USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 280 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 42 CYS SG : rot 110:sc= 0.948 USER MOD Set 1.2: A 44 CYS SG : rot -84:sc= -0.983 USER MOD Set 1.3: A 46 ASN : amide:sc= -5.02 K(o=-20,f=-21!) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -14.9! C(o=-20!,f=-28!) USER MOD Set 1.5: A 60 CYS SG : rot 121:sc= 0.165 USER MOD Set 2.1: A 28 CYS SG : rot 145:sc= 0.384 USER MOD Set 2.2: A 31 CYS SG : rot -57:sc= 0.423 USER MOD Set 2.3: A 49 CYS SG : rot -124:sc= -1.47 USER MOD Set 2.4: A 52 HIS : no HD1:sc= -0.876 X(o=-1.5,f=-1.7) USER MOD Single : A 30 MET CE :methyl 164:sc= -0.05 (180deg=-0.463) USER MOD Single : A 33 LYS NZ :NH3+ -107:sc= 0.995 (180deg=0.284) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -66:sc= 1.23 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0206 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= -2.27! K(o=-2.3!,f=-0.11) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.335 -3.074 -6.222 1.00 0.00 N ATOM 360 CA ARG A 27 8.198 -3.947 -5.062 1.00 0.00 C ATOM 361 C ARG A 27 6.759 -3.953 -4.554 1.00 0.00 C ATOM 362 O ARG A 27 6.053 -2.948 -4.643 1.00 0.00 O ATOM 363 CB ARG A 27 9.142 -3.499 -3.945 1.00 0.00 C ATOM 364 CG ARG A 27 10.506 -4.168 -3.996 1.00 0.00 C ATOM 365 CD ARG A 27 11.270 -3.976 -2.695 1.00 0.00 C ATOM 366 NE ARG A 27 12.713 -3.928 -2.910 1.00 0.00 N ATOM 367 CZ ARG A 27 13.605 -3.977 -1.926 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.202 -4.074 -0.667 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.902 -3.928 -2.201 1.00 0.00 N ATOM 0 HA ARG A 27 8.462 -4.959 -5.367 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.274 -2.419 -4.004 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.678 -3.711 -2.982 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.383 -5.233 -4.193 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.084 -3.755 -4.823 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.944 -3.053 -2.216 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.032 -4.791 -2.011 1.00 0.00 H new ATOM 0 HE ARG A 27 13.055 -3.853 -3.868 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.206 -4.111 -0.452 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.888 -4.111 0.087 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.216 -3.853 -3.169 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.585 -3.966 -1.445 1.00 0.00 H new ATOM 383 N CYS A 28 6.330 -5.093 -4.022 1.00 0.00 N ATOM 384 CA CYS A 28 4.975 -5.232 -3.501 1.00 0.00 C ATOM 385 C CYS A 28 4.642 -4.092 -2.542 1.00 0.00 C ATOM 386 O CYS A 28 5.529 -3.523 -1.905 1.00 0.00 O ATOM 387 CB CYS A 28 4.816 -6.576 -2.788 1.00 0.00 C ATOM 388 SG CYS A 28 3.089 -7.020 -2.416 1.00 0.00 S ATOM 0 H CYS A 28 6.901 -5.934 -3.940 1.00 0.00 H new ATOM 0 HA CYS A 28 4.283 -5.190 -4.342 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.256 -7.358 -3.407 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.382 -6.551 -1.857 1.00 0.00 H new ATOM 0 HG CYS A 28 2.937 -8.306 -2.530 1.00 0.00 H new ATOM 393 N PHE A 29 3.358 -3.765 -2.444 1.00 0.00 N ATOM 394 CA PHE A 29 2.907 -2.694 -1.564 1.00 0.00 C ATOM 395 C PHE A 29 2.319 -3.261 -0.275 1.00 0.00 C ATOM 396 O PHE A 29 1.860 -2.515 0.591 1.00 0.00 O ATOM 397 CB PHE A 29 1.867 -1.825 -2.274 1.00 0.00 C ATOM 398 CG PHE A 29 0.688 -1.476 -1.411 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.223 -2.449 -1.033 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.491 -0.174 -0.978 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.309 -2.131 -0.239 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.593 0.149 -0.184 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.495 -0.830 0.185 1.00 0.00 C ATOM 0 H PHE A 29 2.611 -4.227 -2.963 1.00 0.00 H new ATOM 0 HA PHE A 29 3.770 -2.079 -1.309 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.344 -0.905 -2.613 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.514 -2.348 -3.163 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.083 -3.468 -1.363 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.192 0.596 -1.264 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.011 -2.899 0.049 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.735 1.167 0.148 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.344 -0.578 0.804 1.00 0.00 H new ATOM 413 N MET A 30 2.335 -4.584 -0.156 1.00 0.00 N ATOM 414 CA MET A 30 1.804 -5.251 1.027 1.00 0.00 C ATOM 415 C MET A 30 2.913 -5.968 1.791 1.00 0.00 C ATOM 416 O MET A 30 3.012 -5.854 3.013 1.00 0.00 O ATOM 417 CB MET A 30 0.715 -6.250 0.630 1.00 0.00 C ATOM 418 CG MET A 30 0.503 -7.356 1.651 1.00 0.00 C ATOM 419 SD MET A 30 0.376 -6.730 3.337 1.00 0.00 S ATOM 420 CE MET A 30 -1.382 -6.902 3.631 1.00 0.00 C ATOM 0 H MET A 30 2.710 -5.216 -0.864 1.00 0.00 H new ATOM 0 HA MET A 30 1.371 -4.491 1.678 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.223 -5.714 0.487 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.976 -6.697 -0.329 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.405 -7.906 1.402 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.330 -8.063 1.592 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.581 -6.831 4.700 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.918 -6.109 3.109 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.719 -7.871 3.263 1.00 0.00 H new ATOM 430 N CYS A 31 3.745 -6.706 1.064 1.00 0.00 N ATOM 431 CA CYS A 31 4.846 -7.442 1.673 1.00 0.00 C ATOM 432 C CYS A 31 6.182 -6.770 1.370 1.00 0.00 C ATOM 433 O CYS A 31 7.183 -7.025 2.040 1.00 0.00 O ATOM 434 CB CYS A 31 4.863 -8.886 1.169 1.00 0.00 C ATOM 435 SG CYS A 31 5.168 -9.045 -0.620 1.00 0.00 S ATOM 0 H CYS A 31 3.677 -6.810 0.052 1.00 0.00 H new ATOM 0 HA CYS A 31 4.696 -7.443 2.753 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.632 -9.439 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.908 -9.354 1.407 1.00 0.00 H new ATOM 0 HG CYS A 31 4.265 -8.378 -1.275 1.00 0.00 H new ATOM 440 N ARG A 32 6.190 -5.911 0.356 1.00 0.00 N ATOM 441 CA ARG A 32 7.402 -5.203 -0.037 1.00 0.00 C ATOM 442 C ARG A 32 8.464 -6.179 -0.535 1.00 0.00 C ATOM 443 O ARG A 32 9.591 -6.193 -0.039 1.00 0.00 O ATOM 444 CB ARG A 32 7.950 -4.393 1.140 1.00 0.00 C ATOM 445 CG ARG A 32 6.972 -3.361 1.676 1.00 0.00 C ATOM 446 CD ARG A 32 6.031 -3.967 2.705 1.00 0.00 C ATOM 447 NE ARG A 32 5.323 -2.943 3.470 1.00 0.00 N ATOM 448 CZ ARG A 32 4.825 -3.146 4.684 1.00 0.00 C ATOM 449 NH1 ARG A 32 4.958 -4.328 5.270 1.00 0.00 N ATOM 450 NH2 ARG A 32 4.194 -2.164 5.316 1.00 0.00 N ATOM 0 H ARG A 32 5.370 -5.689 -0.209 1.00 0.00 H new ATOM 0 HA ARG A 32 7.148 -4.523 -0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.222 -5.076 1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.864 -3.888 0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.523 -2.536 2.127 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.392 -2.945 0.852 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.308 -4.608 2.201 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.599 -4.601 3.386 1.00 0.00 H new ATOM 0 HE ARG A 32 5.205 -2.022 3.048 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.444 -5.084 4.788 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.574 -4.481 6.203 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.091 -1.253 4.869 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.812 -2.321 6.249 1.00 0.00 H new ATOM 464 N LYS A 33 8.097 -6.994 -1.517 1.00 0.00 N ATOM 465 CA LYS A 33 9.017 -7.974 -2.084 1.00 0.00 C ATOM 466 C LYS A 33 9.272 -7.690 -3.561 1.00 0.00 C ATOM 467 O LYS A 33 8.387 -7.218 -4.275 1.00 0.00 O ATOM 468 CB LYS A 33 8.457 -9.388 -1.915 1.00 0.00 C ATOM 469 CG LYS A 33 9.231 -10.445 -2.683 1.00 0.00 C ATOM 470 CD LYS A 33 8.345 -11.620 -3.061 1.00 0.00 C ATOM 471 CE LYS A 33 7.705 -11.418 -4.426 1.00 0.00 C ATOM 472 NZ LYS A 33 8.628 -11.790 -5.533 1.00 0.00 N ATOM 0 H LYS A 33 7.168 -6.996 -1.938 1.00 0.00 H new ATOM 0 HA LYS A 33 9.963 -7.899 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.459 -9.646 -0.856 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.418 -9.400 -2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.655 -10.003 -3.585 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.066 -10.798 -2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.936 -12.536 -3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.567 -11.748 -2.308 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.797 -12.018 -4.493 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.407 -10.375 -4.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.968 -10.928 -6.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.438 -12.316 -5.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.124 -12.386 -6.220 1.00 0.00 H new ATOM 486 N LYS A 34 10.487 -7.981 -4.013 1.00 0.00 N ATOM 487 CA LYS A 34 10.859 -7.761 -5.406 1.00 0.00 C ATOM 488 C LYS A 34 9.875 -8.448 -6.347 1.00 0.00 C ATOM 489 O LYS A 34 9.723 -9.669 -6.319 1.00 0.00 O ATOM 490 CB LYS A 34 12.275 -8.278 -5.665 1.00 0.00 C ATOM 491 CG LYS A 34 13.024 -7.494 -6.729 1.00 0.00 C ATOM 492 CD LYS A 34 12.475 -7.774 -8.118 1.00 0.00 C ATOM 493 CE LYS A 34 12.910 -9.141 -8.624 1.00 0.00 C ATOM 494 NZ LYS A 34 11.986 -9.665 -9.668 1.00 0.00 N ATOM 0 H LYS A 34 11.232 -8.370 -3.435 1.00 0.00 H new ATOM 0 HA LYS A 34 10.830 -6.689 -5.599 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.841 -8.243 -4.734 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.221 -9.324 -5.967 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.950 -6.428 -6.516 1.00 0.00 H new ATOM 0 HG3 LYS A 34 14.082 -7.753 -6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.386 -7.722 -8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.818 -7.003 -8.808 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.918 -9.073 -9.032 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.950 -9.841 -7.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.316 -10.598 -9.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 11.029 -9.754 -9.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.967 -9.010 -10.475 1.00 0.00 H new ATOM 508 N VAL A 35 9.208 -7.655 -7.181 1.00 0.00 N ATOM 509 CA VAL A 35 8.241 -8.188 -8.132 1.00 0.00 C ATOM 510 C VAL A 35 8.690 -7.942 -9.568 1.00 0.00 C ATOM 511 O VAL A 35 8.562 -8.812 -10.428 1.00 0.00 O ATOM 512 CB VAL A 35 6.848 -7.562 -7.927 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.497 -7.514 -6.448 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.794 -6.172 -8.542 1.00 0.00 C ATOM 0 H VAL A 35 9.320 -6.642 -7.217 1.00 0.00 H new ATOM 0 HA VAL A 35 8.179 -9.261 -7.952 1.00 0.00 H new ATOM 0 HB VAL A 35 6.110 -8.186 -8.431 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.510 -7.069 -6.323 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.493 -8.526 -6.042 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.236 -6.913 -5.918 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.803 -5.744 -8.388 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.542 -5.535 -8.069 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.998 -6.239 -9.611 1.00 0.00 H new ATOM 524 N GLY A 36 9.218 -6.748 -9.821 1.00 0.00 N ATOM 525 CA GLY A 36 9.678 -6.408 -11.155 1.00 0.00 C ATOM 526 C GLY A 36 8.555 -6.402 -12.173 1.00 0.00 C ATOM 527 O GLY A 36 7.658 -5.560 -12.114 1.00 0.00 O ATOM 0 H GLY A 36 9.335 -6.010 -9.126 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.150 -5.426 -11.134 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.441 -7.121 -11.465 1.00 0.00 H new ATOM 531 N LEU A 37 8.604 -7.343 -13.109 1.00 0.00 N ATOM 532 CA LEU A 37 7.583 -7.443 -14.147 1.00 0.00 C ATOM 533 C LEU A 37 6.378 -8.237 -13.651 1.00 0.00 C ATOM 534 O LEU A 37 5.242 -7.975 -14.045 1.00 0.00 O ATOM 535 CB LEU A 37 8.163 -8.103 -15.399 1.00 0.00 C ATOM 536 CG LEU A 37 8.906 -7.178 -16.362 1.00 0.00 C ATOM 537 CD1 LEU A 37 10.143 -6.595 -15.695 1.00 0.00 C ATOM 538 CD2 LEU A 37 9.286 -7.924 -17.633 1.00 0.00 C ATOM 0 H LEU A 37 9.339 -8.047 -13.171 1.00 0.00 H new ATOM 0 HA LEU A 37 7.253 -6.434 -14.396 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.846 -8.893 -15.086 1.00 0.00 H new ATOM 0 HB3 LEU A 37 7.349 -8.583 -15.943 1.00 0.00 H new ATOM 0 HG LEU A 37 8.242 -6.357 -16.631 1.00 0.00 H new ATOM 0 HD11 LEU A 37 10.659 -5.939 -16.396 1.00 0.00 H new ATOM 0 HD12 LEU A 37 9.847 -6.024 -14.815 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.810 -7.403 -15.396 1.00 0.00 H new ATOM 0 HD21 LEU A 37 9.814 -7.249 -18.307 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.932 -8.765 -17.382 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.384 -8.292 -18.122 1.00 0.00 H new ATOM 550 N THR A 38 6.635 -9.209 -12.781 1.00 0.00 N ATOM 551 CA THR A 38 5.572 -10.041 -12.229 1.00 0.00 C ATOM 552 C THR A 38 4.659 -9.233 -11.316 1.00 0.00 C ATOM 553 O THR A 38 3.666 -9.746 -10.801 1.00 0.00 O ATOM 554 CB THR A 38 6.145 -11.233 -11.439 1.00 0.00 C ATOM 555 OG1 THR A 38 6.903 -10.760 -10.320 1.00 0.00 O ATOM 556 CG2 THR A 38 7.028 -12.097 -12.327 1.00 0.00 C ATOM 0 H THR A 38 7.570 -9.439 -12.443 1.00 0.00 H new ATOM 0 HA THR A 38 4.995 -10.418 -13.073 1.00 0.00 H new ATOM 0 HB THR A 38 5.312 -11.839 -11.083 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.694 -10.279 -10.641 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.421 -12.932 -11.747 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.441 -12.479 -13.162 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.856 -11.499 -12.709 1.00 0.00 H new ATOM 564 N GLY A 39 5.001 -7.963 -11.118 1.00 0.00 N ATOM 565 CA GLY A 39 4.200 -7.103 -10.266 1.00 0.00 C ATOM 566 C GLY A 39 2.731 -7.122 -10.640 1.00 0.00 C ATOM 567 O GLY A 39 2.361 -7.613 -11.707 1.00 0.00 O ATOM 0 H GLY A 39 5.818 -7.515 -11.532 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.312 -7.419 -9.229 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.575 -6.082 -10.331 1.00 0.00 H new ATOM 571 N PHE A 40 1.891 -6.587 -9.760 1.00 0.00 N ATOM 572 CA PHE A 40 0.454 -6.547 -10.002 1.00 0.00 C ATOM 573 C PHE A 40 -0.118 -5.176 -9.655 1.00 0.00 C ATOM 574 O PHE A 40 -0.060 -4.740 -8.504 1.00 0.00 O ATOM 575 CB PHE A 40 -0.254 -7.629 -9.183 1.00 0.00 C ATOM 576 CG PHE A 40 -1.394 -8.282 -9.911 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.664 -7.731 -9.872 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.195 -9.447 -10.635 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.715 -8.330 -10.540 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.242 -10.050 -11.305 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.504 -9.490 -11.258 1.00 0.00 C ATOM 0 H PHE A 40 2.181 -6.175 -8.873 1.00 0.00 H new ATOM 0 HA PHE A 40 0.285 -6.735 -11.062 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.471 -8.392 -8.901 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.628 -7.188 -8.259 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.835 -6.823 -9.313 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.210 -9.888 -10.676 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.701 -7.891 -10.500 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -2.074 -10.958 -11.865 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.324 -9.959 -11.782 1.00 0.00 H new ATOM 591 N ASP A 41 -0.669 -4.500 -10.657 1.00 0.00 N ATOM 592 CA ASP A 41 -1.252 -3.178 -10.459 1.00 0.00 C ATOM 593 C ASP A 41 -2.740 -3.283 -10.138 1.00 0.00 C ATOM 594 O ASP A 41 -3.552 -3.603 -11.006 1.00 0.00 O ATOM 595 CB ASP A 41 -1.046 -2.314 -11.704 1.00 0.00 C ATOM 596 CG ASP A 41 0.414 -1.979 -11.941 1.00 0.00 C ATOM 597 OD1 ASP A 41 1.246 -2.910 -11.920 1.00 0.00 O ATOM 598 OD2 ASP A 41 0.724 -0.787 -12.147 1.00 0.00 O ATOM 0 H ASP A 41 -0.724 -4.846 -11.615 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.748 -2.709 -9.614 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.442 -2.836 -12.575 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.616 -1.390 -11.600 1.00 0.00 H new ATOM 603 N CYS A 42 -3.090 -3.012 -8.885 1.00 0.00 N ATOM 604 CA CYS A 42 -4.480 -3.077 -8.448 1.00 0.00 C ATOM 605 C CYS A 42 -5.223 -1.794 -8.807 1.00 0.00 C ATOM 606 O CYS A 42 -4.610 -0.786 -9.159 1.00 0.00 O ATOM 607 CB CYS A 42 -4.551 -3.315 -6.938 1.00 0.00 C ATOM 608 SG CYS A 42 -6.219 -3.714 -6.326 1.00 0.00 S ATOM 0 H CYS A 42 -2.430 -2.745 -8.154 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.959 -3.910 -8.963 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.875 -4.130 -6.677 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.190 -2.425 -6.423 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.260 -4.960 -5.959 1.00 0.00 H new ATOM 613 N ARG A 43 -6.549 -1.840 -8.716 1.00 0.00 N ATOM 614 CA ARG A 43 -7.376 -0.682 -9.032 1.00 0.00 C ATOM 615 C ARG A 43 -7.173 0.428 -8.005 1.00 0.00 C ATOM 616 O ARG A 43 -7.244 1.613 -8.333 1.00 0.00 O ATOM 617 CB ARG A 43 -8.852 -1.082 -9.082 1.00 0.00 C ATOM 618 CG ARG A 43 -9.151 -2.185 -10.084 1.00 0.00 C ATOM 619 CD ARG A 43 -9.480 -1.616 -11.456 1.00 0.00 C ATOM 620 NE ARG A 43 -10.199 -2.577 -12.288 1.00 0.00 N ATOM 621 CZ ARG A 43 -10.986 -2.229 -13.300 1.00 0.00 C ATOM 622 NH1 ARG A 43 -11.153 -0.949 -13.604 1.00 0.00 N ATOM 623 NH2 ARG A 43 -11.606 -3.162 -14.011 1.00 0.00 N ATOM 0 H ARG A 43 -7.072 -2.666 -8.426 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.074 -0.307 -10.010 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.165 -1.409 -8.090 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.449 -0.205 -9.331 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.291 -2.851 -10.161 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -9.988 -2.785 -9.727 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.082 -0.715 -11.340 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.558 -1.321 -11.957 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.091 -3.570 -12.081 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.677 -0.229 -13.060 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.758 -0.684 -14.382 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.479 -4.147 -13.781 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -12.210 -2.894 -14.788 1.00 0.00 H new ATOM 637 N CYS A 44 -6.922 0.037 -6.760 1.00 0.00 N ATOM 638 CA CYS A 44 -6.709 0.997 -5.684 1.00 0.00 C ATOM 639 C CYS A 44 -5.459 1.834 -5.941 1.00 0.00 C ATOM 640 O CYS A 44 -5.175 2.785 -5.213 1.00 0.00 O ATOM 641 CB CYS A 44 -6.584 0.272 -4.343 1.00 0.00 C ATOM 642 SG CYS A 44 -5.119 -0.802 -4.211 1.00 0.00 S ATOM 0 H CYS A 44 -6.861 -0.939 -6.471 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.571 1.664 -5.650 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.551 1.012 -3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.478 -0.330 -4.183 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.377 -1.957 -4.750 1.00 0.00 H new ATOM 647 N GLY A 45 -4.715 1.473 -6.982 1.00 0.00 N ATOM 648 CA GLY A 45 -3.504 2.200 -7.317 1.00 0.00 C ATOM 649 C GLY A 45 -2.306 1.732 -6.515 1.00 0.00 C ATOM 650 O GLY A 45 -1.527 2.544 -6.019 1.00 0.00 O ATOM 0 H GLY A 45 -4.929 0.690 -7.600 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.295 2.081 -8.380 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.662 3.264 -7.141 1.00 0.00 H new ATOM 654 N ASN A 46 -2.160 0.417 -6.385 1.00 0.00 N ATOM 655 CA ASN A 46 -1.049 -0.158 -5.635 1.00 0.00 C ATOM 656 C ASN A 46 -0.390 -1.288 -6.420 1.00 0.00 C ATOM 657 O ASN A 46 -0.935 -1.768 -7.415 1.00 0.00 O ATOM 658 CB ASN A 46 -1.536 -0.679 -4.281 1.00 0.00 C ATOM 659 CG ASN A 46 -1.521 0.393 -3.209 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.598 1.205 -3.141 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.547 0.401 -2.366 1.00 0.00 N ATOM 0 H ASN A 46 -2.797 -0.270 -6.789 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.310 0.626 -5.471 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.549 -1.068 -4.388 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.906 -1.511 -3.967 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.592 1.100 -1.624 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.290 -0.292 -2.460 1.00 0.00 H new ATOM 668 N LEU A 47 0.785 -1.709 -5.966 1.00 0.00 N ATOM 669 CA LEU A 47 1.520 -2.783 -6.625 1.00 0.00 C ATOM 670 C LEU A 47 1.640 -3.999 -5.713 1.00 0.00 C ATOM 671 O LEU A 47 2.011 -3.879 -4.545 1.00 0.00 O ATOM 672 CB LEU A 47 2.912 -2.299 -7.035 1.00 0.00 C ATOM 673 CG LEU A 47 3.923 -3.388 -7.393 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.525 -4.082 -8.686 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.322 -2.801 -7.510 1.00 0.00 C ATOM 0 H LEU A 47 1.249 -1.323 -5.144 1.00 0.00 H new ATOM 0 HA LEU A 47 0.966 -3.074 -7.518 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.806 -1.634 -7.892 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.323 -1.704 -6.219 1.00 0.00 H new ATOM 0 HG LEU A 47 3.927 -4.129 -6.593 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.257 -4.854 -8.925 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.542 -4.538 -8.567 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.491 -3.352 -9.495 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.028 -3.591 -7.765 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.333 -2.039 -8.289 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.609 -2.352 -6.559 1.00 0.00 H new ATOM 687 N PHE A 48 1.327 -5.172 -6.255 1.00 0.00 N ATOM 688 CA PHE A 48 1.401 -6.411 -5.490 1.00 0.00 C ATOM 689 C PHE A 48 2.164 -7.483 -6.264 1.00 0.00 C ATOM 690 O PHE A 48 2.236 -7.445 -7.493 1.00 0.00 O ATOM 691 CB PHE A 48 -0.005 -6.913 -5.155 1.00 0.00 C ATOM 692 CG PHE A 48 -0.865 -5.881 -4.484 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.555 -4.942 -5.233 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.985 -5.851 -3.104 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.347 -3.991 -4.617 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.776 -4.903 -2.483 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.459 -3.972 -3.241 1.00 0.00 C ATOM 0 H PHE A 48 1.020 -5.290 -7.220 1.00 0.00 H new ATOM 0 HA PHE A 48 1.937 -6.205 -4.563 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.494 -7.241 -6.073 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.074 -7.786 -4.507 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.473 -4.953 -6.310 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.454 -6.577 -2.506 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.878 -3.263 -5.212 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.860 -4.890 -1.406 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.079 -3.231 -2.759 1.00 0.00 H new ATOM 707 N CYS A 49 2.735 -8.436 -5.535 1.00 0.00 N ATOM 708 CA CYS A 49 3.494 -9.518 -6.150 1.00 0.00 C ATOM 709 C CYS A 49 2.563 -10.606 -6.676 1.00 0.00 C ATOM 710 O CYS A 49 2.980 -11.742 -6.897 1.00 0.00 O ATOM 711 CB CYS A 49 4.477 -10.116 -5.142 1.00 0.00 C ATOM 712 SG CYS A 49 3.688 -10.797 -3.648 1.00 0.00 S ATOM 0 H CYS A 49 2.686 -8.481 -4.517 1.00 0.00 H new ATOM 0 HA CYS A 49 4.052 -9.105 -6.990 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.047 -10.906 -5.631 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.189 -9.346 -4.845 1.00 0.00 H new ATOM 0 HG CYS A 49 4.194 -10.230 -2.593 1.00 0.00 H new ATOM 717 N GLY A 50 1.297 -10.249 -6.875 1.00 0.00 N ATOM 718 CA GLY A 50 0.326 -11.205 -7.374 1.00 0.00 C ATOM 719 C GLY A 50 -0.266 -12.059 -6.270 1.00 0.00 C ATOM 720 O GLY A 50 -1.416 -12.491 -6.358 1.00 0.00 O ATOM 0 H GLY A 50 0.927 -9.315 -6.699 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.475 -10.671 -7.886 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.802 -11.850 -8.113 1.00 0.00 H new ATOM 724 N LEU A 51 0.521 -12.305 -5.228 1.00 0.00 N ATOM 725 CA LEU A 51 0.068 -13.115 -4.102 1.00 0.00 C ATOM 726 C LEU A 51 -0.883 -12.324 -3.210 1.00 0.00 C ATOM 727 O LEU A 51 -1.667 -12.900 -2.455 1.00 0.00 O ATOM 728 CB LEU A 51 1.266 -13.602 -3.285 1.00 0.00 C ATOM 729 CG LEU A 51 2.159 -14.645 -3.958 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.300 -13.969 -4.703 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.699 -15.628 -2.930 1.00 0.00 C ATOM 0 H LEU A 51 1.475 -11.956 -5.139 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.468 -13.977 -4.498 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.880 -12.739 -3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.896 -14.020 -2.349 1.00 0.00 H new ATOM 0 HG LEU A 51 1.558 -15.199 -4.680 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.925 -14.726 -5.176 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.894 -13.306 -5.467 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.900 -13.390 -4.001 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.332 -16.363 -3.427 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.284 -15.090 -2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.868 -16.137 -2.441 1.00 0.00 H new ATOM 743 N HIS A 52 -0.811 -11.000 -3.304 1.00 0.00 N ATOM 744 CA HIS A 52 -1.668 -10.129 -2.507 1.00 0.00 C ATOM 745 C HIS A 52 -2.619 -9.338 -3.400 1.00 0.00 C ATOM 746 O HIS A 52 -3.558 -8.706 -2.916 1.00 0.00 O ATOM 747 CB HIS A 52 -0.820 -9.171 -1.670 1.00 0.00 C ATOM 748 CG HIS A 52 -0.007 -9.856 -0.615 1.00 0.00 C ATOM 749 ND1 HIS A 52 1.368 -9.946 -0.665 1.00 0.00 N ATOM 750 CD2 HIS A 52 -0.383 -10.484 0.524 1.00 0.00 C ATOM 751 CE1 HIS A 52 1.803 -10.602 0.397 1.00 0.00 C ATOM 752 NE2 HIS A 52 0.760 -10.939 1.134 1.00 0.00 N ATOM 0 H HIS A 52 -0.168 -10.507 -3.924 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.261 -10.755 -1.840 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.152 -8.619 -2.331 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.474 -8.440 -1.195 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.394 -10.605 0.885 1.00 0.00 H new ATOM 0 HE1 HIS A 52 2.835 -10.824 0.623 1.00 0.00 H new ATOM 0 HE2 HIS A 52 0.798 -11.454 2.014 1.00 0.00 H new ATOM 760 N ARG A 53 -2.368 -9.378 -4.704 1.00 0.00 N ATOM 761 CA ARG A 53 -3.201 -8.663 -5.664 1.00 0.00 C ATOM 762 C ARG A 53 -4.666 -8.690 -5.239 1.00 0.00 C ATOM 763 O ARG A 53 -5.334 -7.656 -5.209 1.00 0.00 O ATOM 764 CB ARG A 53 -3.052 -9.276 -7.058 1.00 0.00 C ATOM 765 CG ARG A 53 -3.589 -10.695 -7.159 1.00 0.00 C ATOM 766 CD ARG A 53 -3.140 -11.370 -8.446 1.00 0.00 C ATOM 767 NE ARG A 53 -3.967 -12.527 -8.774 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.569 -13.514 -9.570 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.360 -13.483 -10.115 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.379 -14.534 -9.821 1.00 0.00 N ATOM 0 H ARG A 53 -1.595 -9.897 -5.120 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.868 -7.626 -5.693 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.573 -8.647 -7.780 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.998 -9.275 -7.336 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.247 -11.277 -6.303 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.678 -10.677 -7.117 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.180 -10.652 -9.265 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.101 -11.683 -8.347 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.902 -12.581 -8.370 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.734 -12.701 -9.923 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.056 -14.241 -10.726 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.309 -14.562 -9.403 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.072 -15.291 -10.432 1.00 0.00 H new ATOM 784 N TYR A 54 -5.160 -9.879 -4.912 1.00 0.00 N ATOM 785 CA TYR A 54 -6.547 -10.042 -4.492 1.00 0.00 C ATOM 786 C TYR A 54 -6.967 -8.915 -3.553 1.00 0.00 C ATOM 787 O TYR A 54 -6.131 -8.292 -2.899 1.00 0.00 O ATOM 788 CB TYR A 54 -6.737 -11.393 -3.801 1.00 0.00 C ATOM 789 CG TYR A 54 -6.261 -12.567 -4.626 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.918 -12.926 -4.651 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.153 -13.319 -5.381 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.479 -13.997 -5.404 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.723 -14.393 -6.136 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.385 -14.728 -6.144 1.00 0.00 C ATOM 795 OH TYR A 54 -4.951 -15.797 -6.895 1.00 0.00 O ATOM 0 H TYR A 54 -4.620 -10.744 -4.930 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.176 -10.004 -5.381 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.200 -11.385 -2.852 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.793 -11.527 -3.569 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.206 -12.357 -4.071 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.201 -13.059 -5.377 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.432 -14.261 -5.414 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.430 -14.967 -6.716 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.714 -16.205 -7.355 1.00 0.00 H new ATOM 805 N SER A 55 -8.270 -8.659 -3.493 1.00 0.00 N ATOM 806 CA SER A 55 -8.803 -7.605 -2.638 1.00 0.00 C ATOM 807 C SER A 55 -8.864 -8.064 -1.184 1.00 0.00 C ATOM 808 O SER A 55 -8.595 -7.289 -0.266 1.00 0.00 O ATOM 809 CB SER A 55 -10.198 -7.191 -3.112 1.00 0.00 C ATOM 810 OG SER A 55 -10.998 -8.326 -3.396 1.00 0.00 O ATOM 0 H SER A 55 -8.976 -9.167 -4.026 1.00 0.00 H new ATOM 0 HA SER A 55 -8.135 -6.746 -2.703 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.681 -6.585 -2.346 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.113 -6.570 -4.004 1.00 0.00 H new ATOM 0 HG SER A 55 -11.885 -8.035 -3.695 1.00 0.00 H new ATOM 816 N ASP A 56 -9.218 -9.328 -0.984 1.00 0.00 N ATOM 817 CA ASP A 56 -9.313 -9.892 0.357 1.00 0.00 C ATOM 818 C ASP A 56 -7.961 -10.427 0.819 1.00 0.00 C ATOM 819 O ASP A 56 -7.885 -11.249 1.732 1.00 0.00 O ATOM 820 CB ASP A 56 -10.356 -11.011 0.391 1.00 0.00 C ATOM 821 CG ASP A 56 -11.771 -10.479 0.506 1.00 0.00 C ATOM 822 OD1 ASP A 56 -12.218 -9.777 -0.424 1.00 0.00 O ATOM 823 OD2 ASP A 56 -12.432 -10.765 1.527 1.00 0.00 O ATOM 0 H ASP A 56 -9.444 -9.982 -1.734 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.621 -9.098 1.037 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.269 -11.612 -0.514 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.149 -11.671 1.233 1.00 0.00 H new ATOM 828 N LYS A 57 -6.895 -9.954 0.182 1.00 0.00 N ATOM 829 CA LYS A 57 -5.545 -10.384 0.526 1.00 0.00 C ATOM 830 C LYS A 57 -4.744 -9.232 1.127 1.00 0.00 C ATOM 831 O LYS A 57 -4.018 -9.411 2.105 1.00 0.00 O ATOM 832 CB LYS A 57 -4.828 -10.926 -0.712 1.00 0.00 C ATOM 833 CG LYS A 57 -5.144 -12.382 -1.009 1.00 0.00 C ATOM 834 CD LYS A 57 -4.533 -13.307 0.029 1.00 0.00 C ATOM 835 CE LYS A 57 -5.156 -14.694 -0.026 1.00 0.00 C ATOM 836 NZ LYS A 57 -4.790 -15.417 -1.275 1.00 0.00 N ATOM 0 H LYS A 57 -6.940 -9.272 -0.576 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.622 -11.177 1.269 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.103 -10.320 -1.575 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.752 -10.817 -0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.225 -12.523 -1.033 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.767 -12.643 -1.998 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.458 -13.383 -0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.673 -12.883 1.023 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.830 -15.273 0.838 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.241 -14.608 0.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.234 -16.358 -1.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.124 -14.877 -2.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.757 -15.522 -1.325 1.00 0.00 H new ATOM 850 N HIS A 58 -4.883 -8.050 0.535 1.00 0.00 N ATOM 851 CA HIS A 58 -4.173 -6.868 1.013 1.00 0.00 C ATOM 852 C HIS A 58 -5.153 -5.820 1.532 1.00 0.00 C ATOM 853 O HIS A 58 -4.810 -4.645 1.658 1.00 0.00 O ATOM 854 CB HIS A 58 -3.317 -6.274 -0.105 1.00 0.00 C ATOM 855 CG HIS A 58 -4.118 -5.637 -1.199 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.157 -6.126 -2.487 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.916 -4.543 -1.189 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.942 -5.361 -3.224 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.416 -4.393 -2.460 1.00 0.00 N ATOM 0 H HIS A 58 -5.480 -7.885 -0.275 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.524 -7.171 1.834 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.643 -5.531 0.321 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.695 -7.061 -0.532 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.657 -6.951 -2.819 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.121 -3.907 -0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.159 -5.503 -4.272 1.00 0.00 H new ATOM 867 N ASN A 59 -6.373 -6.253 1.830 1.00 0.00 N ATOM 868 CA ASN A 59 -7.403 -5.352 2.334 1.00 0.00 C ATOM 869 C ASN A 59 -7.614 -4.180 1.380 1.00 0.00 C ATOM 870 O ASN A 59 -7.588 -3.019 1.790 1.00 0.00 O ATOM 871 CB ASN A 59 -7.020 -4.832 3.722 1.00 0.00 C ATOM 872 CG ASN A 59 -6.639 -5.949 4.673 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.410 -6.315 5.560 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.443 -6.497 4.492 1.00 0.00 N ATOM 0 H ASN A 59 -6.673 -7.223 1.731 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.336 -5.911 2.407 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.185 -4.137 3.629 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.856 -4.272 4.140 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.131 -7.253 5.101 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -4.836 -6.162 3.744 1.00 0.00 H new ATOM 881 N CYS A 60 -7.824 -4.492 0.106 1.00 0.00 N ATOM 882 CA CYS A 60 -8.040 -3.467 -0.908 1.00 0.00 C ATOM 883 C CYS A 60 -9.151 -2.510 -0.485 1.00 0.00 C ATOM 884 O CYS A 60 -10.303 -2.902 -0.295 1.00 0.00 O ATOM 885 CB CYS A 60 -8.390 -4.113 -2.250 1.00 0.00 C ATOM 886 SG CYS A 60 -8.409 -2.950 -3.652 1.00 0.00 S ATOM 0 H CYS A 60 -7.849 -5.448 -0.249 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.117 -2.898 -1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.671 -4.905 -2.458 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.369 -4.585 -2.170 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.547 -3.334 -4.546 1.00 0.00 H new ATOM 891 N PRO A 61 -8.800 -1.225 -0.336 1.00 0.00 N ATOM 892 CA PRO A 61 -9.753 -0.185 0.065 1.00 0.00 C ATOM 893 C PRO A 61 -10.772 0.119 -1.028 1.00 0.00 C ATOM 894 O PRO A 61 -11.900 0.520 -0.743 1.00 0.00 O ATOM 895 CB PRO A 61 -8.862 1.034 0.319 1.00 0.00 C ATOM 896 CG PRO A 61 -7.654 0.802 -0.522 1.00 0.00 C ATOM 897 CD PRO A 61 -7.445 -0.687 -0.546 1.00 0.00 C ATOM 0 HA PRO A 61 -10.344 -0.485 0.930 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.367 1.959 0.040 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.600 1.120 1.373 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.799 1.192 -1.529 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.785 1.311 -0.105 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.024 -1.018 -1.495 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.759 -1.009 0.237 1.00 0.00 H new ATOM 905 N TYR A 62 -10.367 -0.075 -2.278 1.00 0.00 N ATOM 906 CA TYR A 62 -11.245 0.181 -3.414 1.00 0.00 C ATOM 907 C TYR A 62 -12.623 -0.432 -3.186 1.00 0.00 C ATOM 908 O TYR A 62 -12.854 -1.115 -2.188 1.00 0.00 O ATOM 909 CB TYR A 62 -10.631 -0.381 -4.697 1.00 0.00 C ATOM 910 CG TYR A 62 -10.640 0.595 -5.851 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.056 1.850 -5.730 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.234 0.263 -7.063 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.064 2.746 -6.782 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.245 1.152 -8.120 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.658 2.392 -7.975 1.00 0.00 C ATOM 916 OH TYR A 62 -10.668 3.281 -9.026 1.00 0.00 O ATOM 0 H TYR A 62 -9.437 -0.409 -2.530 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.359 1.260 -3.516 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.603 -0.683 -4.496 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.176 -1.279 -4.988 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.588 2.130 -4.798 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.695 -0.707 -7.180 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.607 3.718 -6.670 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.711 0.878 -9.055 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.124 2.876 -9.793 1.00 0.00 H new ATOM 926 N ASP A 63 -13.536 -0.182 -4.118 1.00 0.00 N ATOM 927 CA ASP A 63 -14.892 -0.710 -4.022 1.00 0.00 C ATOM 928 C ASP A 63 -15.302 -1.397 -5.320 1.00 0.00 C ATOM 929 O ASP A 63 -16.319 -2.089 -5.375 1.00 0.00 O ATOM 930 CB ASP A 63 -15.877 0.413 -3.691 1.00 0.00 C ATOM 931 CG ASP A 63 -16.447 1.067 -4.934 1.00 0.00 C ATOM 932 OD1 ASP A 63 -15.655 1.441 -5.824 1.00 0.00 O ATOM 933 OD2 ASP A 63 -17.686 1.205 -5.017 1.00 0.00 O ATOM 0 H ASP A 63 -13.362 0.383 -4.949 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.912 -1.448 -3.220 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -16.692 0.012 -3.089 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -15.374 1.167 -3.085 1.00 0.00 H new