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 100:sc= 1.18 USER MOD Set 1.2: A 44 CYS SG : rot -84:sc= -0.92 USER MOD Set 1.3: A 46 ASN : amide:sc= -3.07 K(o=-16,f=-17) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -14.2! C(o=-16!,f=-23!) USER MOD Set 1.5: A 60 CYS SG : rot 126:sc= 0.604 USER MOD Set 2.1: A 28 CYS SG : rot 147:sc= 0.194! USER MOD Set 2.2: A 31 CYS SG : rot -59:sc= 1.12 USER MOD Set 2.3: A 49 CYS SG : rot -123:sc= -6.57! USER MOD Set 2.4: A 52 HIS : no HD1:sc= -1.38 K(o=-6.6,f=-6.1) USER MOD Single : A 30 MET CE :methyl 166:sc= -0.699 (180deg=-1.17) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 159:sc= -0.114 (180deg=-0.577) USER MOD Single : A 38 THR OG1 : rot -19:sc= 1.03 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.0134 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN : amide:sc= -1.76 K(o=-1.8,f=-0.025) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.432 -3.149 -6.059 1.00 0.00 N ATOM 360 CA ARG A 27 8.239 -4.052 -4.930 1.00 0.00 C ATOM 361 C ARG A 27 6.794 -4.011 -4.441 1.00 0.00 C ATOM 362 O ARG A 27 6.145 -2.965 -4.478 1.00 0.00 O ATOM 363 CB ARG A 27 9.187 -3.684 -3.787 1.00 0.00 C ATOM 364 CG ARG A 27 10.524 -4.404 -3.848 1.00 0.00 C ATOM 365 CD ARG A 27 11.301 -4.247 -2.551 1.00 0.00 C ATOM 366 NE ARG A 27 12.745 -4.250 -2.774 1.00 0.00 N ATOM 367 CZ ARG A 27 13.472 -5.357 -2.864 1.00 0.00 C ATOM 368 NH1 ARG A 27 12.894 -6.545 -2.751 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.781 -5.278 -3.068 1.00 0.00 N ATOM 0 HA ARG A 27 8.462 -5.065 -5.265 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.362 -2.608 -3.804 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.704 -3.913 -2.837 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.359 -5.463 -4.049 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.113 -4.010 -4.676 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.011 -3.315 -2.065 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.038 -5.057 -1.870 1.00 0.00 H new ATOM 0 HE ARG A 27 13.220 -3.352 -2.866 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.888 -6.610 -2.595 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.455 -7.394 -2.821 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.229 -4.366 -3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.339 -6.129 -3.137 1.00 0.00 H new ATOM 383 N CYS A 28 6.297 -5.155 -3.983 1.00 0.00 N ATOM 384 CA CYS A 28 4.930 -5.250 -3.486 1.00 0.00 C ATOM 385 C CYS A 28 4.627 -4.122 -2.505 1.00 0.00 C ATOM 386 O CYS A 28 5.517 -3.636 -1.806 1.00 0.00 O ATOM 387 CB CYS A 28 4.704 -6.604 -2.810 1.00 0.00 C ATOM 388 SG CYS A 28 2.957 -6.973 -2.451 1.00 0.00 S ATOM 0 H CYS A 28 6.821 -6.029 -3.946 1.00 0.00 H new ATOM 0 HA CYS A 28 4.254 -5.158 -4.336 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.106 -7.389 -3.450 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.269 -6.632 -1.878 1.00 0.00 H new ATOM 0 HG CYS A 28 2.753 -8.252 -2.559 1.00 0.00 H new ATOM 393 N PHE A 29 3.364 -3.710 -2.457 1.00 0.00 N ATOM 394 CA PHE A 29 2.943 -2.638 -1.562 1.00 0.00 C ATOM 395 C PHE A 29 2.312 -3.206 -0.294 1.00 0.00 C ATOM 396 O PHE A 29 1.816 -2.462 0.552 1.00 0.00 O ATOM 397 CB PHE A 29 1.950 -1.714 -2.270 1.00 0.00 C ATOM 398 CG PHE A 29 0.761 -1.353 -1.426 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.152 -2.322 -1.042 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.556 -0.045 -1.018 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.247 -1.993 -0.265 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.537 0.289 -0.241 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.440 -0.686 0.135 1.00 0.00 C ATOM 0 H PHE A 29 2.615 -4.102 -3.027 1.00 0.00 H new ATOM 0 HA PHE A 29 3.826 -2.064 -1.282 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.465 -0.801 -2.568 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.604 -2.197 -3.184 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.006 -3.346 -1.353 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.258 0.722 -1.310 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.951 -2.758 0.029 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.685 1.312 0.072 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.296 -0.426 0.741 1.00 0.00 H new ATOM 413 N MET A 30 2.335 -4.529 -0.170 1.00 0.00 N ATOM 414 CA MET A 30 1.766 -5.196 0.995 1.00 0.00 C ATOM 415 C MET A 30 2.840 -5.961 1.763 1.00 0.00 C ATOM 416 O MET A 30 2.937 -5.856 2.986 1.00 0.00 O ATOM 417 CB MET A 30 0.650 -6.152 0.567 1.00 0.00 C ATOM 418 CG MET A 30 0.377 -7.257 1.575 1.00 0.00 C ATOM 419 SD MET A 30 0.191 -6.634 3.256 1.00 0.00 S ATOM 420 CE MET A 30 -1.568 -6.859 3.508 1.00 0.00 C ATOM 0 H MET A 30 2.741 -5.160 -0.861 1.00 0.00 H new ATOM 0 HA MET A 30 1.349 -4.433 1.652 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.265 -5.582 0.409 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.915 -6.602 -0.390 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.529 -7.790 1.287 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.194 -7.978 1.547 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.800 -6.758 4.568 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.116 -6.105 2.943 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.861 -7.852 3.166 1.00 0.00 H new ATOM 430 N CYS A 31 3.644 -6.731 1.037 1.00 0.00 N ATOM 431 CA CYS A 31 4.710 -7.514 1.649 1.00 0.00 C ATOM 432 C CYS A 31 6.075 -6.900 1.351 1.00 0.00 C ATOM 433 O CYS A 31 7.062 -7.197 2.025 1.00 0.00 O ATOM 434 CB CYS A 31 4.667 -8.957 1.143 1.00 0.00 C ATOM 435 SG CYS A 31 4.973 -9.128 -0.644 1.00 0.00 S ATOM 0 H CYS A 31 3.577 -6.829 0.024 1.00 0.00 H new ATOM 0 HA CYS A 31 4.556 -7.510 2.728 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.409 -9.543 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.691 -9.383 1.376 1.00 0.00 H new ATOM 0 HG CYS A 31 4.078 -8.455 -1.304 1.00 0.00 H new ATOM 440 N ARG A 32 6.124 -6.042 0.337 1.00 0.00 N ATOM 441 CA ARG A 32 7.367 -5.387 -0.051 1.00 0.00 C ATOM 442 C ARG A 32 8.363 -6.399 -0.611 1.00 0.00 C ATOM 443 O ARG A 32 9.494 -6.502 -0.135 1.00 0.00 O ATOM 444 CB ARG A 32 7.981 -4.660 1.147 1.00 0.00 C ATOM 445 CG ARG A 32 7.022 -3.702 1.835 1.00 0.00 C ATOM 446 CD ARG A 32 6.579 -2.589 0.899 1.00 0.00 C ATOM 447 NE ARG A 32 6.294 -1.350 1.618 1.00 0.00 N ATOM 448 CZ ARG A 32 6.312 -0.150 1.049 1.00 0.00 C ATOM 449 NH1 ARG A 32 6.598 -0.027 -0.239 1.00 0.00 N ATOM 450 NH2 ARG A 32 6.041 0.931 1.770 1.00 0.00 N ATOM 0 H ARG A 32 5.317 -5.784 -0.231 1.00 0.00 H new ATOM 0 HA ARG A 32 7.137 -4.660 -0.830 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.326 -5.398 1.871 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.859 -4.106 0.814 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.149 -4.251 2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.504 -3.271 2.712 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.357 -2.407 0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.689 -2.905 0.355 1.00 0.00 H new ATOM 0 HE ARG A 32 6.069 -1.410 2.611 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.805 -0.855 -0.797 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.611 0.896 -0.673 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.819 0.840 2.761 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.055 1.852 1.333 1.00 0.00 H new ATOM 464 N LYS A 33 7.935 -7.144 -1.624 1.00 0.00 N ATOM 465 CA LYS A 33 8.788 -8.147 -2.250 1.00 0.00 C ATOM 466 C LYS A 33 9.117 -7.761 -3.688 1.00 0.00 C ATOM 467 O LYS A 33 8.285 -7.190 -4.395 1.00 0.00 O ATOM 468 CB LYS A 33 8.104 -9.516 -2.222 1.00 0.00 C ATOM 469 CG LYS A 33 8.808 -10.565 -3.066 1.00 0.00 C ATOM 470 CD LYS A 33 7.905 -11.755 -3.344 1.00 0.00 C ATOM 471 CE LYS A 33 8.589 -12.775 -4.242 1.00 0.00 C ATOM 472 NZ LYS A 33 7.923 -14.106 -4.176 1.00 0.00 N ATOM 0 H LYS A 33 7.002 -7.072 -2.029 1.00 0.00 H new ATOM 0 HA LYS A 33 9.719 -8.200 -1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.052 -9.866 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.078 -9.407 -2.574 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.127 -10.121 -4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.708 -10.902 -2.552 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.624 -12.228 -2.403 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.984 -11.412 -3.816 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.582 -12.416 -5.271 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.633 -12.876 -3.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.418 -14.773 -4.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.952 -14.461 -3.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.933 -14.014 -4.482 1.00 0.00 H new ATOM 486 N LYS A 34 10.334 -8.077 -4.117 1.00 0.00 N ATOM 487 CA LYS A 34 10.773 -7.765 -5.473 1.00 0.00 C ATOM 488 C LYS A 34 9.882 -8.451 -6.504 1.00 0.00 C ATOM 489 O LYS A 34 9.940 -9.669 -6.677 1.00 0.00 O ATOM 490 CB LYS A 34 12.227 -8.197 -5.672 1.00 0.00 C ATOM 491 CG LYS A 34 12.822 -7.740 -6.992 1.00 0.00 C ATOM 492 CD LYS A 34 13.218 -6.274 -6.948 1.00 0.00 C ATOM 493 CE LYS A 34 14.475 -6.061 -6.119 1.00 0.00 C ATOM 494 NZ LYS A 34 15.641 -6.797 -6.680 1.00 0.00 N ATOM 0 H LYS A 34 11.035 -8.549 -3.545 1.00 0.00 H new ATOM 0 HA LYS A 34 10.698 -6.687 -5.614 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.830 -7.801 -4.855 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.286 -9.284 -5.614 1.00 0.00 H new ATOM 0 HG2 LYS A 34 13.696 -8.347 -7.227 1.00 0.00 H new ATOM 0 HG3 LYS A 34 12.099 -7.899 -7.792 1.00 0.00 H new ATOM 0 HD2 LYS A 34 13.384 -5.910 -7.962 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.401 -5.688 -6.529 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.705 -4.996 -6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 34 14.295 -6.391 -5.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.522 -6.369 -6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.598 -7.793 -6.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.618 -6.744 -7.718 1.00 0.00 H new ATOM 508 N VAL A 35 9.060 -7.662 -7.188 1.00 0.00 N ATOM 509 CA VAL A 35 8.160 -8.193 -8.204 1.00 0.00 C ATOM 510 C VAL A 35 8.699 -7.933 -9.606 1.00 0.00 C ATOM 511 O VAL A 35 8.604 -8.787 -10.487 1.00 0.00 O ATOM 512 CB VAL A 35 6.753 -7.576 -8.085 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.233 -7.703 -6.662 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.771 -6.121 -8.527 1.00 0.00 C ATOM 0 H VAL A 35 8.999 -6.652 -7.057 1.00 0.00 H new ATOM 0 HA VAL A 35 8.093 -9.268 -8.037 1.00 0.00 H new ATOM 0 HB VAL A 35 6.078 -8.124 -8.743 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.238 -7.262 -6.597 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.181 -8.756 -6.386 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.906 -7.182 -5.981 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.769 -5.701 -8.437 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.459 -5.558 -7.897 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.098 -6.060 -9.565 1.00 0.00 H new ATOM 524 N GLY A 36 9.267 -6.747 -9.806 1.00 0.00 N ATOM 525 CA GLY A 36 9.814 -6.396 -11.104 1.00 0.00 C ATOM 526 C GLY A 36 8.818 -6.599 -12.228 1.00 0.00 C ATOM 527 O GLY A 36 7.933 -5.769 -12.441 1.00 0.00 O ATOM 0 H GLY A 36 9.358 -6.024 -9.093 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.134 -5.354 -11.090 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.701 -6.999 -11.296 1.00 0.00 H new ATOM 531 N LEU A 37 8.960 -7.705 -12.950 1.00 0.00 N ATOM 532 CA LEU A 37 8.066 -8.015 -14.060 1.00 0.00 C ATOM 533 C LEU A 37 6.807 -8.718 -13.564 1.00 0.00 C ATOM 534 O LEU A 37 5.728 -8.561 -14.137 1.00 0.00 O ATOM 535 CB LEU A 37 8.783 -8.891 -15.089 1.00 0.00 C ATOM 536 CG LEU A 37 9.815 -8.186 -15.969 1.00 0.00 C ATOM 537 CD1 LEU A 37 9.129 -7.243 -16.945 1.00 0.00 C ATOM 538 CD2 LEU A 37 10.820 -7.431 -15.111 1.00 0.00 C ATOM 0 H LEU A 37 9.686 -8.402 -12.786 1.00 0.00 H new ATOM 0 HA LEU A 37 7.774 -7.077 -14.532 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.281 -9.704 -14.560 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.032 -9.344 -15.736 1.00 0.00 H new ATOM 0 HG LEU A 37 10.352 -8.941 -16.543 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.879 -6.750 -17.563 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.450 -7.810 -17.582 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.566 -6.492 -16.391 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.547 -6.935 -15.754 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.298 -6.686 -14.511 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.335 -8.131 -14.453 1.00 0.00 H new ATOM 550 N THR A 38 6.950 -9.494 -12.495 1.00 0.00 N ATOM 551 CA THR A 38 5.825 -10.221 -11.921 1.00 0.00 C ATOM 552 C THR A 38 5.016 -9.332 -10.983 1.00 0.00 C ATOM 553 O THR A 38 4.508 -9.791 -9.962 1.00 0.00 O ATOM 554 CB THR A 38 6.296 -11.468 -11.148 1.00 0.00 C ATOM 555 OG1 THR A 38 7.174 -11.082 -10.085 1.00 0.00 O ATOM 556 CG2 THR A 38 7.010 -12.441 -12.075 1.00 0.00 C ATOM 0 H THR A 38 7.835 -9.635 -12.008 1.00 0.00 H new ATOM 0 HA THR A 38 5.195 -10.535 -12.753 1.00 0.00 H new ATOM 0 HB THR A 38 5.419 -11.964 -10.732 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.528 -10.185 -10.262 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.334 -13.313 -11.507 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.330 -12.755 -12.867 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.879 -11.952 -12.516 1.00 0.00 H new ATOM 564 N GLY A 39 4.901 -8.055 -11.338 1.00 0.00 N ATOM 565 CA GLY A 39 4.152 -7.122 -10.518 1.00 0.00 C ATOM 566 C GLY A 39 2.672 -7.121 -10.845 1.00 0.00 C ATOM 567 O GLY A 39 2.270 -7.511 -11.941 1.00 0.00 O ATOM 0 H GLY A 39 5.313 -7.651 -12.179 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.288 -7.376 -9.467 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.552 -6.118 -10.658 1.00 0.00 H new ATOM 571 N PHE A 40 1.857 -6.683 -9.890 1.00 0.00 N ATOM 572 CA PHE A 40 0.412 -6.635 -10.081 1.00 0.00 C ATOM 573 C PHE A 40 -0.141 -5.264 -9.705 1.00 0.00 C ATOM 574 O PHE A 40 -0.009 -4.820 -8.564 1.00 0.00 O ATOM 575 CB PHE A 40 -0.270 -7.720 -9.245 1.00 0.00 C ATOM 576 CG PHE A 40 -1.382 -8.424 -9.969 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.669 -7.910 -9.956 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.141 -9.599 -10.662 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.695 -8.556 -10.620 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.162 -10.249 -11.329 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.441 -9.726 -11.308 1.00 0.00 C ATOM 0 H PHE A 40 2.173 -6.357 -8.977 1.00 0.00 H new ATOM 0 HA PHE A 40 0.204 -6.814 -11.136 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.475 -8.454 -8.939 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.667 -7.270 -8.335 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.873 -6.994 -9.421 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.143 -10.012 -10.681 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.694 -8.146 -10.601 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.961 -11.164 -11.866 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.241 -10.232 -11.829 1.00 0.00 H new ATOM 591 N ASP A 41 -0.761 -4.597 -10.673 1.00 0.00 N ATOM 592 CA ASP A 41 -1.335 -3.276 -10.445 1.00 0.00 C ATOM 593 C ASP A 41 -2.808 -3.383 -10.062 1.00 0.00 C ATOM 594 O ASP A 41 -3.649 -3.751 -10.883 1.00 0.00 O ATOM 595 CB ASP A 41 -1.182 -2.407 -11.694 1.00 0.00 C ATOM 596 CG ASP A 41 0.270 -2.116 -12.022 1.00 0.00 C ATOM 597 OD1 ASP A 41 1.026 -1.753 -11.097 1.00 0.00 O ATOM 598 OD2 ASP A 41 0.649 -2.253 -13.203 1.00 0.00 O ATOM 0 H ASP A 41 -0.879 -4.950 -11.623 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.796 -2.810 -9.620 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.650 -2.908 -12.541 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.714 -1.467 -11.547 1.00 0.00 H new ATOM 603 N CYS A 42 -3.114 -3.059 -8.810 1.00 0.00 N ATOM 604 CA CYS A 42 -4.484 -3.120 -8.317 1.00 0.00 C ATOM 605 C CYS A 42 -5.259 -1.864 -8.707 1.00 0.00 C ATOM 606 O CYS A 42 -4.675 -0.876 -9.152 1.00 0.00 O ATOM 607 CB CYS A 42 -4.494 -3.287 -6.796 1.00 0.00 C ATOM 608 SG CYS A 42 -6.128 -3.700 -6.104 1.00 0.00 S ATOM 0 H CYS A 42 -2.431 -2.751 -8.118 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.970 -3.982 -8.774 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.787 -4.070 -6.523 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.140 -2.364 -6.337 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.191 -4.978 -5.873 1.00 0.00 H new ATOM 613 N ARG A 43 -6.576 -1.911 -8.537 1.00 0.00 N ATOM 614 CA ARG A 43 -7.431 -0.779 -8.872 1.00 0.00 C ATOM 615 C ARG A 43 -7.220 0.370 -7.890 1.00 0.00 C ATOM 616 O ARG A 43 -7.389 1.539 -8.239 1.00 0.00 O ATOM 617 CB ARG A 43 -8.900 -1.203 -8.869 1.00 0.00 C ATOM 618 CG ARG A 43 -9.192 -2.392 -9.769 1.00 0.00 C ATOM 619 CD ARG A 43 -9.290 -1.976 -11.229 1.00 0.00 C ATOM 620 NE ARG A 43 -9.912 -3.009 -12.052 1.00 0.00 N ATOM 621 CZ ARG A 43 -9.704 -3.131 -13.359 1.00 0.00 C ATOM 622 NH1 ARG A 43 -8.895 -2.289 -13.986 1.00 0.00 N ATOM 623 NH2 ARG A 43 -10.307 -4.098 -14.040 1.00 0.00 N ATOM 0 H ARG A 43 -7.074 -2.721 -8.169 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.162 -0.435 -9.871 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.197 -1.448 -7.849 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.514 -0.359 -9.185 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.406 -3.138 -9.654 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.125 -2.863 -9.460 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.868 -1.055 -11.305 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.293 -1.759 -11.612 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.540 -3.673 -11.599 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.430 -1.545 -13.465 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.737 -2.385 -14.989 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.930 -4.748 -13.560 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.147 -4.191 -15.043 1.00 0.00 H new ATOM 637 N CYS A 44 -6.851 0.030 -6.659 1.00 0.00 N ATOM 638 CA CYS A 44 -6.618 1.032 -5.626 1.00 0.00 C ATOM 639 C CYS A 44 -5.377 1.861 -5.942 1.00 0.00 C ATOM 640 O CYS A 44 -5.019 2.771 -5.195 1.00 0.00 O ATOM 641 CB CYS A 44 -6.462 0.359 -4.261 1.00 0.00 C ATOM 642 SG CYS A 44 -4.989 -0.704 -4.120 1.00 0.00 S ATOM 0 H CYS A 44 -6.707 -0.932 -6.353 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.480 1.698 -5.599 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.416 1.129 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.350 -0.240 -4.060 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.253 -1.879 -4.609 1.00 0.00 H new ATOM 647 N GLY A 45 -4.724 1.539 -7.055 1.00 0.00 N ATOM 648 CA GLY A 45 -3.531 2.263 -7.450 1.00 0.00 C ATOM 649 C GLY A 45 -2.308 1.840 -6.661 1.00 0.00 C ATOM 650 O GLY A 45 -1.546 2.681 -6.187 1.00 0.00 O ATOM 0 H GLY A 45 -5.000 0.790 -7.689 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.347 2.103 -8.512 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.696 3.332 -7.313 1.00 0.00 H new ATOM 654 N ASN A 46 -2.120 0.532 -6.519 1.00 0.00 N ATOM 655 CA ASN A 46 -0.982 -0.001 -5.780 1.00 0.00 C ATOM 656 C ASN A 46 -0.332 -1.154 -6.539 1.00 0.00 C ATOM 657 O ASN A 46 -0.867 -1.633 -7.540 1.00 0.00 O ATOM 658 CB ASN A 46 -1.424 -0.474 -4.393 1.00 0.00 C ATOM 659 CG ASN A 46 -1.409 0.644 -3.369 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.512 1.488 -3.368 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.405 0.656 -2.491 1.00 0.00 N ATOM 0 H ASN A 46 -2.741 -0.178 -6.906 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.248 0.797 -5.668 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.429 -0.890 -4.457 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.767 -1.277 -4.060 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.448 1.385 -1.779 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.127 -0.063 -2.529 1.00 0.00 H new ATOM 668 N LEU A 47 0.824 -1.596 -6.056 1.00 0.00 N ATOM 669 CA LEU A 47 1.548 -2.694 -6.688 1.00 0.00 C ATOM 670 C LEU A 47 1.608 -3.908 -5.767 1.00 0.00 C ATOM 671 O LEU A 47 1.846 -3.779 -4.566 1.00 0.00 O ATOM 672 CB LEU A 47 2.964 -2.250 -7.059 1.00 0.00 C ATOM 673 CG LEU A 47 3.936 -3.365 -7.448 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.506 -4.016 -8.753 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.353 -2.821 -7.562 1.00 0.00 C ATOM 0 H LEU A 47 1.280 -1.211 -5.229 1.00 0.00 H new ATOM 0 HA LEU A 47 1.013 -2.976 -7.595 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.897 -1.547 -7.890 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.386 -1.706 -6.214 1.00 0.00 H new ATOM 0 HG LEU A 47 3.921 -4.124 -6.666 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.209 -4.807 -9.014 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.509 -4.441 -8.636 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.491 -3.268 -9.545 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.031 -3.628 -7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.384 -2.043 -8.325 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.660 -2.402 -6.604 1.00 0.00 H new ATOM 687 N PHE A 48 1.392 -5.089 -6.338 1.00 0.00 N ATOM 688 CA PHE A 48 1.423 -6.327 -5.569 1.00 0.00 C ATOM 689 C PHE A 48 2.202 -7.409 -6.311 1.00 0.00 C ATOM 690 O PHE A 48 2.305 -7.385 -7.538 1.00 0.00 O ATOM 691 CB PHE A 48 -0.001 -6.811 -5.285 1.00 0.00 C ATOM 692 CG PHE A 48 -0.846 -5.800 -4.565 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.490 -4.792 -5.265 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.997 -5.857 -3.189 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.268 -3.860 -4.605 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.774 -4.928 -2.523 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.411 -3.928 -3.232 1.00 0.00 C ATOM 0 H PHE A 48 1.194 -5.214 -7.331 1.00 0.00 H new ATOM 0 HA PHE A 48 1.927 -6.126 -4.623 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.483 -7.070 -6.228 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.046 -7.723 -4.690 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.383 -4.734 -6.338 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.501 -6.637 -2.630 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.764 -3.079 -5.162 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.883 -4.984 -1.450 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.019 -3.201 -2.715 1.00 0.00 H new ATOM 707 N CYS A 49 2.750 -8.357 -5.557 1.00 0.00 N ATOM 708 CA CYS A 49 3.521 -9.448 -6.141 1.00 0.00 C ATOM 709 C CYS A 49 2.603 -10.574 -6.607 1.00 0.00 C ATOM 710 O CYS A 49 3.026 -11.723 -6.728 1.00 0.00 O ATOM 711 CB CYS A 49 4.532 -9.985 -5.127 1.00 0.00 C ATOM 712 SG CYS A 49 3.776 -10.718 -3.640 1.00 0.00 S ATOM 0 H CYS A 49 2.674 -8.391 -4.540 1.00 0.00 H new ATOM 0 HA CYS A 49 4.057 -9.059 -7.007 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.154 -10.736 -5.613 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.192 -9.173 -4.823 1.00 0.00 H new ATOM 0 HG CYS A 49 4.234 -10.120 -2.581 1.00 0.00 H new ATOM 717 N GLY A 50 1.344 -10.236 -6.866 1.00 0.00 N ATOM 718 CA GLY A 50 0.386 -11.229 -7.315 1.00 0.00 C ATOM 719 C GLY A 50 -0.158 -12.067 -6.175 1.00 0.00 C ATOM 720 O GLY A 50 -1.290 -12.550 -6.234 1.00 0.00 O ATOM 0 H GLY A 50 0.970 -9.292 -6.773 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.440 -10.730 -7.821 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.860 -11.882 -8.048 1.00 0.00 H new ATOM 724 N LEU A 51 0.649 -12.243 -5.135 1.00 0.00 N ATOM 725 CA LEU A 51 0.244 -13.031 -3.976 1.00 0.00 C ATOM 726 C LEU A 51 -0.779 -12.274 -3.134 1.00 0.00 C ATOM 727 O LEU A 51 -1.570 -12.877 -2.409 1.00 0.00 O ATOM 728 CB LEU A 51 1.463 -13.384 -3.122 1.00 0.00 C ATOM 729 CG LEU A 51 2.624 -14.056 -3.856 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.951 -13.672 -3.220 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.449 -15.568 -3.858 1.00 0.00 C ATOM 0 H LEU A 51 1.588 -11.851 -5.070 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.217 -13.950 -4.336 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.833 -12.470 -2.657 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.139 -14.043 -2.316 1.00 0.00 H new ATOM 0 HG LEU A 51 2.626 -13.709 -4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.766 -14.160 -3.755 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.079 -12.591 -3.271 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.960 -13.990 -2.178 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.284 -16.030 -4.384 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.421 -15.932 -2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.516 -15.826 -4.360 1.00 0.00 H new ATOM 743 N HIS A 52 -0.759 -10.949 -3.238 1.00 0.00 N ATOM 744 CA HIS A 52 -1.686 -10.109 -2.488 1.00 0.00 C ATOM 745 C HIS A 52 -2.586 -9.317 -3.431 1.00 0.00 C ATOM 746 O HIS A 52 -3.507 -8.628 -2.993 1.00 0.00 O ATOM 747 CB HIS A 52 -0.918 -9.153 -1.575 1.00 0.00 C ATOM 748 CG HIS A 52 -0.104 -9.849 -0.528 1.00 0.00 C ATOM 749 ND1 HIS A 52 1.263 -10.006 -0.619 1.00 0.00 N ATOM 750 CD2 HIS A 52 -0.471 -10.429 0.638 1.00 0.00 C ATOM 751 CE1 HIS A 52 1.701 -10.655 0.446 1.00 0.00 C ATOM 752 NE2 HIS A 52 0.669 -10.922 1.224 1.00 0.00 N ATOM 0 H HIS A 52 -0.111 -10.434 -3.834 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.312 -10.759 -1.876 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.259 -8.533 -2.183 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.626 -8.482 -1.087 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.474 -10.492 1.034 1.00 0.00 H new ATOM 0 HE1 HIS A 52 2.728 -10.921 0.645 1.00 0.00 H new ATOM 0 HE2 HIS A 52 0.711 -11.415 2.116 1.00 0.00 H new ATOM 760 N ARG A 53 -2.313 -9.421 -4.728 1.00 0.00 N ATOM 761 CA ARG A 53 -3.097 -8.713 -5.733 1.00 0.00 C ATOM 762 C ARG A 53 -4.574 -8.685 -5.350 1.00 0.00 C ATOM 763 O ARG A 53 -5.213 -7.632 -5.376 1.00 0.00 O ATOM 764 CB ARG A 53 -2.927 -9.373 -7.102 1.00 0.00 C ATOM 765 CG ARG A 53 -3.475 -10.790 -7.167 1.00 0.00 C ATOM 766 CD ARG A 53 -3.041 -11.496 -8.442 1.00 0.00 C ATOM 767 NE ARG A 53 -3.871 -12.663 -8.730 1.00 0.00 N ATOM 768 CZ ARG A 53 -5.127 -12.585 -9.155 1.00 0.00 C ATOM 769 NH1 ARG A 53 -5.695 -11.401 -9.341 1.00 0.00 N ATOM 770 NH2 ARG A 53 -5.818 -13.692 -9.396 1.00 0.00 N ATOM 0 H ARG A 53 -1.555 -9.989 -5.107 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.733 -7.687 -5.784 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.428 -8.764 -7.854 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.868 -9.390 -7.359 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.130 -11.355 -6.301 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.564 -10.763 -7.117 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.093 -10.799 -9.278 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.000 -11.805 -8.349 1.00 0.00 H new ATOM 0 HE ARG A 53 -3.464 -13.589 -8.597 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -5.167 -10.548 -9.158 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -6.660 -11.344 -9.667 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.385 -14.605 -9.255 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -6.782 -13.630 -9.722 1.00 0.00 H new ATOM 784 N TYR A 54 -5.109 -9.847 -4.995 1.00 0.00 N ATOM 785 CA TYR A 54 -6.511 -9.957 -4.609 1.00 0.00 C ATOM 786 C TYR A 54 -6.909 -8.820 -3.673 1.00 0.00 C ATOM 787 O TYR A 54 -6.075 -8.277 -2.948 1.00 0.00 O ATOM 788 CB TYR A 54 -6.772 -11.304 -3.934 1.00 0.00 C ATOM 789 CG TYR A 54 -6.309 -12.490 -4.749 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.983 -12.905 -4.717 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.197 -13.196 -5.551 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.556 -13.987 -5.461 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.778 -14.281 -6.298 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.457 -14.672 -6.250 1.00 0.00 C ATOM 795 OH TYR A 54 -5.035 -15.752 -6.991 1.00 0.00 O ATOM 0 H TYR A 54 -4.593 -10.727 -4.966 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.117 -9.888 -5.513 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.269 -11.320 -2.967 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.840 -11.402 -3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.275 -12.372 -4.100 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.233 -12.892 -5.592 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.522 -14.296 -5.425 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.482 -14.819 -6.916 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.793 -16.122 -7.490 1.00 0.00 H new ATOM 805 N SER A 55 -8.190 -8.466 -3.693 1.00 0.00 N ATOM 806 CA SER A 55 -8.700 -7.392 -2.849 1.00 0.00 C ATOM 807 C SER A 55 -8.903 -7.877 -1.416 1.00 0.00 C ATOM 808 O SER A 55 -8.767 -7.109 -0.464 1.00 0.00 O ATOM 809 CB SER A 55 -10.019 -6.857 -3.409 1.00 0.00 C ATOM 810 OG SER A 55 -10.878 -7.917 -3.792 1.00 0.00 O ATOM 0 H SER A 55 -8.894 -8.908 -4.285 1.00 0.00 H new ATOM 0 HA SER A 55 -7.964 -6.588 -2.842 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.512 -6.238 -2.659 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.820 -6.217 -4.269 1.00 0.00 H new ATOM 0 HG SER A 55 -11.715 -7.549 -4.145 1.00 0.00 H new ATOM 816 N ASP A 56 -9.228 -9.157 -1.272 1.00 0.00 N ATOM 817 CA ASP A 56 -9.448 -9.746 0.043 1.00 0.00 C ATOM 818 C ASP A 56 -8.155 -10.333 0.600 1.00 0.00 C ATOM 819 O ASP A 56 -8.177 -11.170 1.502 1.00 0.00 O ATOM 820 CB ASP A 56 -10.523 -10.832 -0.034 1.00 0.00 C ATOM 821 CG ASP A 56 -11.822 -10.319 -0.624 1.00 0.00 C ATOM 822 OD1 ASP A 56 -12.223 -9.186 -0.282 1.00 0.00 O ATOM 823 OD2 ASP A 56 -12.437 -11.050 -1.428 1.00 0.00 O ATOM 0 H ASP A 56 -9.345 -9.806 -2.050 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.786 -8.957 0.714 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.155 -11.661 -0.638 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.711 -11.225 0.965 1.00 0.00 H new ATOM 828 N LYS A 57 -7.027 -9.889 0.054 1.00 0.00 N ATOM 829 CA LYS A 57 -5.723 -10.369 0.495 1.00 0.00 C ATOM 830 C LYS A 57 -4.938 -9.257 1.182 1.00 0.00 C ATOM 831 O LYS A 57 -4.289 -9.481 2.204 1.00 0.00 O ATOM 832 CB LYS A 57 -4.927 -10.910 -0.695 1.00 0.00 C ATOM 833 CG LYS A 57 -5.282 -12.340 -1.065 1.00 0.00 C ATOM 834 CD LYS A 57 -4.811 -13.323 -0.006 1.00 0.00 C ATOM 835 CE LYS A 57 -5.347 -14.722 -0.267 1.00 0.00 C ATOM 836 NZ LYS A 57 -4.988 -15.667 0.827 1.00 0.00 N ATOM 0 H LYS A 57 -6.990 -9.197 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.883 -11.173 1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.098 -10.267 -1.558 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.863 -10.857 -0.464 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.361 -12.427 -1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.829 -12.592 -2.024 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.721 -13.347 0.011 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.138 -12.985 0.977 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.431 -14.682 -0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.950 -15.093 -1.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.372 -16.609 0.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.953 -15.725 0.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.389 -15.327 1.725 1.00 0.00 H new ATOM 850 N HIS A 58 -5.002 -8.056 0.615 1.00 0.00 N ATOM 851 CA HIS A 58 -4.298 -6.908 1.175 1.00 0.00 C ATOM 852 C HIS A 58 -5.284 -5.869 1.700 1.00 0.00 C ATOM 853 O HIS A 58 -4.933 -4.705 1.887 1.00 0.00 O ATOM 854 CB HIS A 58 -3.388 -6.277 0.121 1.00 0.00 C ATOM 855 CG HIS A 58 -4.133 -5.569 -0.968 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.174 -6.021 -2.270 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.871 -4.434 -0.942 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.904 -5.195 -2.998 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.339 -4.224 -2.216 1.00 0.00 N ATOM 0 H HIS A 58 -5.534 -7.853 -0.231 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.688 -7.258 2.008 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.716 -5.571 0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.766 -7.055 -0.322 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.713 -6.862 -2.617 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.057 -3.810 -0.080 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.110 -5.297 -4.053 1.00 0.00 H new ATOM 867 N ASN A 59 -6.520 -6.298 1.933 1.00 0.00 N ATOM 868 CA ASN A 59 -7.558 -5.404 2.435 1.00 0.00 C ATOM 869 C ASN A 59 -7.734 -4.203 1.511 1.00 0.00 C ATOM 870 O ASN A 59 -7.732 -3.056 1.959 1.00 0.00 O ATOM 871 CB ASN A 59 -7.212 -4.929 3.848 1.00 0.00 C ATOM 872 CG ASN A 59 -6.907 -6.081 4.786 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.739 -6.461 5.611 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.710 -6.642 4.666 1.00 0.00 N ATOM 0 H ASN A 59 -6.828 -7.259 1.782 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.497 -5.958 2.465 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.351 -4.262 3.804 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -8.044 -4.349 4.247 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.449 -7.420 5.271 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -5.052 -6.295 3.968 1.00 0.00 H new ATOM 881 N CYS A 60 -7.887 -4.474 0.219 1.00 0.00 N ATOM 882 CA CYS A 60 -8.065 -3.417 -0.768 1.00 0.00 C ATOM 883 C CYS A 60 -9.219 -2.498 -0.379 1.00 0.00 C ATOM 884 O CYS A 60 -10.364 -2.926 -0.230 1.00 0.00 O ATOM 885 CB CYS A 60 -8.323 -4.020 -2.151 1.00 0.00 C ATOM 886 SG CYS A 60 -8.287 -2.808 -3.510 1.00 0.00 S ATOM 0 H CYS A 60 -7.891 -5.418 -0.168 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.149 -2.827 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.576 -4.789 -2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.295 -4.514 -2.145 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.446 -3.201 -4.420 1.00 0.00 H new ATOM 891 N PRO A 61 -8.913 -1.203 -0.211 1.00 0.00 N ATOM 892 CA PRO A 61 -9.910 -0.195 0.162 1.00 0.00 C ATOM 893 C PRO A 61 -10.901 0.084 -0.963 1.00 0.00 C ATOM 894 O PRO A 61 -12.068 0.388 -0.715 1.00 0.00 O ATOM 895 CB PRO A 61 -9.067 1.048 0.453 1.00 0.00 C ATOM 896 CG PRO A 61 -7.825 0.859 -0.347 1.00 0.00 C ATOM 897 CD PRO A 61 -7.569 -0.622 -0.372 1.00 0.00 C ATOM 0 HA PRO A 61 -10.521 -0.519 1.005 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.591 1.959 0.162 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.844 1.135 1.516 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.948 1.251 -1.357 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.987 1.392 0.102 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.106 -0.934 -1.308 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.900 -0.928 0.432 1.00 0.00 H new ATOM 905 N TYR A 62 -10.428 -0.020 -2.200 1.00 0.00 N ATOM 906 CA TYR A 62 -11.272 0.223 -3.364 1.00 0.00 C ATOM 907 C TYR A 62 -12.623 -0.468 -3.212 1.00 0.00 C ATOM 908 O TYR A 62 -12.816 -1.289 -2.314 1.00 0.00 O ATOM 909 CB TYR A 62 -10.577 -0.266 -4.636 1.00 0.00 C ATOM 910 CG TYR A 62 -10.616 0.734 -5.770 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.202 2.046 -5.579 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.067 0.366 -7.031 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.236 2.963 -6.612 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.104 1.276 -8.070 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.688 2.573 -7.855 1.00 0.00 C ATOM 916 OH TYR A 62 -10.724 3.483 -8.887 1.00 0.00 O ATOM 0 H TYR A 62 -9.465 -0.271 -2.423 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.440 1.297 -3.440 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.538 -0.500 -4.405 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.048 -1.193 -4.964 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.848 2.355 -4.607 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.394 -0.649 -7.202 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.910 3.979 -6.447 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.457 0.973 -9.045 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.067 3.048 -9.695 1.00 0.00 H new ATOM 926 N ASP A 63 -13.556 -0.132 -4.096 1.00 0.00 N ATOM 927 CA ASP A 63 -14.889 -0.721 -4.062 1.00 0.00 C ATOM 928 C ASP A 63 -15.338 -1.130 -5.462 1.00 0.00 C ATOM 929 O ASP A 63 -16.475 -1.559 -5.660 1.00 0.00 O ATOM 930 CB ASP A 63 -15.891 0.266 -3.460 1.00 0.00 C ATOM 931 CG ASP A 63 -16.045 0.093 -1.962 1.00 0.00 C ATOM 932 OD1 ASP A 63 -15.052 -0.280 -1.302 1.00 0.00 O ATOM 933 OD2 ASP A 63 -17.157 0.331 -1.449 1.00 0.00 O ATOM 0 H ASP A 63 -13.413 0.545 -4.845 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.849 -1.613 -3.437 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -15.567 1.284 -3.674 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -16.861 0.133 -3.940 1.00 0.00 H new