USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=15 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= 0.937 USER MOD Set 1.2: A 44 CYS SG : rot -83:sc= -1.07 USER MOD Set 1.3: A 46 ASN : amide:sc= -3.67 X(o=-20,f=-21) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -16.1! C(o=-20!,f=-28!) USER MOD Set 1.5: A 60 CYS SG : rot 124:sc= -0.274 USER MOD Set 2.1: A 28 CYS SG : rot 141:sc= 0.193! USER MOD Set 2.2: A 31 CYS SG : rot -70:sc= 0.587 USER MOD Set 2.3: A 49 CYS SG : rot -122:sc= -5.97! USER MOD Set 2.4: A 52 HIS :FLIP no HE2:sc= -0.542 F(o=-7.3,f=-5.7) USER MOD Single : A 30 MET CE :methyl 161:sc= -1.24 (180deg=-1.83!) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0236) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 2:sc= 1.04 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= -0.118 USER MOD Single : A 57 LYS NZ :NH3+ -166:sc=-0.00494 (180deg=-0.151) USER MOD Single : A 59 ASN : amide:sc= -0.125 X(o=-0.12,f=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.417 -3.149 -6.030 1.00 0.00 N ATOM 360 CA ARG A 27 8.197 -4.099 -4.947 1.00 0.00 C ATOM 361 C ARG A 27 6.747 -4.059 -4.473 1.00 0.00 C ATOM 362 O ARG A 27 6.077 -3.031 -4.579 1.00 0.00 O ATOM 363 CB ARG A 27 9.136 -3.797 -3.777 1.00 0.00 C ATOM 364 CG ARG A 27 10.446 -4.566 -3.833 1.00 0.00 C ATOM 365 CD ARG A 27 11.261 -4.371 -2.564 1.00 0.00 C ATOM 366 NE ARG A 27 12.697 -4.426 -2.822 1.00 0.00 N ATOM 367 CZ ARG A 27 13.607 -3.861 -2.037 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.232 -3.202 -0.949 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.896 -3.955 -2.338 1.00 0.00 N ATOM 0 HA ARG A 27 8.409 -5.099 -5.326 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.352 -2.729 -3.762 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.626 -4.032 -2.843 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.241 -5.627 -3.975 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.027 -4.235 -4.694 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.010 -3.410 -2.116 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.993 -5.140 -1.839 1.00 0.00 H new ATOM 0 HE ARG A 27 13.019 -4.926 -3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.242 -3.128 -0.713 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.933 -2.769 -0.348 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.189 -4.462 -3.173 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.594 -3.520 -1.734 1.00 0.00 H new ATOM 383 N CYS A 28 6.269 -5.183 -3.951 1.00 0.00 N ATOM 384 CA CYS A 28 4.899 -5.277 -3.462 1.00 0.00 C ATOM 385 C CYS A 28 4.587 -4.140 -2.494 1.00 0.00 C ATOM 386 O CYS A 28 5.475 -3.635 -1.806 1.00 0.00 O ATOM 387 CB CYS A 28 4.673 -6.625 -2.773 1.00 0.00 C ATOM 388 SG CYS A 28 2.923 -7.000 -2.430 1.00 0.00 S ATOM 0 H CYS A 28 6.810 -6.042 -3.856 1.00 0.00 H new ATOM 0 HA CYS A 28 4.228 -5.196 -4.317 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.087 -7.415 -3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.227 -6.639 -1.835 1.00 0.00 H new ATOM 0 HG CYS A 28 2.698 -8.262 -2.649 1.00 0.00 H new ATOM 393 N PHE A 29 3.321 -3.741 -2.446 1.00 0.00 N ATOM 394 CA PHE A 29 2.891 -2.663 -1.562 1.00 0.00 C ATOM 395 C PHE A 29 2.262 -3.221 -0.289 1.00 0.00 C ATOM 396 O PHE A 29 1.775 -2.470 0.555 1.00 0.00 O ATOM 397 CB PHE A 29 1.893 -1.753 -2.281 1.00 0.00 C ATOM 398 CG PHE A 29 0.707 -1.380 -1.439 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.211 -2.341 -1.047 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.510 -0.068 -1.039 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.303 -2.002 -0.271 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.580 0.277 -0.262 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.488 -0.690 0.121 1.00 0.00 C ATOM 0 H PHE A 29 2.574 -4.148 -3.009 1.00 0.00 H new ATOM 0 HA PHE A 29 3.770 -2.081 -1.286 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.405 -0.844 -2.597 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.544 -2.252 -3.185 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.071 -3.368 -1.352 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.216 0.693 -1.338 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.010 -2.761 0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.721 1.303 0.045 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.341 -0.421 0.726 1.00 0.00 H new ATOM 413 N MET A 30 2.277 -4.544 -0.159 1.00 0.00 N ATOM 414 CA MET A 30 1.709 -5.203 1.011 1.00 0.00 C ATOM 415 C MET A 30 2.778 -5.988 1.765 1.00 0.00 C ATOM 416 O MET A 30 2.854 -5.932 2.992 1.00 0.00 O ATOM 417 CB MET A 30 0.571 -6.137 0.595 1.00 0.00 C ATOM 418 CG MET A 30 0.351 -7.292 1.557 1.00 0.00 C ATOM 419 SD MET A 30 0.207 -6.751 3.271 1.00 0.00 S ATOM 420 CE MET A 30 -1.558 -6.910 3.529 1.00 0.00 C ATOM 0 H MET A 30 2.676 -5.180 -0.849 1.00 0.00 H new ATOM 0 HA MET A 30 1.313 -4.434 1.674 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.351 -5.560 0.516 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.784 -6.536 -0.397 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.554 -7.829 1.273 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.180 -7.995 1.470 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.768 -6.944 4.598 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.069 -6.055 3.086 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.913 -7.828 3.060 1.00 0.00 H new ATOM 430 N CYS A 31 3.601 -6.721 1.023 1.00 0.00 N ATOM 431 CA CYS A 31 4.665 -7.519 1.620 1.00 0.00 C ATOM 432 C CYS A 31 6.032 -6.902 1.337 1.00 0.00 C ATOM 433 O CYS A 31 7.018 -7.223 1.999 1.00 0.00 O ATOM 434 CB CYS A 31 4.618 -8.951 1.085 1.00 0.00 C ATOM 435 SG CYS A 31 4.953 -9.089 -0.700 1.00 0.00 S ATOM 0 H CYS A 31 3.551 -6.779 0.006 1.00 0.00 H new ATOM 0 HA CYS A 31 4.511 -7.536 2.699 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.345 -9.554 1.628 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.635 -9.373 1.293 1.00 0.00 H new ATOM 0 HG CYS A 31 3.961 -8.581 -1.368 1.00 0.00 H new ATOM 440 N ARG A 32 6.081 -6.015 0.349 1.00 0.00 N ATOM 441 CA ARG A 32 7.326 -5.354 -0.023 1.00 0.00 C ATOM 442 C ARG A 32 8.330 -6.359 -0.581 1.00 0.00 C ATOM 443 O ARG A 32 9.459 -6.457 -0.101 1.00 0.00 O ATOM 444 CB ARG A 32 7.927 -4.635 1.186 1.00 0.00 C ATOM 445 CG ARG A 32 7.017 -3.571 1.776 1.00 0.00 C ATOM 446 CD ARG A 32 5.883 -4.190 2.579 1.00 0.00 C ATOM 447 NE ARG A 32 5.287 -3.237 3.511 1.00 0.00 N ATOM 448 CZ ARG A 32 5.831 -2.913 4.679 1.00 0.00 C ATOM 449 NH1 ARG A 32 6.977 -3.463 5.056 1.00 0.00 N ATOM 450 NH2 ARG A 32 5.228 -2.037 5.472 1.00 0.00 N ATOM 0 H ARG A 32 5.273 -5.737 -0.208 1.00 0.00 H new ATOM 0 HA ARG A 32 7.102 -4.622 -0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.160 -5.370 1.957 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.869 -4.173 0.892 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.598 -2.908 2.417 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.604 -2.958 0.974 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.116 -4.559 1.898 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.259 -5.051 3.132 1.00 0.00 H new ATOM 0 HE ARG A 32 4.405 -2.796 3.251 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.443 -4.137 4.449 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.392 -3.212 5.953 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.346 -1.612 5.185 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.646 -1.789 6.369 1.00 0.00 H new ATOM 464 N LYS A 33 7.909 -7.104 -1.598 1.00 0.00 N ATOM 465 CA LYS A 33 8.770 -8.102 -2.223 1.00 0.00 C ATOM 466 C LYS A 33 9.121 -7.699 -3.651 1.00 0.00 C ATOM 467 O LYS A 33 8.325 -7.061 -4.342 1.00 0.00 O ATOM 468 CB LYS A 33 8.084 -9.470 -2.222 1.00 0.00 C ATOM 469 CG LYS A 33 8.754 -10.487 -3.129 1.00 0.00 C ATOM 470 CD LYS A 33 7.894 -11.727 -3.308 1.00 0.00 C ATOM 471 CE LYS A 33 8.725 -12.922 -3.748 1.00 0.00 C ATOM 472 NZ LYS A 33 9.504 -13.503 -2.620 1.00 0.00 N ATOM 0 H LYS A 33 6.977 -7.036 -2.007 1.00 0.00 H new ATOM 0 HA LYS A 33 9.692 -8.164 -1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.068 -9.858 -1.204 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.046 -9.347 -2.532 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.950 -10.035 -4.102 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.719 -10.770 -2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.389 -11.959 -2.371 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.118 -11.530 -4.048 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.069 -13.685 -4.167 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.408 -12.617 -4.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.921 -14.408 -2.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.262 -12.846 -2.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.874 -13.661 -1.808 1.00 0.00 H new ATOM 486 N LYS A 34 10.317 -8.075 -4.090 1.00 0.00 N ATOM 487 CA LYS A 34 10.774 -7.756 -5.438 1.00 0.00 C ATOM 488 C LYS A 34 9.882 -8.415 -6.485 1.00 0.00 C ATOM 489 O LYS A 34 9.928 -9.630 -6.678 1.00 0.00 O ATOM 490 CB LYS A 34 12.223 -8.209 -5.628 1.00 0.00 C ATOM 491 CG LYS A 34 13.014 -7.332 -6.583 1.00 0.00 C ATOM 492 CD LYS A 34 12.883 -7.811 -8.019 1.00 0.00 C ATOM 493 CE LYS A 34 13.738 -9.042 -8.277 1.00 0.00 C ATOM 494 NZ LYS A 34 13.647 -9.495 -9.693 1.00 0.00 N ATOM 0 H LYS A 34 10.989 -8.602 -3.531 1.00 0.00 H new ATOM 0 HA LYS A 34 10.718 -6.675 -5.568 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.722 -8.219 -4.659 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.229 -9.234 -6.000 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.663 -6.303 -6.508 1.00 0.00 H new ATOM 0 HG3 LYS A 34 14.065 -7.332 -6.293 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.839 -8.041 -8.233 1.00 0.00 H new ATOM 0 HD3 LYS A 34 13.180 -7.012 -8.699 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.777 -8.820 -8.033 1.00 0.00 H new ATOM 0 HE3 LYS A 34 13.421 -9.849 -7.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 14.244 -10.336 -9.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 12.660 -9.731 -9.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 13.974 -8.734 -10.323 1.00 0.00 H new ATOM 508 N VAL A 35 9.072 -7.606 -7.160 1.00 0.00 N ATOM 509 CA VAL A 35 8.171 -8.111 -8.190 1.00 0.00 C ATOM 510 C VAL A 35 8.726 -7.843 -9.584 1.00 0.00 C ATOM 511 O VAL A 35 8.620 -8.682 -10.478 1.00 0.00 O ATOM 512 CB VAL A 35 6.774 -7.474 -8.074 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.231 -7.630 -6.662 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.821 -6.008 -8.477 1.00 0.00 C ATOM 0 H VAL A 35 9.021 -6.598 -7.012 1.00 0.00 H new ATOM 0 HA VAL A 35 8.085 -9.187 -8.037 1.00 0.00 H new ATOM 0 HB VAL A 35 6.100 -7.993 -8.756 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.243 -7.174 -6.600 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.158 -8.689 -6.415 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.903 -7.139 -5.958 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.825 -5.574 -8.389 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.509 -5.473 -7.823 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.163 -5.925 -9.509 1.00 0.00 H new ATOM 524 N GLY A 36 9.320 -6.666 -9.763 1.00 0.00 N ATOM 525 CA GLY A 36 9.883 -6.308 -11.052 1.00 0.00 C ATOM 526 C GLY A 36 8.908 -6.526 -12.192 1.00 0.00 C ATOM 527 O GLY A 36 8.062 -5.673 -12.467 1.00 0.00 O ATOM 0 H GLY A 36 9.421 -5.955 -9.039 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.188 -5.262 -11.034 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.782 -6.899 -11.229 1.00 0.00 H new ATOM 531 N LEU A 37 9.025 -7.669 -12.858 1.00 0.00 N ATOM 532 CA LEU A 37 8.147 -7.996 -13.977 1.00 0.00 C ATOM 533 C LEU A 37 6.884 -8.698 -13.491 1.00 0.00 C ATOM 534 O LEU A 37 5.823 -8.588 -14.106 1.00 0.00 O ATOM 535 CB LEU A 37 8.881 -8.882 -14.985 1.00 0.00 C ATOM 536 CG LEU A 37 10.002 -8.209 -15.779 1.00 0.00 C ATOM 537 CD1 LEU A 37 11.009 -9.242 -16.260 1.00 0.00 C ATOM 538 CD2 LEU A 37 9.429 -7.431 -16.955 1.00 0.00 C ATOM 0 H LEU A 37 9.719 -8.385 -12.643 1.00 0.00 H new ATOM 0 HA LEU A 37 7.858 -7.065 -14.464 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.302 -9.734 -14.451 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.150 -9.278 -15.690 1.00 0.00 H new ATOM 0 HG LEU A 37 10.517 -7.508 -15.122 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.799 -8.745 -16.823 1.00 0.00 H new ATOM 0 HD12 LEU A 37 11.442 -9.755 -15.401 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.508 -9.967 -16.901 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.240 -6.959 -17.509 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.889 -8.112 -17.613 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.747 -6.665 -16.587 1.00 0.00 H new ATOM 550 N THR A 38 7.004 -9.420 -12.380 1.00 0.00 N ATOM 551 CA THR A 38 5.872 -10.139 -11.810 1.00 0.00 C ATOM 552 C THR A 38 5.041 -9.232 -10.910 1.00 0.00 C ATOM 553 O THR A 38 4.476 -9.679 -9.913 1.00 0.00 O ATOM 554 CB THR A 38 6.336 -11.363 -10.998 1.00 0.00 C ATOM 555 OG1 THR A 38 7.305 -10.965 -10.022 1.00 0.00 O ATOM 556 CG2 THR A 38 6.934 -12.423 -11.911 1.00 0.00 C ATOM 0 H THR A 38 7.874 -9.522 -11.858 1.00 0.00 H new ATOM 0 HA THR A 38 5.259 -10.477 -12.646 1.00 0.00 H new ATOM 0 HB THR A 38 5.468 -11.788 -10.495 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.437 -9.995 -10.068 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.254 -13.278 -11.315 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.185 -12.745 -12.634 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.792 -12.007 -12.439 1.00 0.00 H new ATOM 564 N GLY A 39 4.970 -7.954 -11.269 1.00 0.00 N ATOM 565 CA GLY A 39 4.204 -7.004 -10.483 1.00 0.00 C ATOM 566 C GLY A 39 2.726 -7.032 -10.817 1.00 0.00 C ATOM 567 O GLY A 39 2.337 -7.457 -11.905 1.00 0.00 O ATOM 0 H GLY A 39 5.429 -7.559 -12.090 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.338 -7.222 -9.424 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.593 -6.000 -10.653 1.00 0.00 H new ATOM 571 N PHE A 40 1.900 -6.580 -9.879 1.00 0.00 N ATOM 572 CA PHE A 40 0.456 -6.558 -10.079 1.00 0.00 C ATOM 573 C PHE A 40 -0.125 -5.199 -9.698 1.00 0.00 C ATOM 574 O PHE A 40 -0.009 -4.762 -8.553 1.00 0.00 O ATOM 575 CB PHE A 40 -0.211 -7.660 -9.254 1.00 0.00 C ATOM 576 CG PHE A 40 -1.332 -8.353 -9.975 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.619 -7.840 -9.939 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.100 -9.518 -10.688 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.652 -8.476 -10.601 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.129 -10.158 -11.352 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.407 -9.636 -11.309 1.00 0.00 C ATOM 0 H PHE A 40 2.206 -6.224 -8.973 1.00 0.00 H new ATOM 0 HA PHE A 40 0.258 -6.735 -11.136 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.541 -8.398 -8.973 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.596 -7.229 -8.330 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.817 -6.933 -9.387 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.103 -9.931 -10.725 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.650 -8.066 -10.565 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.934 -11.066 -11.904 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.213 -10.134 -11.828 1.00 0.00 H new ATOM 591 N ASP A 41 -0.750 -4.537 -10.665 1.00 0.00 N ATOM 592 CA ASP A 41 -1.350 -3.229 -10.432 1.00 0.00 C ATOM 593 C ASP A 41 -2.825 -3.364 -10.067 1.00 0.00 C ATOM 594 O ASP A 41 -3.648 -3.749 -10.898 1.00 0.00 O ATOM 595 CB ASP A 41 -1.197 -2.346 -11.672 1.00 0.00 C ATOM 596 CG ASP A 41 -2.229 -1.237 -11.723 1.00 0.00 C ATOM 597 OD1 ASP A 41 -2.299 -0.446 -10.760 1.00 0.00 O ATOM 598 OD2 ASP A 41 -2.969 -1.160 -12.727 1.00 0.00 O ATOM 0 H ASP A 41 -0.854 -4.885 -11.618 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.829 -2.762 -9.596 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.198 -1.910 -11.683 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.286 -2.962 -12.567 1.00 0.00 H new ATOM 603 N CYS A 42 -3.152 -3.047 -8.819 1.00 0.00 N ATOM 604 CA CYS A 42 -4.527 -3.134 -8.343 1.00 0.00 C ATOM 605 C CYS A 42 -5.310 -1.876 -8.706 1.00 0.00 C ATOM 606 O CYS A 42 -4.730 -0.866 -9.105 1.00 0.00 O ATOM 607 CB CYS A 42 -4.551 -3.343 -6.827 1.00 0.00 C ATOM 608 SG CYS A 42 -6.191 -3.776 -6.163 1.00 0.00 S ATOM 0 H CYS A 42 -2.483 -2.727 -8.119 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.000 -3.987 -8.829 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.846 -4.133 -6.569 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.202 -2.432 -6.340 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.187 -5.015 -5.770 1.00 0.00 H new ATOM 613 N ARG A 43 -6.629 -1.946 -8.566 1.00 0.00 N ATOM 614 CA ARG A 43 -7.492 -0.813 -8.880 1.00 0.00 C ATOM 615 C ARG A 43 -7.262 0.334 -7.900 1.00 0.00 C ATOM 616 O ARG A 43 -7.398 1.505 -8.256 1.00 0.00 O ATOM 617 CB ARG A 43 -8.961 -1.239 -8.848 1.00 0.00 C ATOM 618 CG ARG A 43 -9.265 -2.445 -9.722 1.00 0.00 C ATOM 619 CD ARG A 43 -9.728 -2.026 -11.108 1.00 0.00 C ATOM 620 NE ARG A 43 -10.976 -1.269 -11.063 1.00 0.00 N ATOM 621 CZ ARG A 43 -11.784 -1.122 -12.106 1.00 0.00 C ATOM 622 NH1 ARG A 43 -11.478 -1.677 -13.270 1.00 0.00 N ATOM 623 NH2 ARG A 43 -12.903 -0.418 -11.986 1.00 0.00 N ATOM 0 H ARG A 43 -7.124 -2.775 -8.237 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.243 -0.466 -9.883 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.242 -1.466 -7.820 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.580 -0.402 -9.170 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.374 -3.067 -9.808 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.035 -3.054 -9.249 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.954 -1.421 -11.581 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.864 -2.912 -11.728 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.241 -0.829 -10.182 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.619 -2.219 -13.366 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -12.101 -1.562 -14.069 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -13.143 0.011 -11.092 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -13.523 -0.306 -12.788 1.00 0.00 H new ATOM 637 N CYS A 44 -6.913 -0.011 -6.666 1.00 0.00 N ATOM 638 CA CYS A 44 -6.665 0.989 -5.633 1.00 0.00 C ATOM 639 C CYS A 44 -5.433 1.823 -5.969 1.00 0.00 C ATOM 640 O CYS A 44 -5.105 2.777 -5.265 1.00 0.00 O ATOM 641 CB CYS A 44 -6.482 0.312 -4.273 1.00 0.00 C ATOM 642 SG CYS A 44 -5.015 -0.763 -4.169 1.00 0.00 S ATOM 0 H CYS A 44 -6.795 -0.976 -6.356 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.529 1.652 -5.588 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.411 1.080 -3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.370 -0.280 -4.052 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.298 -1.932 -4.662 1.00 0.00 H new ATOM 647 N GLY A 45 -4.753 1.457 -7.052 1.00 0.00 N ATOM 648 CA GLY A 45 -3.565 2.181 -7.463 1.00 0.00 C ATOM 649 C GLY A 45 -2.334 1.768 -6.680 1.00 0.00 C ATOM 650 O GLY A 45 -1.563 2.614 -6.231 1.00 0.00 O ATOM 0 H GLY A 45 -5.004 0.671 -7.652 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.390 2.012 -8.525 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.732 3.250 -7.334 1.00 0.00 H new ATOM 654 N ASN A 46 -2.150 0.462 -6.516 1.00 0.00 N ATOM 655 CA ASN A 46 -1.005 -0.062 -5.781 1.00 0.00 C ATOM 656 C ASN A 46 -0.358 -1.220 -6.534 1.00 0.00 C ATOM 657 O ASN A 46 -0.907 -1.720 -7.517 1.00 0.00 O ATOM 658 CB ASN A 46 -1.436 -0.524 -4.387 1.00 0.00 C ATOM 659 CG ASN A 46 -1.428 0.606 -3.376 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.534 1.452 -3.381 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.427 0.624 -2.500 1.00 0.00 N ATOM 0 H ASN A 46 -2.779 -0.253 -6.882 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.272 0.738 -5.682 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.437 -0.952 -4.442 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.769 -1.317 -4.047 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.474 1.360 -1.795 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.147 -0.098 -2.533 1.00 0.00 H new ATOM 668 N LEU A 47 0.812 -1.642 -6.068 1.00 0.00 N ATOM 669 CA LEU A 47 1.535 -2.742 -6.697 1.00 0.00 C ATOM 670 C LEU A 47 1.600 -3.952 -5.770 1.00 0.00 C ATOM 671 O LEU A 47 1.834 -3.815 -4.569 1.00 0.00 O ATOM 672 CB LEU A 47 2.949 -2.298 -7.075 1.00 0.00 C ATOM 673 CG LEU A 47 3.941 -3.418 -7.394 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.549 -4.126 -8.682 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.355 -2.865 -7.497 1.00 0.00 C ATOM 0 H LEU A 47 1.281 -1.239 -5.257 1.00 0.00 H new ATOM 0 HA LEU A 47 0.997 -3.029 -7.601 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.882 -1.641 -7.942 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.353 -1.704 -6.255 1.00 0.00 H new ATOM 0 HG LEU A 47 3.914 -4.144 -6.581 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.266 -4.920 -8.894 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.553 -4.556 -8.572 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.547 -3.411 -9.504 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.047 -3.676 -7.724 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.397 -2.119 -8.290 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.635 -2.404 -6.550 1.00 0.00 H new ATOM 687 N PHE A 48 1.393 -5.136 -6.336 1.00 0.00 N ATOM 688 CA PHE A 48 1.429 -6.371 -5.561 1.00 0.00 C ATOM 689 C PHE A 48 2.212 -7.453 -6.298 1.00 0.00 C ATOM 690 O PHE A 48 2.307 -7.439 -7.526 1.00 0.00 O ATOM 691 CB PHE A 48 0.008 -6.860 -5.275 1.00 0.00 C ATOM 692 CG PHE A 48 -0.841 -5.848 -4.559 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.523 -4.871 -5.266 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.958 -5.875 -3.178 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.304 -3.939 -4.610 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.739 -4.946 -2.516 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.413 -3.977 -3.233 1.00 0.00 C ATOM 0 H PHE A 48 1.199 -5.267 -7.329 1.00 0.00 H new ATOM 0 HA PHE A 48 1.932 -6.163 -4.616 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.473 -7.125 -6.217 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.059 -7.769 -4.676 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.443 -4.838 -6.343 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.433 -6.631 -2.613 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.829 -3.181 -5.173 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.822 -4.978 -1.440 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.024 -3.250 -2.718 1.00 0.00 H new ATOM 707 N CYS A 49 2.772 -8.390 -5.540 1.00 0.00 N ATOM 708 CA CYS A 49 3.549 -9.479 -6.119 1.00 0.00 C ATOM 709 C CYS A 49 2.636 -10.610 -6.584 1.00 0.00 C ATOM 710 O CYS A 49 3.056 -11.763 -6.678 1.00 0.00 O ATOM 711 CB CYS A 49 4.559 -10.011 -5.100 1.00 0.00 C ATOM 712 SG CYS A 49 3.801 -10.742 -3.614 1.00 0.00 S ATOM 0 H CYS A 49 2.702 -8.417 -4.523 1.00 0.00 H new ATOM 0 HA CYS A 49 4.086 -9.089 -6.984 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.185 -10.762 -5.583 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.216 -9.196 -4.796 1.00 0.00 H new ATOM 0 HG CYS A 49 4.237 -10.125 -2.556 1.00 0.00 H new ATOM 717 N GLY A 50 1.383 -10.271 -6.875 1.00 0.00 N ATOM 718 CA GLY A 50 0.431 -11.268 -7.327 1.00 0.00 C ATOM 719 C GLY A 50 -0.132 -12.092 -6.186 1.00 0.00 C ATOM 720 O GLY A 50 -1.266 -12.568 -6.254 1.00 0.00 O ATOM 0 H GLY A 50 1.011 -9.324 -6.806 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.386 -10.774 -7.852 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.916 -11.930 -8.044 1.00 0.00 H new ATOM 724 N LEU A 51 0.662 -12.263 -5.135 1.00 0.00 N ATOM 725 CA LEU A 51 0.238 -13.037 -3.973 1.00 0.00 C ATOM 726 C LEU A 51 -0.796 -12.271 -3.156 1.00 0.00 C ATOM 727 O LEU A 51 -1.615 -12.867 -2.455 1.00 0.00 O ATOM 728 CB LEU A 51 1.444 -13.382 -3.097 1.00 0.00 C ATOM 729 CG LEU A 51 2.639 -14.009 -3.816 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.931 -13.691 -3.081 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.453 -15.514 -3.946 1.00 0.00 C ATOM 0 H LEU A 51 1.603 -11.876 -5.063 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.220 -13.960 -4.330 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.781 -12.471 -2.602 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.116 -14.067 -2.315 1.00 0.00 H new ATOM 0 HG LEU A 51 2.701 -13.583 -4.817 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.770 -14.145 -3.607 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.070 -12.611 -3.040 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.880 -14.089 -2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.313 -15.944 -4.460 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.365 -15.957 -2.954 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.548 -15.721 -4.517 1.00 0.00 H new ATOM 743 N HIS A 52 -0.756 -10.945 -3.253 1.00 0.00 N ATOM 744 CA HIS A 52 -1.692 -10.097 -2.524 1.00 0.00 C ATOM 745 C HIS A 52 -2.561 -9.294 -3.488 1.00 0.00 C ATOM 746 O HIS A 52 -3.465 -8.571 -3.069 1.00 0.00 O ATOM 747 CB HIS A 52 -0.935 -9.150 -1.592 1.00 0.00 C ATOM 748 CG HIS A 52 -0.137 -9.856 -0.540 1.00 0.00 C ATOM 749 ND1 HIS A 52 -0.519 -10.430 0.625 1.00 0.00 N flip ATOM 750 CD2 HIS A 52 1.228 -10.033 -0.623 1.00 0.00 C flip ATOM 751 CE1 HIS A 52 0.611 -10.939 1.218 1.00 0.00 C flip ATOM 752 NE2 HIS A 52 1.651 -10.687 0.444 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.086 -10.436 -3.829 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.339 -10.740 -1.928 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.267 -8.526 -2.186 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.648 -8.482 -1.108 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.469 -10.476 0.994 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.854 -9.690 -1.434 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.644 -11.460 2.163 1.00 0.00 H new ATOM 760 N ARG A 53 -2.280 -9.426 -4.780 1.00 0.00 N ATOM 761 CA ARG A 53 -3.034 -8.712 -5.803 1.00 0.00 C ATOM 762 C ARG A 53 -4.516 -8.654 -5.444 1.00 0.00 C ATOM 763 O ARG A 53 -5.168 -7.625 -5.620 1.00 0.00 O ATOM 764 CB ARG A 53 -2.854 -9.386 -7.164 1.00 0.00 C ATOM 765 CG ARG A 53 -3.425 -10.793 -7.227 1.00 0.00 C ATOM 766 CD ARG A 53 -3.008 -11.507 -8.503 1.00 0.00 C ATOM 767 NE ARG A 53 -3.810 -12.703 -8.749 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.534 -13.591 -9.698 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.481 -13.419 -10.485 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.311 -14.654 -9.860 1.00 0.00 N ATOM 0 H ARG A 53 -1.535 -10.021 -5.143 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.650 -7.693 -5.857 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.332 -8.774 -7.929 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.791 -9.423 -7.404 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.086 -11.363 -6.362 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.513 -10.748 -7.173 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.105 -10.825 -9.348 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.956 -11.784 -8.436 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.627 -12.865 -8.160 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.881 -12.604 -10.363 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.271 -14.102 -11.213 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.121 -14.790 -9.256 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.098 -15.335 -10.589 1.00 0.00 H new ATOM 784 N TYR A 54 -5.042 -9.766 -4.941 1.00 0.00 N ATOM 785 CA TYR A 54 -6.447 -9.843 -4.561 1.00 0.00 C ATOM 786 C TYR A 54 -6.842 -8.652 -3.692 1.00 0.00 C ATOM 787 O TYR A 54 -6.023 -7.780 -3.405 1.00 0.00 O ATOM 788 CB TYR A 54 -6.724 -11.148 -3.813 1.00 0.00 C ATOM 789 CG TYR A 54 -6.328 -12.385 -4.587 1.00 0.00 C ATOM 790 CD1 TYR A 54 -5.009 -12.822 -4.611 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.273 -13.118 -5.295 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.643 -13.951 -5.317 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.917 -14.249 -6.003 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.601 -14.661 -6.012 1.00 0.00 C ATOM 795 OH TYR A 54 -5.240 -15.787 -6.716 1.00 0.00 O ATOM 0 H TYR A 54 -4.516 -10.626 -4.787 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.045 -9.820 -5.472 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.186 -11.135 -2.865 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.786 -11.203 -3.576 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.257 -12.269 -4.068 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.304 -12.797 -5.291 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.613 -14.276 -5.325 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.665 -14.807 -6.546 1.00 0.00 H new ATOM 0 HH TYR A 54 -6.032 -16.171 -7.148 1.00 0.00 H new ATOM 805 N SER A 55 -8.105 -8.625 -3.277 1.00 0.00 N ATOM 806 CA SER A 55 -8.612 -7.540 -2.444 1.00 0.00 C ATOM 807 C SER A 55 -8.594 -7.934 -0.970 1.00 0.00 C ATOM 808 O SER A 55 -8.004 -7.244 -0.139 1.00 0.00 O ATOM 809 CB SER A 55 -10.034 -7.166 -2.867 1.00 0.00 C ATOM 810 OG SER A 55 -10.893 -8.292 -2.821 1.00 0.00 O ATOM 0 H SER A 55 -8.795 -9.341 -3.504 1.00 0.00 H new ATOM 0 HA SER A 55 -7.962 -6.676 -2.579 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.418 -6.385 -2.211 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.020 -6.756 -3.877 1.00 0.00 H new ATOM 0 HG SER A 55 -11.796 -8.026 -3.094 1.00 0.00 H new ATOM 816 N ASP A 56 -9.245 -9.049 -0.655 1.00 0.00 N ATOM 817 CA ASP A 56 -9.305 -9.537 0.718 1.00 0.00 C ATOM 818 C ASP A 56 -7.932 -10.008 1.187 1.00 0.00 C ATOM 819 O ASP A 56 -7.770 -10.449 2.325 1.00 0.00 O ATOM 820 CB ASP A 56 -10.316 -10.678 0.833 1.00 0.00 C ATOM 821 CG ASP A 56 -10.458 -11.458 -0.459 1.00 0.00 C ATOM 822 OD1 ASP A 56 -9.589 -12.310 -0.735 1.00 0.00 O ATOM 823 OD2 ASP A 56 -11.438 -11.216 -1.194 1.00 0.00 O ATOM 0 H ASP A 56 -9.738 -9.631 -1.332 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.625 -8.714 1.357 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.007 -11.354 1.630 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -11.287 -10.272 1.118 1.00 0.00 H new ATOM 828 N LYS A 57 -6.945 -9.913 0.302 1.00 0.00 N ATOM 829 CA LYS A 57 -5.585 -10.330 0.624 1.00 0.00 C ATOM 830 C LYS A 57 -4.803 -9.187 1.263 1.00 0.00 C ATOM 831 O LYS A 57 -4.123 -9.374 2.273 1.00 0.00 O ATOM 832 CB LYS A 57 -4.866 -10.812 -0.637 1.00 0.00 C ATOM 833 CG LYS A 57 -5.189 -12.248 -1.011 1.00 0.00 C ATOM 834 CD LYS A 57 -4.556 -13.233 -0.042 1.00 0.00 C ATOM 835 CE LYS A 57 -5.094 -14.641 -0.248 1.00 0.00 C ATOM 836 NZ LYS A 57 -6.507 -14.766 0.204 1.00 0.00 N ATOM 0 H LYS A 57 -7.062 -9.551 -0.644 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.642 -11.151 1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.133 -10.160 -1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.790 -10.717 -0.490 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.270 -12.388 -1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.833 -12.451 -2.021 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.474 -13.232 -0.176 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.751 -12.914 0.982 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.026 -14.905 -1.303 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.473 -15.351 0.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.762 -15.772 0.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.614 -14.318 1.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.133 -14.295 -0.480 1.00 0.00 H new ATOM 850 N HIS A 58 -4.905 -8.002 0.670 1.00 0.00 N ATOM 851 CA HIS A 58 -4.208 -6.827 1.183 1.00 0.00 C ATOM 852 C HIS A 58 -5.200 -5.788 1.697 1.00 0.00 C ATOM 853 O HIS A 58 -4.864 -4.614 1.843 1.00 0.00 O ATOM 854 CB HIS A 58 -3.328 -6.214 0.093 1.00 0.00 C ATOM 855 CG HIS A 58 -4.106 -5.556 -1.005 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.135 -6.036 -2.298 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.887 -4.451 -0.998 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.899 -5.253 -3.038 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.368 -4.284 -2.273 1.00 0.00 N ATOM 0 H HIS A 58 -5.463 -7.829 -0.166 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.577 -7.143 2.014 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.662 -5.480 0.546 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.699 -6.994 -0.336 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.643 -6.866 -2.630 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.094 -3.818 -0.148 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.105 -5.383 -4.090 1.00 0.00 H new ATOM 867 N ASN A 59 -6.425 -6.230 1.968 1.00 0.00 N ATOM 868 CA ASN A 59 -7.466 -5.338 2.464 1.00 0.00 C ATOM 869 C ASN A 59 -7.655 -4.148 1.528 1.00 0.00 C ATOM 870 O ASN A 59 -7.676 -2.997 1.965 1.00 0.00 O ATOM 871 CB ASN A 59 -7.117 -4.844 3.870 1.00 0.00 C ATOM 872 CG ASN A 59 -6.866 -5.985 4.837 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.772 -6.424 5.545 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.630 -6.470 4.871 1.00 0.00 N ATOM 0 H ASN A 59 -6.720 -7.200 1.852 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.400 -5.898 2.504 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.231 -4.211 3.820 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.930 -4.224 4.247 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.401 -7.238 5.502 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -4.910 -6.075 4.266 1.00 0.00 H new ATOM 881 N CYS A 60 -7.792 -4.434 0.237 1.00 0.00 N ATOM 882 CA CYS A 60 -7.980 -3.389 -0.762 1.00 0.00 C ATOM 883 C CYS A 60 -9.075 -2.416 -0.333 1.00 0.00 C ATOM 884 O CYS A 60 -10.231 -2.792 -0.136 1.00 0.00 O ATOM 885 CB CYS A 60 -8.332 -4.007 -2.116 1.00 0.00 C ATOM 886 SG CYS A 60 -8.328 -2.820 -3.499 1.00 0.00 S ATOM 0 H CYS A 60 -7.776 -5.381 -0.141 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.045 -2.837 -0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.623 -4.805 -2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.318 -4.466 -2.048 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.522 -3.240 -4.429 1.00 0.00 H new ATOM 891 N PRO A 61 -8.705 -1.136 -0.186 1.00 0.00 N ATOM 892 CA PRO A 61 -9.640 -0.083 0.220 1.00 0.00 C ATOM 893 C PRO A 61 -10.661 0.236 -0.867 1.00 0.00 C ATOM 894 O PRO A 61 -11.776 0.671 -0.577 1.00 0.00 O ATOM 895 CB PRO A 61 -8.731 1.123 0.469 1.00 0.00 C ATOM 896 CG PRO A 61 -7.531 0.875 -0.379 1.00 0.00 C ATOM 897 CD PRO A 61 -7.344 -0.617 -0.404 1.00 0.00 C ATOM 0 HA PRO A 61 -10.230 -0.375 1.088 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.225 2.055 0.193 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.462 1.205 1.522 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.676 1.267 -1.386 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.652 1.372 0.033 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.933 -0.954 -1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.658 -0.949 0.375 1.00 0.00 H new ATOM 905 N TYR A 62 -10.274 0.015 -2.119 1.00 0.00 N ATOM 906 CA TYR A 62 -11.156 0.280 -3.249 1.00 0.00 C ATOM 907 C TYR A 62 -12.552 -0.278 -2.994 1.00 0.00 C ATOM 908 O TYR A 62 -12.789 -0.954 -1.993 1.00 0.00 O ATOM 909 CB TYR A 62 -10.577 -0.328 -4.528 1.00 0.00 C ATOM 910 CG TYR A 62 -10.625 0.604 -5.718 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.136 1.902 -5.628 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.160 0.187 -6.930 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.179 2.757 -6.712 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.205 1.035 -8.020 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.714 2.319 -7.906 1.00 0.00 C ATOM 916 OH TYR A 62 -10.758 3.167 -8.989 1.00 0.00 O ATOM 0 H TYR A 62 -9.356 -0.347 -2.376 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.234 1.360 -3.371 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.542 -0.618 -4.346 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.126 -1.239 -4.768 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.716 2.248 -4.695 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.547 -0.817 -7.022 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.796 3.763 -6.625 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.622 0.694 -8.956 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.163 2.703 -9.751 1.00 0.00 H new ATOM 926 N ASP A 63 -13.473 0.010 -3.907 1.00 0.00 N ATOM 927 CA ASP A 63 -14.847 -0.464 -3.784 1.00 0.00 C ATOM 928 C ASP A 63 -15.306 -1.142 -5.071 1.00 0.00 C ATOM 929 O ASP A 63 -16.388 -1.726 -5.125 1.00 0.00 O ATOM 930 CB ASP A 63 -15.781 0.699 -3.444 1.00 0.00 C ATOM 931 CG ASP A 63 -15.086 1.788 -2.652 1.00 0.00 C ATOM 932 OD1 ASP A 63 -14.412 2.636 -3.273 1.00 0.00 O ATOM 933 OD2 ASP A 63 -15.216 1.793 -1.410 1.00 0.00 O ATOM 0 H ASP A 63 -13.293 0.570 -4.741 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.882 -1.196 -2.977 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -16.179 1.122 -4.366 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -16.630 0.324 -2.873 1.00 0.00 H new