USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=14 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= 1.13 USER MOD Set 1.2: A 44 CYS SG : rot -81:sc= -1.14 USER MOD Set 1.3: A 46 ASN : amide:sc= -2.9 X(o=-16,f=-17) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -13.6! C(o=-16!,f=-24!) USER MOD Set 1.5: A 60 CYS SG : rot 126:sc= 0.324 USER MOD Set 2.1: A 28 CYS SG : rot 150:sc= 0.197! USER MOD Set 2.2: A 31 CYS SG : rot -57:sc= 1.24 USER MOD Set 2.3: A 49 CYS SG : rot -124:sc= -5.99! USER MOD Set 2.4: A 52 HIS : no HD1:sc= -1.86 K(o=-6.4,f=-5.7) USER MOD Single : A 30 MET CE :methyl 171:sc= -0.75 (180deg=-1.03) USER MOD Single : A 33 LYS NZ :NH3+ 134:sc= 1.27 (180deg=0.296) USER MOD Single : A 34 LYS NZ :NH3+ -166:sc=-0.00649 (180deg=-0.122) USER MOD Single : A 38 THR OG1 : rot -22:sc= 1.01 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 52:sc= 0.0413 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.447 -3.122 -5.984 1.00 0.00 N ATOM 360 CA ARG A 27 8.257 -4.052 -4.877 1.00 0.00 C ATOM 361 C ARG A 27 6.819 -4.007 -4.370 1.00 0.00 C ATOM 362 O ARG A 27 6.202 -2.943 -4.312 1.00 0.00 O ATOM 363 CB ARG A 27 9.222 -3.723 -3.736 1.00 0.00 C ATOM 364 CG ARG A 27 10.524 -4.504 -3.796 1.00 0.00 C ATOM 365 CD ARG A 27 11.261 -4.462 -2.465 1.00 0.00 C ATOM 366 NE ARG A 27 12.709 -4.527 -2.639 1.00 0.00 N ATOM 367 CZ ARG A 27 13.465 -3.470 -2.913 1.00 0.00 C ATOM 368 NH1 ARG A 27 12.913 -2.272 -3.044 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.777 -3.611 -3.057 1.00 0.00 N ATOM 0 HA ARG A 27 8.464 -5.058 -5.241 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.446 -2.657 -3.757 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.730 -3.926 -2.785 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.316 -5.539 -4.066 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.161 -4.092 -4.579 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.000 -3.546 -1.935 1.00 0.00 H new ATOM 0 HD3 ARG A 27 10.933 -5.295 -1.843 1.00 0.00 H new ATOM 0 HE ARG A 27 13.165 -5.434 -2.545 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.905 -2.160 -2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.496 -1.462 -3.254 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.205 -4.531 -2.957 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.357 -2.799 -3.267 1.00 0.00 H new ATOM 383 N CYS A 28 6.289 -5.169 -4.003 1.00 0.00 N ATOM 384 CA CYS A 28 4.924 -5.264 -3.502 1.00 0.00 C ATOM 385 C CYS A 28 4.628 -4.141 -2.513 1.00 0.00 C ATOM 386 O CYS A 28 5.522 -3.663 -1.814 1.00 0.00 O ATOM 387 CB CYS A 28 4.697 -6.621 -2.833 1.00 0.00 C ATOM 388 SG CYS A 28 2.950 -6.989 -2.469 1.00 0.00 S ATOM 0 H CYS A 28 6.786 -6.059 -4.043 1.00 0.00 H new ATOM 0 HA CYS A 28 4.245 -5.166 -4.349 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.095 -7.403 -3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.266 -6.655 -1.904 1.00 0.00 H new ATOM 0 HG CYS A 28 2.757 -8.274 -2.522 1.00 0.00 H new ATOM 393 N PHE A 29 3.367 -3.724 -2.459 1.00 0.00 N ATOM 394 CA PHE A 29 2.953 -2.656 -1.556 1.00 0.00 C ATOM 395 C PHE A 29 2.313 -3.229 -0.295 1.00 0.00 C ATOM 396 O PHE A 29 1.828 -2.487 0.559 1.00 0.00 O ATOM 397 CB PHE A 29 1.970 -1.718 -2.260 1.00 0.00 C ATOM 398 CG PHE A 29 0.778 -1.359 -1.419 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.139 -2.328 -1.045 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.574 -0.053 -1.004 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.237 -2.002 -0.271 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.521 0.279 -0.229 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.429 -0.696 0.136 1.00 0.00 C ATOM 0 H PHE A 29 2.614 -4.109 -3.030 1.00 0.00 H new ATOM 0 HA PHE A 29 3.840 -2.092 -1.268 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.492 -0.805 -2.545 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.626 -2.189 -3.181 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.006 -3.350 -1.362 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.279 0.714 -1.289 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.944 -2.767 0.015 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.667 1.300 0.091 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.287 -0.438 0.738 1.00 0.00 H new ATOM 413 N MET A 30 2.317 -4.553 -0.185 1.00 0.00 N ATOM 414 CA MET A 30 1.737 -5.226 0.972 1.00 0.00 C ATOM 415 C MET A 30 2.807 -5.985 1.751 1.00 0.00 C ATOM 416 O MET A 30 2.877 -5.894 2.977 1.00 0.00 O ATOM 417 CB MET A 30 0.633 -6.187 0.529 1.00 0.00 C ATOM 418 CG MET A 30 0.381 -7.318 1.514 1.00 0.00 C ATOM 419 SD MET A 30 0.219 -6.736 3.213 1.00 0.00 S ATOM 420 CE MET A 30 -1.550 -6.877 3.452 1.00 0.00 C ATOM 0 H MET A 30 2.715 -5.182 -0.883 1.00 0.00 H new ATOM 0 HA MET A 30 1.307 -4.467 1.625 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.291 -5.626 0.388 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.899 -6.612 -0.439 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.527 -7.848 1.228 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.200 -8.034 1.456 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.790 -6.707 4.502 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.060 -6.135 2.838 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.878 -7.875 3.162 1.00 0.00 H new ATOM 430 N CYS A 31 3.637 -6.733 1.032 1.00 0.00 N ATOM 431 CA CYS A 31 4.703 -7.508 1.656 1.00 0.00 C ATOM 432 C CYS A 31 6.067 -6.893 1.361 1.00 0.00 C ATOM 433 O CYS A 31 7.046 -7.166 2.056 1.00 0.00 O ATOM 434 CB CYS A 31 4.665 -8.955 1.161 1.00 0.00 C ATOM 435 SG CYS A 31 5.002 -9.141 -0.620 1.00 0.00 S ATOM 0 H CYS A 31 3.592 -6.819 0.017 1.00 0.00 H new ATOM 0 HA CYS A 31 4.545 -7.495 2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.396 -9.539 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.684 -9.377 1.380 1.00 0.00 H new ATOM 0 HG CYS A 31 4.148 -8.434 -1.299 1.00 0.00 H new ATOM 440 N ARG A 32 6.124 -6.061 0.326 1.00 0.00 N ATOM 441 CA ARG A 32 7.368 -5.408 -0.062 1.00 0.00 C ATOM 442 C ARG A 32 8.363 -6.421 -0.620 1.00 0.00 C ATOM 443 O ARG A 32 9.494 -6.524 -0.144 1.00 0.00 O ATOM 444 CB ARG A 32 7.982 -4.680 1.136 1.00 0.00 C ATOM 445 CG ARG A 32 7.011 -3.753 1.848 1.00 0.00 C ATOM 446 CD ARG A 32 6.673 -2.540 0.996 1.00 0.00 C ATOM 447 NE ARG A 32 7.611 -1.442 1.210 1.00 0.00 N ATOM 448 CZ ARG A 32 7.555 -0.288 0.553 1.00 0.00 C ATOM 449 NH1 ARG A 32 6.609 -0.084 -0.354 1.00 0.00 N ATOM 450 NH2 ARG A 32 8.445 0.663 0.803 1.00 0.00 N ATOM 0 H ARG A 32 5.323 -5.823 -0.259 1.00 0.00 H new ATOM 0 HA ARG A 32 7.140 -4.682 -0.842 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.354 -5.418 1.847 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.841 -4.101 0.797 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.097 -4.296 2.088 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.445 -3.426 2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 32 6.680 -2.823 -0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.663 -2.204 1.229 1.00 0.00 H new ATOM 0 HE ARG A 32 8.350 -1.567 1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.923 -0.813 -0.548 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.568 0.802 -0.857 1.00 0.00 H new ATOM 0 HH21 ARG A 32 9.174 0.509 1.500 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.401 1.548 0.298 1.00 0.00 H new ATOM 464 N LYS A 33 7.935 -7.168 -1.631 1.00 0.00 N ATOM 465 CA LYS A 33 8.787 -8.173 -2.256 1.00 0.00 C ATOM 466 C LYS A 33 9.106 -7.795 -3.699 1.00 0.00 C ATOM 467 O LYS A 33 8.254 -7.276 -4.419 1.00 0.00 O ATOM 468 CB LYS A 33 8.107 -9.544 -2.215 1.00 0.00 C ATOM 469 CG LYS A 33 8.887 -10.631 -2.935 1.00 0.00 C ATOM 470 CD LYS A 33 7.971 -11.733 -3.440 1.00 0.00 C ATOM 471 CE LYS A 33 7.510 -11.465 -4.864 1.00 0.00 C ATOM 472 NZ LYS A 33 8.525 -11.894 -5.866 1.00 0.00 N ATOM 0 H LYS A 33 7.002 -7.097 -2.036 1.00 0.00 H new ATOM 0 HA LYS A 33 9.721 -8.220 -1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.964 -9.839 -1.175 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.116 -9.462 -2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.430 -10.195 -3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.630 -11.055 -2.260 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.493 -12.689 -3.399 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.104 -11.815 -2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.573 -11.992 -5.048 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.307 -10.401 -4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.058 -12.426 -6.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.994 -11.056 -6.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.233 -12.500 -5.405 1.00 0.00 H new ATOM 486 N LYS A 34 10.340 -8.060 -4.115 1.00 0.00 N ATOM 487 CA LYS A 34 10.772 -7.751 -5.473 1.00 0.00 C ATOM 488 C LYS A 34 9.886 -8.449 -6.499 1.00 0.00 C ATOM 489 O LYS A 34 9.945 -9.669 -6.658 1.00 0.00 O ATOM 490 CB LYS A 34 12.230 -8.170 -5.674 1.00 0.00 C ATOM 491 CG LYS A 34 13.003 -7.255 -6.608 1.00 0.00 C ATOM 492 CD LYS A 34 12.808 -7.649 -8.062 1.00 0.00 C ATOM 493 CE LYS A 34 13.676 -8.841 -8.438 1.00 0.00 C ATOM 494 NZ LYS A 34 15.113 -8.467 -8.547 1.00 0.00 N ATOM 0 H LYS A 34 11.058 -8.488 -3.531 1.00 0.00 H new ATOM 0 HA LYS A 34 10.686 -6.674 -5.618 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.730 -8.192 -4.705 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.256 -9.185 -6.070 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.677 -6.225 -6.462 1.00 0.00 H new ATOM 0 HG3 LYS A 34 14.064 -7.292 -6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.760 -7.891 -8.237 1.00 0.00 H new ATOM 0 HD3 LYS A 34 13.051 -6.803 -8.705 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.560 -9.625 -7.690 1.00 0.00 H new ATOM 0 HE3 LYS A 34 13.335 -9.254 -9.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 15.634 -9.228 -9.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.202 -7.587 -9.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.508 -8.324 -7.595 1.00 0.00 H new ATOM 508 N VAL A 35 9.064 -7.669 -7.194 1.00 0.00 N ATOM 509 CA VAL A 35 8.167 -8.212 -8.207 1.00 0.00 C ATOM 510 C VAL A 35 8.704 -7.957 -9.611 1.00 0.00 C ATOM 511 O VAL A 35 8.609 -8.814 -10.488 1.00 0.00 O ATOM 512 CB VAL A 35 6.756 -7.605 -8.091 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.252 -7.695 -6.658 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.756 -6.163 -8.575 1.00 0.00 C ATOM 0 H VAL A 35 9.001 -6.658 -7.074 1.00 0.00 H new ATOM 0 HA VAL A 35 8.108 -9.286 -8.034 1.00 0.00 H new ATOM 0 HB VAL A 35 6.079 -8.178 -8.725 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.254 -7.261 -6.595 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.213 -8.740 -6.351 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.927 -7.148 -6.000 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.751 -5.749 -8.486 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.445 -5.576 -7.968 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.071 -6.129 -9.618 1.00 0.00 H new ATOM 524 N GLY A 36 9.271 -6.772 -9.815 1.00 0.00 N ATOM 525 CA GLY A 36 9.816 -6.425 -11.115 1.00 0.00 C ATOM 526 C GLY A 36 8.824 -6.652 -12.239 1.00 0.00 C ATOM 527 O GLY A 36 7.957 -5.814 -12.490 1.00 0.00 O ATOM 0 H GLY A 36 9.363 -6.046 -9.104 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.121 -5.379 -11.110 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.712 -7.018 -11.300 1.00 0.00 H new ATOM 531 N LEU A 37 8.952 -7.786 -12.918 1.00 0.00 N ATOM 532 CA LEU A 37 8.061 -8.121 -14.023 1.00 0.00 C ATOM 533 C LEU A 37 6.798 -8.810 -13.515 1.00 0.00 C ATOM 534 O LEU A 37 5.725 -8.676 -14.104 1.00 0.00 O ATOM 535 CB LEU A 37 8.779 -9.023 -15.028 1.00 0.00 C ATOM 536 CG LEU A 37 9.802 -8.337 -15.934 1.00 0.00 C ATOM 537 CD1 LEU A 37 10.667 -9.370 -16.640 1.00 0.00 C ATOM 538 CD2 LEU A 37 9.103 -7.442 -16.947 1.00 0.00 C ATOM 0 H LEU A 37 9.664 -8.489 -12.723 1.00 0.00 H new ATOM 0 HA LEU A 37 7.772 -7.194 -14.518 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.285 -9.816 -14.477 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.029 -9.501 -15.658 1.00 0.00 H new ATOM 0 HG LEU A 37 10.448 -7.715 -15.314 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.389 -8.863 -17.280 1.00 0.00 H new ATOM 0 HD12 LEU A 37 11.196 -9.969 -15.899 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.036 -10.019 -17.247 1.00 0.00 H new ATOM 0 HD21 LEU A 37 9.847 -6.962 -17.583 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.433 -8.043 -17.562 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.528 -6.679 -16.423 1.00 0.00 H new ATOM 550 N THR A 38 6.934 -9.547 -12.417 1.00 0.00 N ATOM 551 CA THR A 38 5.804 -10.256 -11.829 1.00 0.00 C ATOM 552 C THR A 38 4.988 -9.338 -10.926 1.00 0.00 C ATOM 553 O THR A 38 4.422 -9.777 -9.927 1.00 0.00 O ATOM 554 CB THR A 38 6.271 -11.476 -11.013 1.00 0.00 C ATOM 555 OG1 THR A 38 7.117 -11.053 -9.939 1.00 0.00 O ATOM 556 CG2 THR A 38 7.019 -12.464 -11.896 1.00 0.00 C ATOM 0 H THR A 38 7.815 -9.668 -11.917 1.00 0.00 H new ATOM 0 HA THR A 38 5.180 -10.597 -12.655 1.00 0.00 H new ATOM 0 HB THR A 38 5.390 -11.972 -10.606 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.493 -10.172 -10.146 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.339 -13.317 -11.298 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.362 -12.807 -12.695 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.893 -11.976 -12.329 1.00 0.00 H new ATOM 564 N GLY A 39 4.931 -8.059 -11.287 1.00 0.00 N ATOM 565 CA GLY A 39 4.181 -7.099 -10.498 1.00 0.00 C ATOM 566 C GLY A 39 2.700 -7.114 -10.822 1.00 0.00 C ATOM 567 O GLY A 39 2.298 -7.546 -11.903 1.00 0.00 O ATOM 0 H GLY A 39 5.390 -7.671 -12.111 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.320 -7.316 -9.439 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.578 -6.099 -10.674 1.00 0.00 H new ATOM 571 N PHE A 40 1.886 -6.643 -9.884 1.00 0.00 N ATOM 572 CA PHE A 40 0.441 -6.606 -10.073 1.00 0.00 C ATOM 573 C PHE A 40 -0.124 -5.241 -9.691 1.00 0.00 C ATOM 574 O PHE A 40 0.015 -4.797 -8.551 1.00 0.00 O ATOM 575 CB PHE A 40 -0.232 -7.700 -9.241 1.00 0.00 C ATOM 576 CG PHE A 40 -1.360 -8.388 -9.956 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.644 -7.871 -9.911 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.135 -9.553 -10.672 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.684 -8.503 -10.567 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.171 -10.189 -11.331 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.446 -9.663 -11.279 1.00 0.00 C ATOM 0 H PHE A 40 2.203 -6.281 -8.984 1.00 0.00 H new ATOM 0 HA PHE A 40 0.234 -6.782 -11.129 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.515 -8.442 -8.959 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.611 -7.262 -8.318 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.835 -6.964 -9.357 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.139 -9.969 -10.716 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.681 -8.091 -10.523 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.983 -11.096 -11.886 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.256 -10.157 -11.794 1.00 0.00 H new ATOM 591 N ASP A 41 -0.759 -4.580 -10.652 1.00 0.00 N ATOM 592 CA ASP A 41 -1.346 -3.266 -10.418 1.00 0.00 C ATOM 593 C ASP A 41 -2.820 -3.387 -10.047 1.00 0.00 C ATOM 594 O ASP A 41 -3.646 -3.790 -10.866 1.00 0.00 O ATOM 595 CB ASP A 41 -1.189 -2.385 -11.659 1.00 0.00 C ATOM 596 CG ASP A 41 -1.338 -0.910 -11.344 1.00 0.00 C ATOM 597 OD1 ASP A 41 -2.085 -0.576 -10.400 1.00 0.00 O ATOM 598 OD2 ASP A 41 -0.706 -0.088 -12.041 1.00 0.00 O ATOM 0 H ASP A 41 -0.881 -4.933 -11.601 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.818 -2.803 -9.585 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.210 -2.561 -12.105 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.934 -2.672 -12.401 1.00 0.00 H new ATOM 603 N CYS A 42 -3.144 -3.035 -8.807 1.00 0.00 N ATOM 604 CA CYS A 42 -4.519 -3.106 -8.326 1.00 0.00 C ATOM 605 C CYS A 42 -5.292 -1.845 -8.702 1.00 0.00 C ATOM 606 O CYS A 42 -4.704 -0.843 -9.112 1.00 0.00 O ATOM 607 CB CYS A 42 -4.541 -3.297 -6.808 1.00 0.00 C ATOM 608 SG CYS A 42 -6.182 -3.713 -6.135 1.00 0.00 S ATOM 0 H CYS A 42 -2.473 -2.698 -8.117 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.000 -3.961 -8.800 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.840 -4.088 -6.542 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.186 -2.383 -6.332 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.184 -4.948 -5.728 1.00 0.00 H new ATOM 613 N ARG A 43 -6.612 -1.902 -8.558 1.00 0.00 N ATOM 614 CA ARG A 43 -7.465 -0.765 -8.883 1.00 0.00 C ATOM 615 C ARG A 43 -7.239 0.383 -7.904 1.00 0.00 C ATOM 616 O ARG A 43 -7.370 1.553 -8.262 1.00 0.00 O ATOM 617 CB ARG A 43 -8.937 -1.184 -8.864 1.00 0.00 C ATOM 618 CG ARG A 43 -9.253 -2.341 -9.797 1.00 0.00 C ATOM 619 CD ARG A 43 -9.434 -1.867 -11.231 1.00 0.00 C ATOM 620 NE ARG A 43 -8.166 -1.808 -11.952 1.00 0.00 N ATOM 621 CZ ARG A 43 -7.590 -2.864 -12.514 1.00 0.00 C ATOM 622 NH1 ARG A 43 -8.166 -4.056 -12.439 1.00 0.00 N ATOM 623 NH2 ARG A 43 -6.435 -2.730 -13.153 1.00 0.00 N ATOM 0 H ARG A 43 -7.114 -2.723 -8.219 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.204 -0.421 -9.884 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.214 -1.462 -7.847 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.553 -0.328 -9.139 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.448 -3.075 -9.754 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.160 -2.843 -9.461 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.116 -2.539 -11.752 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.897 -0.880 -11.231 1.00 0.00 H new ATOM 0 HE ARG A 43 -7.697 -0.906 -12.028 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.054 -4.163 -11.949 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.721 -4.865 -12.872 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.988 -1.815 -13.213 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.994 -3.542 -13.584 1.00 0.00 H new ATOM 637 N CYS A 44 -6.898 0.039 -6.667 1.00 0.00 N ATOM 638 CA CYS A 44 -6.653 1.039 -5.635 1.00 0.00 C ATOM 639 C CYS A 44 -5.430 1.885 -5.976 1.00 0.00 C ATOM 640 O CYS A 44 -5.115 2.849 -5.279 1.00 0.00 O ATOM 641 CB CYS A 44 -6.457 0.363 -4.276 1.00 0.00 C ATOM 642 SG CYS A 44 -5.007 -0.736 -4.195 1.00 0.00 S ATOM 0 H CYS A 44 -6.785 -0.925 -6.355 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.523 1.694 -5.585 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.360 1.132 -3.510 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.350 -0.214 -4.037 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.304 -1.886 -4.724 1.00 0.00 H new ATOM 647 N GLY A 45 -4.745 1.517 -7.054 1.00 0.00 N ATOM 648 CA GLY A 45 -3.564 2.252 -7.469 1.00 0.00 C ATOM 649 C GLY A 45 -2.325 1.840 -6.699 1.00 0.00 C ATOM 650 O GLY A 45 -1.543 2.688 -6.269 1.00 0.00 O ATOM 0 H GLY A 45 -4.986 0.723 -7.647 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.396 2.092 -8.534 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.736 3.319 -7.330 1.00 0.00 H new ATOM 654 N ASN A 46 -2.145 0.535 -6.524 1.00 0.00 N ATOM 655 CA ASN A 46 -0.992 0.013 -5.799 1.00 0.00 C ATOM 656 C ASN A 46 -0.355 -1.149 -6.555 1.00 0.00 C ATOM 657 O ASN A 46 -0.895 -1.625 -7.554 1.00 0.00 O ATOM 658 CB ASN A 46 -1.408 -0.442 -4.399 1.00 0.00 C ATOM 659 CG ASN A 46 -1.372 0.688 -3.388 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.472 1.528 -3.412 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.353 0.714 -2.494 1.00 0.00 N ATOM 0 H ASN A 46 -2.782 -0.180 -6.874 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.257 0.813 -5.711 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.415 -0.857 -4.439 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.746 -1.242 -4.069 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.382 1.451 -1.789 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.078 -0.003 -2.512 1.00 0.00 H new ATOM 668 N LEU A 47 0.797 -1.601 -6.071 1.00 0.00 N ATOM 669 CA LEU A 47 1.509 -2.707 -6.700 1.00 0.00 C ATOM 670 C LEU A 47 1.552 -3.922 -5.778 1.00 0.00 C ATOM 671 O LEU A 47 1.724 -3.788 -4.566 1.00 0.00 O ATOM 672 CB LEU A 47 2.932 -2.281 -7.068 1.00 0.00 C ATOM 673 CG LEU A 47 3.890 -3.407 -7.457 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.443 -4.066 -8.753 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.311 -2.877 -7.589 1.00 0.00 C ATOM 0 H LEU A 47 1.257 -1.218 -5.245 1.00 0.00 H new ATOM 0 HA LEU A 47 0.973 -2.982 -7.608 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.876 -1.576 -7.897 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.359 -1.744 -6.221 1.00 0.00 H new ATOM 0 HG LEU A 47 3.875 -4.159 -6.668 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.137 -4.865 -9.013 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.444 -4.482 -8.624 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.427 -3.324 -9.552 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.979 -3.692 -7.866 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.342 -2.105 -8.358 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.631 -2.453 -6.637 1.00 0.00 H new ATOM 687 N PHE A 48 1.397 -5.106 -6.361 1.00 0.00 N ATOM 688 CA PHE A 48 1.419 -6.345 -5.592 1.00 0.00 C ATOM 689 C PHE A 48 2.202 -7.428 -6.328 1.00 0.00 C ATOM 690 O PHE A 48 2.297 -7.416 -7.555 1.00 0.00 O ATOM 691 CB PHE A 48 -0.007 -6.826 -5.319 1.00 0.00 C ATOM 692 CG PHE A 48 -0.852 -5.818 -4.594 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.511 -4.818 -5.290 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.988 -5.872 -3.216 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.288 -3.889 -4.624 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.764 -4.945 -2.545 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.416 -3.953 -3.251 1.00 0.00 C ATOM 0 H PHE A 48 1.255 -5.234 -7.363 1.00 0.00 H new ATOM 0 HA PHE A 48 1.915 -6.145 -4.642 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.485 -7.075 -6.266 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.034 -7.743 -4.732 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.417 -4.764 -6.364 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.482 -6.647 -2.660 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.795 -3.113 -5.178 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.860 -4.997 -1.471 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.025 -3.229 -2.730 1.00 0.00 H new ATOM 707 N CYS A 49 2.761 -8.365 -5.569 1.00 0.00 N ATOM 708 CA CYS A 49 3.537 -9.456 -6.147 1.00 0.00 C ATOM 709 C CYS A 49 2.624 -10.590 -6.602 1.00 0.00 C ATOM 710 O CYS A 49 3.052 -11.738 -6.718 1.00 0.00 O ATOM 711 CB CYS A 49 4.553 -9.981 -5.131 1.00 0.00 C ATOM 712 SG CYS A 49 3.804 -10.730 -3.649 1.00 0.00 S ATOM 0 H CYS A 49 2.691 -8.391 -4.552 1.00 0.00 H new ATOM 0 HA CYS A 49 4.069 -9.070 -7.016 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.188 -10.721 -5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.200 -9.160 -4.822 1.00 0.00 H new ATOM 0 HG CYS A 49 4.259 -10.136 -2.586 1.00 0.00 H new ATOM 717 N GLY A 50 1.362 -10.260 -6.860 1.00 0.00 N ATOM 718 CA GLY A 50 0.408 -11.262 -7.300 1.00 0.00 C ATOM 719 C GLY A 50 -0.133 -12.091 -6.152 1.00 0.00 C ATOM 720 O GLY A 50 -1.263 -12.579 -6.208 1.00 0.00 O ATOM 0 H GLY A 50 0.983 -9.317 -6.772 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.420 -10.771 -7.811 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.886 -11.920 -8.026 1.00 0.00 H new ATOM 724 N LEU A 51 0.674 -12.252 -5.110 1.00 0.00 N ATOM 725 CA LEU A 51 0.270 -13.030 -3.943 1.00 0.00 C ATOM 726 C LEU A 51 -0.757 -12.270 -3.110 1.00 0.00 C ATOM 727 O LEU A 51 -1.548 -12.870 -2.382 1.00 0.00 O ATOM 728 CB LEU A 51 1.490 -13.369 -3.085 1.00 0.00 C ATOM 729 CG LEU A 51 2.691 -13.958 -3.827 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.977 -13.681 -3.064 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.505 -15.453 -4.040 1.00 0.00 C ATOM 0 H LEU A 51 1.611 -11.855 -5.048 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.188 -13.955 -4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.813 -12.462 -2.574 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.182 -14.076 -2.315 1.00 0.00 H new ATOM 0 HG LEU A 51 2.762 -13.479 -4.804 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.821 -14.107 -3.606 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.116 -12.605 -2.964 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.917 -14.132 -2.074 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.369 -15.855 -4.569 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.408 -15.949 -3.074 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.605 -15.627 -4.629 1.00 0.00 H new ATOM 743 N HIS A 52 -0.740 -10.946 -3.225 1.00 0.00 N ATOM 744 CA HIS A 52 -1.673 -10.103 -2.484 1.00 0.00 C ATOM 745 C HIS A 52 -2.557 -9.304 -3.437 1.00 0.00 C ATOM 746 O HIS A 52 -3.460 -8.587 -3.006 1.00 0.00 O ATOM 747 CB HIS A 52 -0.910 -9.153 -1.560 1.00 0.00 C ATOM 748 CG HIS A 52 -0.090 -9.856 -0.522 1.00 0.00 C ATOM 749 ND1 HIS A 52 1.277 -10.009 -0.620 1.00 0.00 N ATOM 750 CD2 HIS A 52 -0.452 -10.448 0.640 1.00 0.00 C ATOM 751 CE1 HIS A 52 1.721 -10.666 0.436 1.00 0.00 C ATOM 752 NE2 HIS A 52 0.692 -10.944 1.217 1.00 0.00 N ATOM 0 H HIS A 52 -0.092 -10.434 -3.823 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.310 -10.750 -1.882 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.256 -8.522 -2.162 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.621 -8.493 -1.063 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.453 -10.518 1.039 1.00 0.00 H new ATOM 0 HE1 HIS A 52 2.750 -10.931 0.629 1.00 0.00 H new ATOM 0 HE2 HIS A 52 0.739 -11.445 2.104 1.00 0.00 H new ATOM 760 N ARG A 53 -2.291 -9.433 -4.732 1.00 0.00 N ATOM 761 CA ARG A 53 -3.062 -8.722 -5.745 1.00 0.00 C ATOM 762 C ARG A 53 -4.541 -8.683 -5.375 1.00 0.00 C ATOM 763 O ARG A 53 -5.177 -7.630 -5.425 1.00 0.00 O ATOM 764 CB ARG A 53 -2.884 -9.387 -7.111 1.00 0.00 C ATOM 765 CG ARG A 53 -3.440 -10.800 -7.178 1.00 0.00 C ATOM 766 CD ARG A 53 -3.027 -11.501 -8.462 1.00 0.00 C ATOM 767 NE ARG A 53 -3.849 -12.677 -8.733 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.672 -13.473 -9.782 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.705 -13.220 -10.654 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.462 -14.524 -9.960 1.00 0.00 N ATOM 0 H ARG A 53 -1.547 -10.023 -5.105 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.691 -7.698 -5.796 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.374 -8.777 -7.869 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.823 -9.411 -7.358 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.087 -11.372 -6.320 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.528 -10.768 -7.114 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.105 -10.804 -9.297 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.981 -11.799 -8.392 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.601 -12.900 -8.081 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.096 -12.413 -10.520 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.571 -13.832 -11.459 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.206 -14.722 -9.291 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.325 -15.134 -10.766 1.00 0.00 H new ATOM 784 N TYR A 54 -5.084 -9.838 -5.004 1.00 0.00 N ATOM 785 CA TYR A 54 -6.489 -9.937 -4.628 1.00 0.00 C ATOM 786 C TYR A 54 -6.890 -8.783 -3.714 1.00 0.00 C ATOM 787 O TYR A 54 -6.049 -8.187 -3.042 1.00 0.00 O ATOM 788 CB TYR A 54 -6.760 -11.272 -3.932 1.00 0.00 C ATOM 789 CG TYR A 54 -6.311 -12.473 -4.732 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.988 -12.896 -4.705 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.210 -13.187 -5.515 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.573 -13.993 -5.435 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.805 -14.286 -6.247 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.485 -14.685 -6.205 1.00 0.00 C ATOM 795 OH TYR A 54 -5.077 -15.779 -6.932 1.00 0.00 O ATOM 0 H TYR A 54 -4.572 -10.719 -4.956 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.087 -9.882 -5.537 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.253 -11.279 -2.967 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.828 -11.358 -3.732 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.271 -12.358 -4.103 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.244 -12.877 -5.552 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.540 -14.307 -5.403 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.518 -14.830 -6.849 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.842 -16.152 -7.418 1.00 0.00 H new ATOM 805 N SER A 55 -8.183 -8.475 -3.693 1.00 0.00 N ATOM 806 CA SER A 55 -8.698 -7.391 -2.865 1.00 0.00 C ATOM 807 C SER A 55 -8.889 -7.854 -1.423 1.00 0.00 C ATOM 808 O SER A 55 -8.714 -7.079 -0.483 1.00 0.00 O ATOM 809 CB SER A 55 -10.025 -6.877 -3.427 1.00 0.00 C ATOM 810 OG SER A 55 -10.858 -7.950 -3.831 1.00 0.00 O ATOM 0 H SER A 55 -8.893 -8.961 -4.240 1.00 0.00 H new ATOM 0 HA SER A 55 -7.969 -6.581 -2.876 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.536 -6.280 -2.672 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.834 -6.221 -4.276 1.00 0.00 H new ATOM 0 HG SER A 55 -10.947 -8.590 -3.094 1.00 0.00 H new ATOM 816 N ASP A 56 -9.250 -9.121 -1.258 1.00 0.00 N ATOM 817 CA ASP A 56 -9.464 -9.689 0.068 1.00 0.00 C ATOM 818 C ASP A 56 -8.170 -10.277 0.623 1.00 0.00 C ATOM 819 O ASP A 56 -8.190 -11.081 1.555 1.00 0.00 O ATOM 820 CB ASP A 56 -10.547 -10.767 0.016 1.00 0.00 C ATOM 821 CG ASP A 56 -11.734 -10.355 -0.833 1.00 0.00 C ATOM 822 OD1 ASP A 56 -11.674 -10.539 -2.066 1.00 0.00 O ATOM 823 OD2 ASP A 56 -12.723 -9.846 -0.263 1.00 0.00 O ATOM 0 H ASP A 56 -9.401 -9.775 -2.026 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.791 -8.888 0.730 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.121 -11.687 -0.383 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.887 -10.986 1.028 1.00 0.00 H new ATOM 828 N LYS A 57 -7.046 -9.871 0.043 1.00 0.00 N ATOM 829 CA LYS A 57 -5.741 -10.357 0.479 1.00 0.00 C ATOM 830 C LYS A 57 -4.948 -9.247 1.162 1.00 0.00 C ATOM 831 O LYS A 57 -4.301 -9.473 2.185 1.00 0.00 O ATOM 832 CB LYS A 57 -4.953 -10.902 -0.714 1.00 0.00 C ATOM 833 CG LYS A 57 -5.297 -12.339 -1.065 1.00 0.00 C ATOM 834 CD LYS A 57 -4.858 -13.300 0.027 1.00 0.00 C ATOM 835 CE LYS A 57 -5.132 -14.745 -0.360 1.00 0.00 C ATOM 836 NZ LYS A 57 -4.739 -15.692 0.721 1.00 0.00 N ATOM 0 H LYS A 57 -7.012 -9.207 -0.730 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.901 -11.160 1.198 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.141 -10.270 -1.582 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.887 -10.835 -0.496 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.372 -12.429 -1.220 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.816 -12.610 -2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.793 -13.170 0.221 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.382 -13.064 0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.192 -14.867 -0.582 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.585 -14.987 -1.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.941 -16.667 0.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.722 -15.594 0.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.279 -15.478 1.584 1.00 0.00 H new ATOM 850 N HIS A 58 -5.004 -8.048 0.591 1.00 0.00 N ATOM 851 CA HIS A 58 -4.292 -6.903 1.146 1.00 0.00 C ATOM 852 C HIS A 58 -5.271 -5.860 1.677 1.00 0.00 C ATOM 853 O HIS A 58 -4.915 -4.697 1.859 1.00 0.00 O ATOM 854 CB HIS A 58 -3.385 -6.276 0.087 1.00 0.00 C ATOM 855 CG HIS A 58 -4.135 -5.570 -1.001 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.176 -6.024 -2.303 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.876 -4.438 -0.975 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.909 -5.200 -3.030 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.346 -4.230 -2.248 1.00 0.00 N ATOM 0 H HIS A 58 -5.535 -7.844 -0.256 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.679 -7.256 1.975 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.711 -5.569 0.570 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.765 -7.055 -0.357 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.713 -6.864 -2.650 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.063 -3.814 -0.113 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.116 -5.302 -4.085 1.00 0.00 H new ATOM 867 N ASN A 59 -6.506 -6.285 1.922 1.00 0.00 N ATOM 868 CA ASN A 59 -7.537 -5.387 2.430 1.00 0.00 C ATOM 869 C ASN A 59 -7.713 -4.184 1.508 1.00 0.00 C ATOM 870 O ASN A 59 -7.687 -3.037 1.955 1.00 0.00 O ATOM 871 CB ASN A 59 -7.181 -4.916 3.841 1.00 0.00 C ATOM 872 CG ASN A 59 -6.900 -6.071 4.783 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.724 -6.972 4.941 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.732 -6.048 5.415 1.00 0.00 N ATOM 0 H ASN A 59 -6.817 -7.245 1.777 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.478 -5.936 2.464 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.306 -4.268 3.795 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -8.001 -4.318 4.239 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.487 -6.798 6.062 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -5.080 -5.281 5.253 1.00 0.00 H new ATOM 881 N CYS A 60 -7.893 -4.454 0.220 1.00 0.00 N ATOM 882 CA CYS A 60 -8.073 -3.395 -0.766 1.00 0.00 C ATOM 883 C CYS A 60 -9.207 -2.459 -0.357 1.00 0.00 C ATOM 884 O CYS A 60 -10.356 -2.870 -0.191 1.00 0.00 O ATOM 885 CB CYS A 60 -8.364 -3.995 -2.143 1.00 0.00 C ATOM 886 SG CYS A 60 -8.334 -2.784 -3.503 1.00 0.00 S ATOM 0 H CYS A 60 -7.918 -5.398 -0.166 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.149 -2.819 -0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.632 -4.775 -2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.343 -4.474 -2.119 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.520 -3.193 -4.431 1.00 0.00 H new ATOM 891 N PRO A 61 -8.878 -1.169 -0.190 1.00 0.00 N ATOM 892 CA PRO A 61 -9.854 -0.147 0.201 1.00 0.00 C ATOM 893 C PRO A 61 -10.857 0.151 -0.908 1.00 0.00 C ATOM 894 O PRO A 61 -12.008 0.496 -0.641 1.00 0.00 O ATOM 895 CB PRO A 61 -8.987 1.082 0.483 1.00 0.00 C ATOM 896 CG PRO A 61 -7.760 0.876 -0.337 1.00 0.00 C ATOM 897 CD PRO A 61 -7.528 -0.609 -0.370 1.00 0.00 C ATOM 0 HA PRO A 61 -10.457 -0.464 1.052 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.501 2.002 0.203 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.746 1.162 1.543 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.892 1.273 -1.344 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.907 1.395 0.100 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.084 -0.926 -1.314 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.852 -0.928 0.423 1.00 0.00 H new ATOM 905 N TYR A 62 -10.413 0.014 -2.153 1.00 0.00 N ATOM 906 CA TYR A 62 -11.271 0.271 -3.303 1.00 0.00 C ATOM 907 C TYR A 62 -12.640 -0.375 -3.116 1.00 0.00 C ATOM 908 O TYR A 62 -12.861 -1.125 -2.164 1.00 0.00 O ATOM 909 CB TYR A 62 -10.617 -0.254 -4.582 1.00 0.00 C ATOM 910 CG TYR A 62 -10.646 0.733 -5.727 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.175 2.030 -5.564 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.146 0.369 -6.971 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.201 2.935 -6.607 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.173 1.267 -8.020 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.700 2.549 -7.833 1.00 0.00 C ATOM 916 OH TYR A 62 -10.727 3.447 -8.875 1.00 0.00 O ATOM 0 H TYR A 62 -9.464 -0.274 -2.391 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.407 1.349 -3.389 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.582 -0.519 -4.368 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.123 -1.169 -4.889 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.782 2.336 -4.606 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.520 -0.633 -7.120 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.832 3.940 -6.463 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.562 0.967 -8.982 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.108 3.016 -9.669 1.00 0.00 H new ATOM 926 N ASP A 63 -13.557 -0.079 -4.031 1.00 0.00 N ATOM 927 CA ASP A 63 -14.905 -0.632 -3.969 1.00 0.00 C ATOM 928 C ASP A 63 -15.345 -1.145 -5.337 1.00 0.00 C ATOM 929 O ASP A 63 -16.433 -1.701 -5.482 1.00 0.00 O ATOM 930 CB ASP A 63 -15.890 0.424 -3.466 1.00 0.00 C ATOM 931 CG ASP A 63 -15.454 1.834 -3.814 1.00 0.00 C ATOM 932 OD1 ASP A 63 -15.799 2.307 -4.918 1.00 0.00 O ATOM 933 OD2 ASP A 63 -14.770 2.465 -2.982 1.00 0.00 O ATOM 0 H ASP A 63 -13.391 0.541 -4.824 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.896 -1.470 -3.272 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -16.873 0.234 -3.896 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -15.993 0.335 -2.385 1.00 0.00 H new