1.00 0.00 C ATOM 456 CE2 PHE A 31 0.575 -5.323 -4.682 1.00 0.00 C ATOM 457 CZ PHE A 31 0.905 -4.549 -5.777 1.00 0.00 C ATOM 0 H PHE A 31 -0.980 -2.267 0.478 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.681 -1.232 -2.232 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.567 -2.070 -1.778 1.00 0.00 H new ATOM 0 HB3 PHE A 31 0.927 -3.567 -1.129 1.00 0.00 H new ATOM 0 HD1 PHE A 31 1.360 -1.592 -4.227 1.00 0.00 H new ATOM 0 HD2 PHE A 31 0.270 -5.363 -2.571 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.443 -2.599 -6.466 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.354 -6.373 -4.809 1.00 0.00 H new ATOM 0 HZ PHE A 31 0.943 -4.992 -6.761 1.00 0.00 H new ATOM 467 N CYS A 32 -2.579 -2.701 -2.788 1.00 0.00 N ATOM 468 CA CYS A 32 -3.731 -3.526 -3.130 1.00 0.00 C ATOM 469 C CYS A 32 -3.289 -4.834 -3.780 1.00 0.00 C ATOM 470 O CYS A 32 -2.351 -4.857 -4.576 1.00 0.00 O ATOM 471 CB CYS A 32 -4.667 -2.766 -4.072 1.00 0.00 C ATOM 472 SG CYS A 32 -6.317 -3.520 -4.247 1.00 0.00 S ATOM 0 H CYS A 32 -2.488 -1.852 -3.346 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.265 -3.761 -2.209 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.782 -1.745 -3.707 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.202 -2.702 -5.056 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.878 -3.088 -5.337 1.00 0.00 H new ATOM 477 N GLN A 33 -3.973 -5.920 -3.435 1.00 0.00 N ATOM 478 CA GLN A 33 -3.651 -7.232 -3.984 1.00 0.00 C ATOM 479 C GLN A 33 -4.517 -7.540 -5.201 1.00 0.00 C ATOM 480 O GLN A 33 -4.250 -8.486 -5.944 1.00 0.00 O ATOM 481 CB GLN A 33 -3.841 -8.315 -2.921 1.00 0.00 C ATOM 482 CG GLN A 33 -2.869 -8.203 -1.757 1.00 0.00 C ATOM 483 CD GLN A 33 -2.705 -9.509 -1.006 1.00 0.00 C ATOM 484 OE1 GLN A 33 -3.683 -10.203 -0.723 1.00 0.00 O ATOM 485 NE2 GLN A 33 -1.465 -9.852 -0.678 1.00 0.00 N ATOM 0 H GLN A 33 -4.753 -5.917 -2.778 1.00 0.00 H new ATOM 0 HA GLN A 33 -2.607 -7.220 -4.297 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.860 -8.262 -2.539 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.726 -9.294 -3.387 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.898 -7.878 -2.130 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -3.220 -7.434 -1.069 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.684 -9.247 -0.933 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.293 -10.721 -0.171 1.00 0.00 H new ATOM 494 N THR A 34 -5.556 -6.735 -5.401 1.00 0.00 N ATOM 495 CA THR A 34 -6.462 -6.922 -6.527 1.00 0.00 C ATOM 496 C THR A 34 -5.868 -6.355 -7.811 1.00 0.00 C ATOM 497 O THR A 34 -5.582 -7.095 -8.753 1.00 0.00 O ATOM 498 CB THR A 34 -7.826 -6.254 -6.267 1.00 0.00 C ATOM 499 OG1 THR A 34 -8.482 -6.892 -5.166 1.00 0.00 O ATOM 500 CG2 THR A 34 -8.709 -6.330 -7.503 1.00 0.00 C ATOM 0 H THR A 34 -5.791 -5.947 -4.797 1.00 0.00 H new ATOM 0 HA THR A 34 -6.607 -7.996 -6.641 1.00 0.00 H new ATOM 0 HB THR A 34 -7.653 -5.205 -6.027 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.453 -6.834 -5.286 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.667 -5.852 -7.296 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.220 -5.818 -8.332 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.874 -7.374 -7.768 1.00 0.00 H new ATOM 508 N ASP A 35 -5.684 -5.040 -7.842 1.00 0.00 N ATOM 509 CA ASP A 35 -5.122 -4.374 -9.012 1.00 0.00 C ATOM 510 C ASP A 35 -3.601 -4.297 -8.914 1.00 0.00 C ATOM 511 O ASP A 35 -2.934 -3.827 -9.835 1.00 0.00 O ATOM 512 CB ASP A 35 -5.708 -2.969 -9.156 1.00 0.00 C ATOM 513 CG ASP A 35 -6.078 -2.356 -7.819 1.00 0.00 C ATOM 514 OD1 ASP A 35 -5.171 -2.168 -6.982 1.00 0.00 O ATOM 515 OD2 ASP A 35 -7.274 -2.064 -7.611 1.00 0.00 O ATOM 0 H ASP A 35 -5.916 -4.414 -7.071 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.383 -4.960 -9.894 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -4.985 -2.327 -9.659 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.593 -3.011 -9.791 1.00 0.00 H new ATOM 520 N GLN A 36 -3.061 -4.760 -7.791 1.00 0.00 N ATOM 521 CA GLN A 36 -1.620 -4.742 -7.573 1.00 0.00 C ATOM 522 C GLN A 36 -1.066 -3.328 -7.717 1.00 0.00 C ATOM 523 O GLN A 36 -0.094 -3.100 -8.439 1.00 0.00 O ATOM 524 CB GLN A 36 -0.921 -5.679 -8.560 1.00 0.00 C ATOM 525 CG GLN A 36 -1.132 -7.153 -8.253 1.00 0.00 C ATOM 526 CD GLN A 36 -0.116 -7.695 -7.268 1.00 0.00 C ATOM 527 OE1 GLN A 36 1.092 -7.614 -7.497 1.00 0.00 O ATOM 528 NE2 GLN A 36 -0.599 -8.252 -6.164 1.00 0.00 N ATOM 0 H GLN A 36 -3.600 -5.152 -7.019 1.00 0.00 H new ATOM 0 HA GLN A 36 -1.427 -5.087 -6.557 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -1.285 -5.470 -9.566 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.148 -5.465 -8.557 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -2.135 -7.296 -7.851 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.075 -7.725 -9.179 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.607 -8.298 -6.015 1.00 0.00 H new ATOM 0 HE22 GLN A 36 0.038 -8.634 -5.465 1.00 0.00 H new ATOM 537 N THR A 37 -1.690 -2.380 -7.026 1.00 0.00 N ATOM 538 CA THR A 37 -1.261 -0.988 -7.078 1.00 0.00 C ATOM 539 C THR A 37 -0.980 -0.447 -5.680 1.00 0.00 C ATOM 540 O THR A 37 -1.179 -1.142 -4.684 1.00 0.00 O ATOM 541 CB THR A 37 -2.319 -0.099 -7.757 1.00 0.00 C ATOM 542 OG1 THR A 37 -1.703 1.084 -8.279 1.00 0.00 O ATOM 543 CG2 THR A 37 -3.414 0.286 -6.774 1.00 0.00 C ATOM 0 H THR A 37 -2.495 -2.551 -6.423 1.00 0.00 H new ATOM 0 HA THR A 37 -0.344 -0.962 -7.666 1.00 0.00 H new ATOM 0 HB THR A 37 -2.768 -0.665 -8.573 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.382 1.643 -8.711 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.150 0.914 -7.277 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.901 -0.615 -6.400 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.977 0.835 -5.940 1.00 0.00 H new ATOM 551 N CYS A 38 -0.517 0.796 -5.615 1.00 0.00 N ATOM 552 CA CYS A 38 -0.208 1.431 -4.338 1.00 0.00 C ATOM 553 C CYS A 38 -1.339 2.358 -3.905 1.00 0.00 C ATOM 554 O CYS A 38 -1.883 3.110 -4.714 1.00 0.00 O ATOM 555 CB CYS A 38 1.101 2.215 -4.438 1.00 0.00 C ATOM 556 SG CYS A 38 2.483 1.263 -5.111 1.00 0.00 S ATOM 0 H CYS A 38 -0.347 1.384 -6.431 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.097 0.648 -3.588 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.939 3.092 -5.064 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.372 2.577 -3.446 1.00 0.00 H new ATOM 0 HG CYS A 38 3.544 2.013 -5.158 1.00 0.00 H new ATOM 562 N ILE A 39 -1.687 2.299 -2.624 1.00 0.00 N ATOM 563 CA ILE A 39 -2.754 3.133 -2.083 1.00 0.00 C ATOM 564 C ILE A 39 -2.454 3.545 -0.646 1.00 0.00 C ATOM 565 O ILE A 39 -1.444 3.141 -0.070 1.00 0.00 O ATOM 566 CB ILE A 39 -4.112 2.407 -2.124 1.00 0.00 C ATOM 567 CG1 ILE A 39 -4.023 1.070 -1.385 1.00 0.00 C ATOM 568 CG2 ILE A 39 -4.555 2.194 -3.564 1.00 0.00 C ATOM 569 CD1 ILE A 39 -5.354 0.582 -0.857 1.00 0.00 C ATOM 0 H ILE A 39 -1.246 1.683 -1.941 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.808 4.023 -2.710 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.855 3.028 -1.624 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.611 0.319 -2.058 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.326 1.169 -0.553 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.516 1.680 -3.577 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.653 3.159 -4.061 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -3.814 1.590 -4.087 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.215 -0.370 -0.345 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.759 1.314 -0.158 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -6.048 0.450 -1.687 1.00 0.00 H new ATOM 581 N CYS A 40 -3.340 4.352 -0.071 1.00 0.00 N ATOM 582 CA CYS A 40 -3.172 4.820 1.299 1.00 0.00 C ATOM 583 C CYS A 40 -4.187 4.159 2.227 1.00 0.00 C ATOM 584 O CYS A 40 -5.031 3.378 1.786 1.00 0.00 O ATOM 585 CB CYS A 40 -3.321 6.341 1.363 1.00 0.00 C ATOM 586 SG CYS A 40 -5.009 6.938 1.029 1.00 0.00 S ATOM 0 H CYS A 40 -4.182 4.695 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.170 4.546 1.630 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.015 6.684 2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.638 6.793 0.643 1.00 0.00 H new ATOM 0 HG CYS A 40 -5.486 6.329 -0.016 1.00 0.00 H new ATOM 591 N TYR A 41 -4.099 4.477 3.514 1.00 0.00 N ATOM 592 CA TYR A 41 -5.008 3.913 4.505 1.00 0.00 C ATOM 593 C TYR A 41 -6.440 4.374 4.255 1.00 0.00 C ATOM 594 O TYR A 41 -7.383 3.587 4.346 1.00 0.00 O ATOM 595 CB TYR A 41 -4.570 4.314 5.915 1.00 0.00 C ATOM 596 CG TYR A 41 -3.896 5.666 5.979 1.00 0.00 C ATOM 597 CD1 TYR A 41 -2.520 5.786 5.825 1.00 0.00 C ATOM 598 CD2 TYR A 41 -4.634 6.823 6.194 1.00 0.00 C ATOM 599 CE1 TYR A 41 -1.900 7.018 5.883 1.00 0.00 C ATOM 600 CE2 TYR A 41 -4.022 8.060 6.252 1.00 0.00 C ATOM 601 CZ TYR A 41 -2.655 8.153 6.096 1.00 0.00 C ATOM 602 OH TYR A 41 -2.041 9.383 6.155 1.00 0.00 O ATOM 0 H TYR A 41 -3.407 5.122 3.895 1.00 0.00 H new ATOM 0 HA TYR A 41 -4.974 2.827 4.416 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -5.442 4.321 6.569 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -3.887 3.558 6.303 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.926 4.900 5.657 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -5.705 6.754 6.318 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -0.829 7.093 5.762 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -4.611 8.950 6.419 1.00 0.00 H new ATOM 0 HH TYR A 41 -1.075 9.261 6.269 1.00 0.00 H new ATOM 612 N LEU A 42 -6.596 5.655 3.938 1.00 0.00 N ATOM 613 CA LEU A 42 -7.913 6.223 3.673 1.00 0.00 C ATOM 614 C LEU A 42 -8.543 5.585 2.439 1.00 0.00 C ATOM 615 O LEU A 42 -9.756 5.660 2.238 1.00 0.00 O ATOM 616 CB LEU A 42 -7.809 7.737 3.481 1.00 0.00 C ATOM 617 CG LEU A 42 -7.238 8.525 4.661 1.00 0.00 C ATOM 618 CD1 LEU A 42 -7.019 9.979 4.275 1.00 0.00 C ATOM 619 CD2 LEU A 42 -8.162 8.424 5.866 1.00 0.00 C ATOM 0 H LEU A 42 -5.827 6.320 3.858 1.00 0.00 H new ATOM 0 HA LEU A 42 -8.550 6.015 4.533 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -7.188 7.930 2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -8.803 8.124 3.258 1.00 0.00 H new ATOM 0 HG LEU A 42 -6.274 8.093 4.930 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.612 10.524 5.127 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -6.318 10.033 3.442 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -7.969 10.424 3.979 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -7.740 8.990 6.696 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -9.140 8.830 5.609 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -8.268 7.379 6.157 1.00 0.00 H new ATOM 631 N CYS A 43 -7.712 4.955 1.615 1.00 0.00 N ATOM 632 CA CYS A 43 -8.187 4.301 0.401 1.00 0.00 C ATOM 633 C CYS A 43 -8.681 2.889 0.702 1.00 0.00 C ATOM 634 O CYS A 43 -9.780 2.507 0.299 1.00 0.00 O ATOM 635 CB CYS A 43 -7.071 4.251 -0.645 1.00 0.00 C ATOM 636 SG CYS A 43 -7.023 5.699 -1.750 1.00 0.00 S ATOM 0 H CYS A 43 -6.706 4.884 1.766 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.021 4.882 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.112 4.165 -0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.193 3.351 -1.248 1.00 0.00 H new ATOM 0 HG CYS A 43 -6.046 5.566 -2.597 1.00 0.00 H new ATOM 641 N MET A 44 -7.863 2.120 1.412 1.00 0.00 N ATOM 642 CA MET A 44 -8.218 0.751 1.767 1.00 0.00 C ATOM 643 C MET A 44 -9.542 0.712 2.522 1.00 0.00 C ATOM 644 O MET A 44 -10.144 -0.350 2.685 1.00 0.00 O ATOM 645 CB MET A 44 -7.114 0.119 2.617 1.00 0.00 C ATOM 646 CG MET A 44 -7.070 0.643 4.044 1.00 0.00 C ATOM 647 SD MET A 44 -6.490 -0.594 5.220 1.00 0.00 S ATOM 648 CE MET A 44 -4.980 -1.136 4.424 1.00 0.00 C ATOM 0 H MET A 44 -6.950 2.421 1.753 1.00 0.00 H new ATOM 0 HA MET A 44 -8.328 0.180 0.845 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.258 -0.961 2.640 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.151 0.303 2.141 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.416 1.514 4.087 1.00 0.00 H new ATOM 0 HG3 MET A 44 -8.066 0.977 4.335 1.00 0.00 H new ATOM 0 HE1 MET A 44 -4.959 -2.225 4.388 1.00 0.00 H new ATOM 0 HE2 MET A 44 -4.940 -0.738 3.410 1.00 0.00 H new ATOM 0 HE3 MET A 44 -4.121 -0.775 4.989 1.00 0.00 H new ATOM 658 N PHE A 45 -9.991 1.875 2.982 1.00 0.00 N ATOM 659 CA PHE A 45 -11.245 1.973 3.721 1.00 0.00 C ATOM 660 C PHE A 45 -12.394 2.361 2.795 1.00 0.00 C ATOM 661 O PHE A 45 -13.529 1.925 2.983 1.00 0.00 O ATOM 662 CB PHE A 45 -11.117 2.997 4.850 1.00 0.00 C ATOM 663 CG PHE A 45 -9.908 2.786 5.717 1.00 0.00 C ATOM 664 CD1 PHE A 45 -9.518 1.508 6.085 1.00 0.00 C ATOM 665 CD2 PHE A 45 -9.163 3.865 6.165 1.00 0.00 C ATOM 666 CE1 PHE A 45 -8.406 1.310 6.882 1.00 0.00 C ATOM 667 CE2 PHE A 45 -8.051 3.673 6.962 1.00 0.00 C ATOM 668 CZ PHE A 45 -7.672 2.394 7.322 1.00 0.00 C ATOM 0 H PHE A 45 -9.505 2.763 2.856 1.00 0.00 H new ATOM 0 HA PHE A 45 -11.462 0.995 4.150 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -11.075 3.997 4.419 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -12.012 2.955 5.471 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -10.089 0.657 5.745 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -9.455 4.867 5.888 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.112 0.309 7.160 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -7.478 4.522 7.304 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.804 2.242 7.946 1.00 0.00 H new ATOM 678 N GLN A 46 -12.089 3.183 1.796 1.00 0.00 N ATOM 679 CA GLN A 46 -13.096 3.631 0.842 1.00 0.00 C ATOM 680 C GLN A 46 -12.775 3.131 -0.563 1.00 0.00 C ATOM 681 O GLN A 46 -13.411 2.203 -1.062 1.00 0.00 O ATOM 682 CB GLN A 46 -13.188 5.158 0.844 1.00 0.00 C ATOM 683 CG GLN A 46 -14.198 5.705 1.839 1.00 0.00 C ATOM 684 CD GLN A 46 -14.803 7.022 1.393 1.00 0.00 C ATOM 685 OE1 GLN A 46 -15.470 7.093 0.360 1.00 0.00 O ATOM 686 NE2 GLN A 46 -14.572 8.073 2.170 1.00 0.00 N ATOM 0 H GLN A 46 -11.153 3.552 1.627 1.00 0.00 H new ATOM 0 HA GLN A 46 -14.057 3.216 1.145 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -12.206 5.573 1.071 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -13.455 5.499 -0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -14.994 4.974 1.982 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.713 5.841 2.806 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.014 7.968 3.017 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -14.953 8.986 1.920 1.00 0.00 H new ATOM 695 N GLU A 47 -11.785 3.753 -1.196 1.00 0.00 N ATOM 696 CA GLU A 47 -11.381 3.371 -2.544 1.00 0.00 C ATOM 697 C GLU A 47 -11.322 1.853 -2.684 1.00 0.00 C ATOM 698 O GLU A 47 -12.079 1.259 -3.453 1.00 0.00 O ATOM 699 CB GLU A 47 -10.019 3.980 -2.884 1.00 0.00 C ATOM 700 CG GLU A 47 -10.097 5.423 -3.351 1.00 0.00 C ATOM 701 CD GLU A 47 -10.738 5.561 -4.718 1.00 0.00 C ATOM 702 OE1 GLU A 47 -10.004 5.505 -5.726 1.00 0.00 O ATOM 703 OE2 GLU A 47 -11.975 5.724 -4.779 1.00 0.00 O ATOM 0 H GLU A 47 -11.248 4.523 -0.797 1.00 0.00 H new ATOM 0 HA GLU A 47 -12.126 3.754 -3.242 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -9.377 3.926 -2.005 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.546 3.380 -3.662 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -10.667 6.005 -2.627 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.093 5.846 -3.381 1.00 0.00 H new ATOM 710 N HIS A 48 -10.416 1.230 -1.937 1.00 0.00 N ATOM 711 CA HIS A 48 -10.256 -0.219 -1.977 1.00 0.00 C ATOM 712 C HIS A 48 -10.682 -0.850 -0.655 1.00 0.00 C ATOM 713 O HIS A 48 -9.843 -1.242 0.157 1.00 0.00 O ATOM 714 CB HIS A 48 -8.804 -0.585 -2.286 1.00 0.00 C ATOM 715 CG HIS A 48 -8.212 0.210 -3.409 1.00 0.00 C ATOM 716 ND1 HIS A 48 -7.962 1.535 -3.520 1.00 0.00 N flip ATOM 717 CD2 HIS A 48 -7.804 -0.357 -4.599 1.00 0.00 C flip ATOM 718 CE1 HIS A 48 -7.411 1.744 -4.761 1.00 0.00 C flip ATOM 719 NE2 HIS A 48 -7.326 0.586 -5.391 1.00 0.00 N flip ATOM 0 H HIS A 48 -9.781 1.706 -1.296 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.897 -0.608 -2.768 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.202 -0.436 -1.390 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -8.750 -1.645 -2.534 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -7.866 -1.407 -4.844 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -7.098 2.699 -5.157 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -6.954 0.444 -6.330 1.00 0.00 H new ATOM 727 N LYS A 49 -11.990 -0.944 -0.444 1.00 0.00 N ATOM 728 CA LYS A 49 -12.528 -1.527 0.779 1.00 0.00 C ATOM 729 C LYS A 49 -12.951 -2.975 0.552 1.00 0.00 C ATOM 730 O LYS A 49 -12.893 -3.798 1.464 1.00 0.00 O ATOM 731 CB LYS A 49 -13.722 -0.708 1.277 1.00 0.00 C ATOM 732 CG LYS A 49 -14.385 -1.289 2.513 1.00 0.00 C ATOM 733 CD LYS A 49 -13.468 -1.220 3.723 1.00 0.00 C ATOM 734 CE LYS A 49 -13.738 -2.360 4.693 1.00 0.00 C ATOM 735 NZ LYS A 49 -14.764 -1.992 5.708 1.00 0.00 N ATOM 0 H LYS A 49 -12.698 -0.624 -1.105 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.743 -1.511 1.535 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -13.390 0.307 1.496 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.461 -0.636 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.306 -0.745 2.722 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.663 -2.326 2.325 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -12.429 -1.258 3.396 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -13.607 -0.267 4.233 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -14.073 -3.237 4.139 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -12.811 -2.636 5.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -14.920 -2.795 6.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -14.433 -1.171 6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -15.656 -1.753 5.229 1.00 0.00 H new ATOM 749 N ASN A 50 -13.375 -3.278 -0.671 1.00 0.00 N ATOM 750 CA ASN A 50 -13.806 -4.627 -1.018 1.00 0.00 C ATOM 751 C ASN A 50 -12.614 -5.494 -1.412 1.00 0.00 C ATOM 752 O ASN A 50 -12.590 -6.695 -1.140 1.00 0.00 O ATOM 753 CB ASN A 50 -14.819 -4.582 -2.164 1.00 0.00 C ATOM 754 CG ASN A 50 -16.008 -3.695 -1.849 1.00 0.00 C ATOM 755 OD1 ASN A 50 -16.368 -2.819 -2.636 1.00 0.00 O ATOM 756 ND2 ASN A 50 -16.625 -3.920 -0.695 1.00 0.00 N ATOM 0 H ASN A 50 -13.429 -2.608 -1.438 1.00 0.00 H new ATOM 0 HA ASN A 50 -14.279 -5.068 -0.141 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -14.327 -4.219 -3.066 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -15.169 -5.592 -2.376 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -17.432 -3.356 -0.430 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -16.292 -4.657 -0.074 1.00 0.00 H new ATOM 763 N HIS A 51 -11.626 -4.878 -2.053 1.00 0.00 N ATOM 764 CA HIS A 51 -10.430 -5.593 -2.483 1.00 0.00 C ATOM 765 C HIS A 51 -9.634 -6.093 -1.281 1.00 0.00 C ATOM 766 O HIS A 51 -10.053 -5.930 -0.135 1.00 0.00 O ATOM 767 CB HIS A 51 -9.553 -4.689 -3.349 1.00 0.00 C ATOM 768 CG HIS A 51 -10.223 -4.233 -4.609 1.00 0.00 C ATOM 769 ND1 HIS A 51 -9.788 -3.150 -5.344 1.00 0.00 N ATOM 770 CD2 HIS A 51 -11.303 -4.720 -5.263 1.00 0.00 C ATOM 771 CE1 HIS A 51 -10.572 -2.991 -6.395 1.00 0.00 C ATOM 772 NE2 HIS A 51 -11.499 -3.931 -6.370 1.00 0.00 N ATOM 0 H HIS A 51 -11.630 -3.885 -2.286 1.00 0.00 H new ATOM 0 HA HIS A 51 -10.744 -6.454 -3.072 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.259 -3.816 -2.767 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -8.638 -5.223 -3.606 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -11.900 -5.571 -4.969 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -10.472 -2.223 -7.147 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -12.240 -4.052 -7.060 1.00 0.00 H new ATOM 780 N SER A 52 -8.485 -6.703 -1.551 1.00 0.00 N ATOM 781 CA SER A 52 -7.632 -7.231 -0.492 1.00 0.00 C ATOM 782 C SER A 52 -6.344 -6.423 -0.378 1.00 0.00 C ATOM 783 O SER A 52 -5.325 -6.767 -0.978 1.00 0.00 O ATOM 784 CB SER A 52 -7.304 -8.702 -0.758 1.00 0.00 C ATOM 785 OG SER A 52 -8.343 -9.548 -0.299 1.00 0.00 O ATOM 0 H SER A 52 -8.123 -6.844 -2.494 1.00 0.00 H new ATOM 0 HA SER A 52 -8.174 -7.152 0.450 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.151 -8.856 -1.826 1.00 0.00 H new ATOM 0 HB3 SER A 52 -6.370 -8.965 -0.261 1.00 0.00 H new ATOM 0 HG SER A 52 -8.110 -10.482 -0.482 1.00 0.00 H new ATOM 791 N THR A 53 -6.396 -5.345 0.398 1.00 0.00 N ATOM 792 CA THR A 53 -5.235 -4.485 0.592 1.00 0.00 C ATOM 793 C THR A 53 -4.312 -5.042 1.669 1.00 0.00 C ATOM 794 O THR A 53 -4.765 -5.678 2.621 1.00 0.00 O ATOM 795 CB THR A 53 -5.653 -3.054 0.979 1.00 0.00 C ATOM 796 OG1 THR A 53 -6.624 -3.096 2.031 1.00 0.00 O ATOM 797 CG2 THR A 53 -6.228 -2.315 -0.219 1.00 0.00 C ATOM 0 H THR A 53 -7.231 -5.046 0.903 1.00 0.00 H new ATOM 0 HA THR A 53 -4.703 -4.455 -0.359 1.00 0.00 H new ATOM 0 HB THR A 53 -4.767 -2.521 1.323 1.00 0.00 H new ATOM 0 HG1 THR A 53 -7.499 -2.830 1.679 1.00 0.00 H new ATOM 0 HG21 THR A 53 -6.516 -1.307 0.079 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.477 -2.260 -1.007 1.00 0.00 H new ATOM 0 HG23 THR A 53 -7.104 -2.848 -0.589 1.00 0.00 H new ATOM 805 N VAL A 54 -3.014 -4.799 1.514 1.00 0.00 N ATOM 806 CA VAL A 54 -2.027 -5.275 2.475 1.00 0.00 C ATOM 807 C VAL A 54 -0.858 -4.303 2.591 1.00 0.00 C ATOM 808 O VAL A 54 -0.396 -3.749 1.593 1.00 0.00 O ATOM 809 CB VAL A 54 -1.488 -6.664 2.085 1.00 0.00 C ATOM 810 CG1 VAL A 54 -2.614 -7.687 2.060 1.00 0.00 C ATOM 811 CG2 VAL A 54 -0.782 -6.602 0.739 1.00 0.00 C ATOM 0 H VAL A 54 -2.622 -4.275 0.732 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.533 -5.347 3.438 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.763 -6.977 2.836 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -2.214 -8.662 1.782 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.070 -7.750 3.048 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -3.366 -7.383 1.332 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.407 -7.592 0.479 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.484 -6.267 -0.025 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.052 -5.902 0.797 1.00 0.00 H new ATOM 821 N THR A 55 -0.383 -4.099 3.816 1.00 0.00 N ATOM 822 CA THR A 55 0.731 -3.193 4.062 1.00 0.00 C ATOM 823 C THR A 55 1.894 -3.482 3.120 1.00 0.00 C ATOM 824 O THR A 55 2.335 -4.624 2.993 1.00 0.00 O ATOM 825 CB THR A 55 1.227 -3.296 5.517 1.00 0.00 C ATOM 826 OG1 THR A 55 1.357 -4.671 5.895 1.00 0.00 O ATOM 827 CG2 THR A 55 0.268 -2.593 6.467 1.00 0.00 C ATOM 0 H THR A 55 -0.753 -4.549 4.653 1.00 0.00 H new ATOM 0 HA THR A 55 0.363 -2.183 3.881 1.00 0.00 H new ATOM 0 HB THR A 55 2.200 -2.809 5.581 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.674 -4.727 6.820 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.639 -2.679 7.488 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.194 -1.540 6.196 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.717 -3.056 6.399 1.00 0.00 H new ATOM 835 N VAL A 56 2.387 -2.439 2.460 1.00 0.00 N ATOM 836 CA VAL A 56 3.501 -2.580 1.529 1.00 0.00 C ATOM 837 C VAL A 56 4.558 -3.531 2.079 1.00 0.00 C ATOM 838 O VAL A 56 4.970 -4.474 1.403 1.00 0.00 O ATOM 839 CB VAL A 56 4.156 -1.220 1.227 1.00 0.00 C ATOM 840 CG1 VAL A 56 5.352 -1.396 0.304 1.00 0.00 C ATOM 841 CG2 VAL A 56 3.141 -0.263 0.621 1.00 0.00 C ATOM 0 H VAL A 56 2.033 -1.487 2.553 1.00 0.00 H new ATOM 0 HA VAL A 56 3.092 -2.990 0.605 1.00 0.00 H new ATOM 0 HB VAL A 56 4.511 -0.791 2.164 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.802 -0.424 0.102 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.087 -2.044 0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 56 5.025 -1.846 -0.633 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.621 0.693 0.414 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.754 -0.683 -0.307 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.320 -0.112 1.321 1.00 0.00 H new ATOM 851 N GLU A 57 4.994 -3.277 3.309 1.00 0.00 N ATOM 852 CA GLU A 57 6.004 -4.110 3.949 1.00 0.00 C ATOM 853 C GLU A 57 5.645 -5.589 3.829 1.00 0.00 C ATOM 854 O GLU A 57 6.503 -6.425 3.549 1.00 0.00 O ATOM 855 CB GLU A 57 6.154 -3.728 5.423 1.00 0.00 C ATOM 856 CG GLU A 57 7.106 -2.567 5.656 1.00 0.00 C ATOM 857 CD GLU A 57 8.551 -2.931 5.377 1.00 0.00 C ATOM 858 OE1 GLU A 57 8.887 -4.131 5.467 1.00 0.00 O ATOM 859 OE2 GLU A 57 9.345 -2.018 5.070 1.00 0.00 O ATOM 0 H GLU A 57 4.663 -2.501 3.882 1.00 0.00 H new ATOM 0 HA GLU A 57 6.953 -3.941 3.440 1.00 0.00 H new ATOM 0 HB2 GLU A 57 5.174 -3.470 5.824 1.00 0.00 H new ATOM 0 HB3 GLU A 57 6.508 -4.595 5.980 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.816 -1.731 5.019 1.00 0.00 H new ATOM 0 HG3 GLU A 57 7.014 -2.228 6.688 1.00 0.00 H new ATOM 866 N GLU A 58 4.371 -5.901 4.045 1.00 0.00 N ATOM 867 CA GLU A 58 3.899 -7.279 3.963 1.00 0.00 C ATOM 868 C GLU A 58 4.124 -7.849 2.566 1.00 0.00 C ATOM 869 O GLU A 58 4.690 -8.930 2.409 1.00 0.00 O ATOM 870 CB GLU A 58 2.413 -7.354 4.324 1.00 0.00 C ATOM 871 CG GLU A 58 1.994 -8.697 4.899 1.00 0.00 C ATOM 872 CD GLU A 58 2.759 -9.057 6.157 1.00 0.00 C ATOM 873 OE1 GLU A 58 2.890 -8.184 7.042 1.00 0.00 O ATOM 874 OE2 GLU A 58 3.228 -10.210 6.258 1.00 0.00 O ATOM 0 H GLU A 58 3.648 -5.220 4.278 1.00 0.00 H new ATOM 0 HA GLU A 58 4.469 -7.875 4.675 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.183 -6.571 5.047 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.820 -7.149 3.433 1.00 0.00 H new ATOM 0 HG2 GLU A 58 0.927 -8.676 5.121 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.149 -9.473 4.149 1.00 0.00 H new