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= 1.14 USER MOD Set 1.2: A 44 CYS SG : rot -84:sc= -1.09 USER MOD Set 1.3: A 46 ASN : amide:sc= -5.49! C(o=-19!,f=-20!) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -14.2! C(o=-19!,f=-26!) USER MOD Set 1.5: A 60 CYS SG : rot 127:sc= 0.363 USER MOD Set 2.1: A 28 CYS SG : rot 148:sc= 0.217! USER MOD Set 2.2: A 31 CYS SG : rot -58:sc= 0.839 USER MOD Set 2.3: A 49 CYS SG : rot -125:sc= -1.24 USER MOD Set 2.4: A 52 HIS : no HD1:sc= -0.75 X(o=0.054,f=2.7e-05) USER MOD Set 2.5: A 57 LYS NZ :NH3+ -121:sc= 0.987 (180deg=-1.14) USER MOD Single : A 30 MET CE :methyl 164:sc= -0.0527 (180deg=-0.385) USER MOD Single : A 33 LYS NZ :NH3+ -161:sc= -0.0162 (180deg=-0.164) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 10:sc= 1.1 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.00485 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 8.277 -3.046 -6.237 1.00 0.00 N ATOM 360 CA ARG A 27 8.164 -3.885 -5.050 1.00 0.00 C ATOM 361 C ARG A 27 6.731 -3.895 -4.527 1.00 0.00 C ATOM 362 O ARG A 27 6.042 -2.875 -4.551 1.00 0.00 O ATOM 363 CB ARG A 27 9.114 -3.390 -3.957 1.00 0.00 C ATOM 364 CG ARG A 27 10.492 -4.029 -4.013 1.00 0.00 C ATOM 365 CD ARG A 27 11.235 -3.866 -2.696 1.00 0.00 C ATOM 366 NE ARG A 27 12.680 -3.787 -2.890 1.00 0.00 N ATOM 367 CZ ARG A 27 13.536 -3.486 -1.919 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.094 -3.237 -0.695 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.837 -3.434 -2.174 1.00 0.00 N ATOM 0 HA ARG A 27 8.439 -4.903 -5.327 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.220 -2.309 -4.042 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.669 -3.591 -2.982 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.394 -5.089 -4.248 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.072 -3.577 -4.818 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.887 -2.964 -2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.002 -4.706 -2.042 1.00 0.00 H new ATOM 0 HE ARG A 27 13.053 -3.973 -3.821 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.094 -3.276 -0.496 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.753 -3.006 0.048 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.180 -3.625 -3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.494 -3.203 -1.429 1.00 0.00 H new ATOM 383 N CYS A 28 6.288 -5.055 -4.054 1.00 0.00 N ATOM 384 CA CYS A 28 4.937 -5.201 -3.525 1.00 0.00 C ATOM 385 C CYS A 28 4.609 -4.071 -2.553 1.00 0.00 C ATOM 386 O CYS A 28 5.496 -3.525 -1.897 1.00 0.00 O ATOM 387 CB CYS A 28 4.783 -6.552 -2.825 1.00 0.00 C ATOM 388 SG CYS A 28 3.059 -7.000 -2.443 1.00 0.00 S ATOM 0 H CYS A 28 6.846 -5.909 -4.026 1.00 0.00 H new ATOM 0 HA CYS A 28 4.239 -5.152 -4.361 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.217 -7.328 -3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.357 -6.536 -1.898 1.00 0.00 H new ATOM 0 HG CYS A 28 2.922 -8.291 -2.508 1.00 0.00 H new ATOM 393 N PHE A 29 3.329 -3.727 -2.465 1.00 0.00 N ATOM 394 CA PHE A 29 2.883 -2.662 -1.574 1.00 0.00 C ATOM 395 C PHE A 29 2.286 -3.239 -0.293 1.00 0.00 C ATOM 396 O PHE A 29 1.811 -2.502 0.570 1.00 0.00 O ATOM 397 CB PHE A 29 1.851 -1.778 -2.277 1.00 0.00 C ATOM 398 CG PHE A 29 0.674 -1.426 -1.412 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.223 -2.402 -1.011 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.465 -0.119 -1.002 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.307 -2.082 -0.215 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.616 0.207 -0.206 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.504 -0.776 0.187 1.00 0.00 C ATOM 0 H PHE A 29 2.582 -4.170 -3.000 1.00 0.00 H new ATOM 0 HA PHE A 29 3.750 -2.057 -1.310 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.336 -0.860 -2.608 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.495 -2.290 -3.171 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.074 -3.425 -1.324 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.155 0.653 -1.308 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.999 -2.853 0.092 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.767 1.229 0.109 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.351 -0.523 0.808 1.00 0.00 H new ATOM 413 N MET A 30 2.315 -4.563 -0.179 1.00 0.00 N ATOM 414 CA MET A 30 1.778 -5.240 0.996 1.00 0.00 C ATOM 415 C MET A 30 2.884 -5.957 1.764 1.00 0.00 C ATOM 416 O MET A 30 2.980 -5.842 2.986 1.00 0.00 O ATOM 417 CB MET A 30 0.695 -6.240 0.585 1.00 0.00 C ATOM 418 CG MET A 30 0.424 -7.307 1.633 1.00 0.00 C ATOM 419 SD MET A 30 0.251 -6.623 3.292 1.00 0.00 S ATOM 420 CE MET A 30 -1.497 -6.883 3.585 1.00 0.00 C ATOM 0 H MET A 30 2.704 -5.188 -0.885 1.00 0.00 H new ATOM 0 HA MET A 30 1.337 -4.486 1.648 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.229 -5.699 0.382 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.993 -6.724 -0.345 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.486 -7.846 1.370 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.238 -8.032 1.626 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.707 -6.781 4.650 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.073 -6.143 3.029 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.776 -7.883 3.254 1.00 0.00 H new ATOM 430 N CYS A 31 3.717 -6.697 1.039 1.00 0.00 N ATOM 431 CA CYS A 31 4.816 -7.434 1.651 1.00 0.00 C ATOM 432 C CYS A 31 6.154 -6.764 1.350 1.00 0.00 C ATOM 433 O CYS A 31 7.152 -7.019 2.024 1.00 0.00 O ATOM 434 CB CYS A 31 4.831 -8.879 1.149 1.00 0.00 C ATOM 435 SG CYS A 31 5.160 -9.042 -0.635 1.00 0.00 S ATOM 0 H CYS A 31 3.651 -6.802 0.027 1.00 0.00 H new ATOM 0 HA CYS A 31 4.665 -7.434 2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.589 -9.436 1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.870 -9.341 1.374 1.00 0.00 H new ATOM 0 HG CYS A 31 4.262 -8.381 -1.304 1.00 0.00 H new ATOM 440 N ARG A 32 6.165 -5.908 0.334 1.00 0.00 N ATOM 441 CA ARG A 32 7.380 -5.203 -0.057 1.00 0.00 C ATOM 442 C ARG A 32 8.429 -6.178 -0.583 1.00 0.00 C ATOM 443 O ARG A 32 9.558 -6.214 -0.094 1.00 0.00 O ATOM 444 CB ARG A 32 7.945 -4.420 1.130 1.00 0.00 C ATOM 445 CG ARG A 32 6.999 -3.357 1.664 1.00 0.00 C ATOM 446 CD ARG A 32 6.060 -3.925 2.717 1.00 0.00 C ATOM 447 NE ARG A 32 5.604 -2.902 3.654 1.00 0.00 N ATOM 448 CZ ARG A 32 6.292 -2.530 4.728 1.00 0.00 C ATOM 449 NH1 ARG A 32 7.460 -3.095 4.999 1.00 0.00 N ATOM 450 NH2 ARG A 32 5.811 -1.591 5.533 1.00 0.00 N ATOM 0 H ARG A 32 5.347 -5.686 -0.233 1.00 0.00 H new ATOM 0 HA ARG A 32 7.125 -4.506 -0.855 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.185 -5.117 1.933 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.879 -3.945 0.830 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.576 -2.538 2.093 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.417 -2.941 0.842 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.198 -4.378 2.227 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.568 -4.718 3.266 1.00 0.00 H new ATOM 0 HE ARG A 32 4.708 -2.448 3.474 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.833 -3.817 4.382 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.986 -2.808 5.824 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.912 -1.154 5.327 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.340 -1.306 6.357 1.00 0.00 H new ATOM 464 N LYS A 33 8.048 -6.967 -1.582 1.00 0.00 N ATOM 465 CA LYS A 33 8.954 -7.942 -2.175 1.00 0.00 C ATOM 466 C LYS A 33 9.225 -7.612 -3.640 1.00 0.00 C ATOM 467 O LYS A 33 8.324 -7.200 -4.371 1.00 0.00 O ATOM 468 CB LYS A 33 8.369 -9.351 -2.059 1.00 0.00 C ATOM 469 CG LYS A 33 9.186 -10.411 -2.776 1.00 0.00 C ATOM 470 CD LYS A 33 8.592 -11.797 -2.586 1.00 0.00 C ATOM 471 CE LYS A 33 8.901 -12.703 -3.768 1.00 0.00 C ATOM 472 NZ LYS A 33 8.121 -12.322 -4.978 1.00 0.00 N ATOM 0 H LYS A 33 7.117 -6.950 -1.998 1.00 0.00 H new ATOM 0 HA LYS A 33 9.897 -7.901 -1.630 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.290 -9.617 -1.005 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.357 -9.349 -2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.233 -10.177 -3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.209 -10.398 -2.401 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.987 -12.241 -1.673 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.512 -11.717 -2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.966 -12.656 -3.993 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.677 -13.736 -3.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.102 -13.120 -5.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.148 -12.079 -4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.567 -11.501 -5.434 1.00 0.00 H new ATOM 486 N LYS A 34 10.470 -7.798 -4.063 1.00 0.00 N ATOM 487 CA LYS A 34 10.860 -7.523 -5.441 1.00 0.00 C ATOM 488 C LYS A 34 9.990 -8.308 -6.419 1.00 0.00 C ATOM 489 O LYS A 34 10.128 -9.524 -6.549 1.00 0.00 O ATOM 490 CB LYS A 34 12.333 -7.876 -5.657 1.00 0.00 C ATOM 491 CG LYS A 34 12.772 -7.793 -7.108 1.00 0.00 C ATOM 492 CD LYS A 34 13.179 -6.380 -7.489 1.00 0.00 C ATOM 493 CE LYS A 34 14.596 -6.066 -7.034 1.00 0.00 C ATOM 494 NZ LYS A 34 14.876 -4.604 -7.059 1.00 0.00 N ATOM 0 H LYS A 34 11.228 -8.138 -3.471 1.00 0.00 H new ATOM 0 HA LYS A 34 10.717 -6.459 -5.627 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.950 -7.204 -5.061 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.514 -8.886 -5.289 1.00 0.00 H new ATOM 0 HG2 LYS A 34 13.609 -8.471 -7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 34 11.959 -8.125 -7.754 1.00 0.00 H new ATOM 0 HD2 LYS A 34 13.108 -6.259 -8.570 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.486 -5.668 -7.042 1.00 0.00 H new ATOM 0 HE2 LYS A 34 14.746 -6.447 -6.024 1.00 0.00 H new ATOM 0 HE3 LYS A 34 15.307 -6.583 -7.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 15.851 -4.432 -6.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 14.758 -4.244 -8.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.214 -4.113 -6.425 1.00 0.00 H new ATOM 508 N VAL A 35 9.096 -7.603 -7.106 1.00 0.00 N ATOM 509 CA VAL A 35 8.206 -8.234 -8.073 1.00 0.00 C ATOM 510 C VAL A 35 8.727 -8.056 -9.495 1.00 0.00 C ATOM 511 O VAL A 35 8.625 -8.961 -10.323 1.00 0.00 O ATOM 512 CB VAL A 35 6.781 -7.657 -7.984 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.235 -7.799 -6.572 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.767 -6.201 -8.426 1.00 0.00 C ATOM 0 H VAL A 35 8.969 -6.595 -7.011 1.00 0.00 H new ATOM 0 HA VAL A 35 8.175 -9.296 -7.830 1.00 0.00 H new ATOM 0 HB VAL A 35 6.136 -8.223 -8.656 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.227 -7.386 -6.528 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.207 -8.853 -6.297 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.879 -7.260 -5.877 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.752 -5.809 -8.357 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.425 -5.619 -7.781 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.113 -6.130 -9.457 1.00 0.00 H new ATOM 524 N GLY A 36 9.286 -6.882 -9.773 1.00 0.00 N ATOM 525 CA GLY A 36 9.814 -6.606 -11.096 1.00 0.00 C ATOM 526 C GLY A 36 8.788 -6.829 -12.189 1.00 0.00 C ATOM 527 O GLY A 36 7.824 -6.072 -12.310 1.00 0.00 O ATOM 0 H GLY A 36 9.383 -6.117 -9.105 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.164 -5.575 -11.136 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.679 -7.244 -11.279 1.00 0.00 H new ATOM 531 N LEU A 37 8.994 -7.870 -12.988 1.00 0.00 N ATOM 532 CA LEU A 37 8.079 -8.191 -14.078 1.00 0.00 C ATOM 533 C LEU A 37 6.845 -8.920 -13.557 1.00 0.00 C ATOM 534 O LEU A 37 5.764 -8.829 -14.139 1.00 0.00 O ATOM 535 CB LEU A 37 8.787 -9.048 -15.128 1.00 0.00 C ATOM 536 CG LEU A 37 9.782 -8.318 -16.032 1.00 0.00 C ATOM 537 CD1 LEU A 37 10.901 -9.255 -16.460 1.00 0.00 C ATOM 538 CD2 LEU A 37 9.072 -7.741 -17.248 1.00 0.00 C ATOM 0 H LEU A 37 9.787 -8.506 -12.902 1.00 0.00 H new ATOM 0 HA LEU A 37 7.758 -7.256 -14.537 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.315 -9.852 -14.615 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.030 -9.515 -15.758 1.00 0.00 H new ATOM 0 HG LEU A 37 10.221 -7.495 -15.468 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.599 -8.718 -17.102 1.00 0.00 H new ATOM 0 HD12 LEU A 37 11.427 -9.620 -15.578 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.480 -10.099 -17.007 1.00 0.00 H new ATOM 0 HD21 LEU A 37 9.795 -7.225 -17.880 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.605 -8.548 -17.814 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.307 -7.036 -16.922 1.00 0.00 H new ATOM 550 N THR A 38 7.013 -9.643 -12.454 1.00 0.00 N ATOM 551 CA THR A 38 5.914 -10.388 -11.853 1.00 0.00 C ATOM 552 C THR A 38 5.100 -9.505 -10.914 1.00 0.00 C ATOM 553 O THR A 38 4.586 -9.970 -9.898 1.00 0.00 O ATOM 554 CB THR A 38 6.425 -11.613 -11.073 1.00 0.00 C ATOM 555 OG1 THR A 38 7.479 -11.224 -10.185 1.00 0.00 O ATOM 556 CG2 THR A 38 6.927 -12.689 -12.024 1.00 0.00 C ATOM 0 H THR A 38 7.901 -9.728 -11.959 1.00 0.00 H new ATOM 0 HA THR A 38 5.278 -10.727 -12.671 1.00 0.00 H new ATOM 0 HB THR A 38 5.595 -12.020 -10.495 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.531 -10.246 -10.148 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.283 -13.545 -11.450 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.114 -13.004 -12.679 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.744 -12.291 -12.626 1.00 0.00 H new ATOM 564 N GLY A 39 4.987 -8.226 -11.261 1.00 0.00 N ATOM 565 CA GLY A 39 4.234 -7.298 -10.438 1.00 0.00 C ATOM 566 C GLY A 39 2.753 -7.305 -10.762 1.00 0.00 C ATOM 567 O GLY A 39 2.334 -7.877 -11.768 1.00 0.00 O ATOM 0 H GLY A 39 5.404 -7.817 -12.097 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.374 -7.553 -9.388 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.628 -6.291 -10.577 1.00 0.00 H new ATOM 571 N PHE A 40 1.959 -6.669 -9.908 1.00 0.00 N ATOM 572 CA PHE A 40 0.516 -6.606 -10.108 1.00 0.00 C ATOM 573 C PHE A 40 -0.029 -5.236 -9.714 1.00 0.00 C ATOM 574 O PHE A 40 0.177 -4.773 -8.592 1.00 0.00 O ATOM 575 CB PHE A 40 -0.181 -7.698 -9.292 1.00 0.00 C ATOM 576 CG PHE A 40 -1.317 -8.357 -10.021 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.597 -7.831 -9.957 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.104 -9.503 -10.770 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.644 -8.437 -10.626 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.147 -10.113 -11.442 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.418 -9.578 -11.371 1.00 0.00 C ATOM 0 H PHE A 40 2.290 -6.190 -9.071 1.00 0.00 H new ATOM 0 HA PHE A 40 0.314 -6.767 -11.167 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.551 -8.456 -9.015 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.557 -7.264 -8.366 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.779 -6.938 -9.378 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.112 -9.925 -10.830 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.638 -8.019 -10.566 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.968 -11.007 -12.022 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.234 -10.051 -11.897 1.00 0.00 H new ATOM 591 N ASP A 41 -0.724 -4.593 -10.646 1.00 0.00 N ATOM 592 CA ASP A 41 -1.299 -3.276 -10.398 1.00 0.00 C ATOM 593 C ASP A 41 -2.777 -3.388 -10.037 1.00 0.00 C ATOM 594 O ASP A 41 -3.599 -3.795 -10.859 1.00 0.00 O ATOM 595 CB ASP A 41 -1.127 -2.381 -11.627 1.00 0.00 C ATOM 596 CG ASP A 41 0.321 -2.265 -12.060 1.00 0.00 C ATOM 597 OD1 ASP A 41 1.159 -1.861 -11.228 1.00 0.00 O ATOM 598 OD2 ASP A 41 0.615 -2.579 -13.232 1.00 0.00 O ATOM 0 H ASP A 41 -0.903 -4.962 -11.580 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.771 -2.828 -9.556 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.718 -2.782 -12.450 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.518 -1.388 -11.407 1.00 0.00 H new ATOM 603 N CYS A 42 -3.109 -3.025 -8.803 1.00 0.00 N ATOM 604 CA CYS A 42 -4.487 -3.085 -8.331 1.00 0.00 C ATOM 605 C CYS A 42 -5.246 -1.816 -8.707 1.00 0.00 C ATOM 606 O CYS A 42 -4.648 -0.817 -9.106 1.00 0.00 O ATOM 607 CB CYS A 42 -4.521 -3.283 -6.815 1.00 0.00 C ATOM 608 SG CYS A 42 -6.171 -3.685 -6.154 1.00 0.00 S ATOM 0 H CYS A 42 -2.441 -2.686 -8.111 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.973 -3.934 -8.812 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.830 -4.083 -6.548 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.159 -2.375 -6.333 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.188 -4.921 -5.753 1.00 0.00 H new ATOM 613 N ARG A 43 -6.568 -1.863 -8.576 1.00 0.00 N ATOM 614 CA ARG A 43 -7.410 -0.718 -8.902 1.00 0.00 C ATOM 615 C ARG A 43 -7.207 0.410 -7.894 1.00 0.00 C ATOM 616 O ARG A 43 -7.373 1.585 -8.221 1.00 0.00 O ATOM 617 CB ARG A 43 -8.882 -1.132 -8.931 1.00 0.00 C ATOM 618 CG ARG A 43 -9.173 -2.281 -9.882 1.00 0.00 C ATOM 619 CD ARG A 43 -9.468 -1.780 -11.287 1.00 0.00 C ATOM 620 NE ARG A 43 -10.129 -2.796 -12.103 1.00 0.00 N ATOM 621 CZ ARG A 43 -10.665 -2.548 -13.293 1.00 0.00 C ATOM 622 NH1 ARG A 43 -10.618 -1.325 -13.803 1.00 0.00 N ATOM 623 NH2 ARG A 43 -11.250 -3.525 -13.975 1.00 0.00 N ATOM 0 H ARG A 43 -7.079 -2.682 -8.246 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.122 -0.356 -9.889 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.190 -1.417 -7.925 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.487 -0.272 -9.218 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.319 -2.958 -9.908 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.024 -2.854 -9.513 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.099 -0.893 -11.231 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.537 -1.479 -11.767 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.182 -3.747 -11.739 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.170 -0.572 -13.281 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -11.030 -1.137 -14.717 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.288 -4.467 -13.585 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -11.661 -3.334 -14.889 1.00 0.00 H new ATOM 637 N CYS A 44 -6.849 0.044 -6.668 1.00 0.00 N ATOM 638 CA CYS A 44 -6.625 1.023 -5.612 1.00 0.00 C ATOM 639 C CYS A 44 -5.369 1.845 -5.889 1.00 0.00 C ATOM 640 O CYS A 44 -5.019 2.741 -5.123 1.00 0.00 O ATOM 641 CB CYS A 44 -6.501 0.324 -4.257 1.00 0.00 C ATOM 642 SG CYS A 44 -5.028 -0.737 -4.100 1.00 0.00 S ATOM 0 H CYS A 44 -6.708 -0.925 -6.381 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.481 1.697 -5.589 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.477 1.079 -3.471 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.392 -0.282 -4.090 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.279 -1.907 -4.609 1.00 0.00 H new ATOM 647 N GLY A 45 -4.695 1.531 -6.992 1.00 0.00 N ATOM 648 CA GLY A 45 -3.486 2.249 -7.352 1.00 0.00 C ATOM 649 C GLY A 45 -2.282 1.796 -6.550 1.00 0.00 C ATOM 650 O GLY A 45 -1.527 2.619 -6.034 1.00 0.00 O ATOM 0 H GLY A 45 -4.965 0.793 -7.642 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.286 2.107 -8.414 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.641 3.317 -7.197 1.00 0.00 H new ATOM 654 N ASN A 46 -2.104 0.484 -6.443 1.00 0.00 N ATOM 655 CA ASN A 46 -0.985 -0.077 -5.695 1.00 0.00 C ATOM 656 C ASN A 46 -0.354 -1.242 -6.453 1.00 0.00 C ATOM 657 O ASN A 46 -0.913 -1.735 -7.433 1.00 0.00 O ATOM 658 CB ASN A 46 -1.449 -0.545 -4.314 1.00 0.00 C ATOM 659 CG ASN A 46 -1.390 0.562 -3.279 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.461 1.370 -3.270 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.385 0.604 -2.401 1.00 0.00 N ATOM 0 H ASN A 46 -2.720 -0.211 -6.865 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.235 0.704 -5.573 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.470 -0.919 -4.384 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.826 -1.378 -3.987 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.400 1.327 -1.681 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.134 -0.086 -2.446 1.00 0.00 H new ATOM 668 N LEU A 47 0.813 -1.677 -5.992 1.00 0.00 N ATOM 669 CA LEU A 47 1.521 -2.785 -6.625 1.00 0.00 C ATOM 670 C LEU A 47 1.554 -4.004 -5.709 1.00 0.00 C ATOM 671 O LEU A 47 1.730 -3.879 -4.497 1.00 0.00 O ATOM 672 CB LEU A 47 2.947 -2.365 -6.986 1.00 0.00 C ATOM 673 CG LEU A 47 3.909 -3.497 -7.347 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.544 -4.098 -8.695 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.345 -2.994 -7.357 1.00 0.00 C ATOM 0 H LEU A 47 1.289 -1.280 -5.182 1.00 0.00 H new ATOM 0 HA LEU A 47 0.986 -3.053 -7.536 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.899 -1.674 -7.828 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.366 -1.814 -6.144 1.00 0.00 H new ATOM 0 HG LEU A 47 3.823 -4.276 -6.589 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.240 -4.902 -8.935 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.530 -4.496 -8.653 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.600 -3.328 -9.464 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.016 -3.813 -7.616 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.446 -2.196 -8.093 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.604 -2.612 -6.369 1.00 0.00 H new ATOM 687 N PHE A 48 1.387 -5.184 -6.297 1.00 0.00 N ATOM 688 CA PHE A 48 1.400 -6.427 -5.534 1.00 0.00 C ATOM 689 C PHE A 48 2.166 -7.515 -6.280 1.00 0.00 C ATOM 690 O PHE A 48 2.257 -7.497 -7.508 1.00 0.00 O ATOM 691 CB PHE A 48 -0.031 -6.894 -5.257 1.00 0.00 C ATOM 692 CG PHE A 48 -0.869 -5.869 -4.547 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.511 -4.868 -5.257 1.00 0.00 C ATOM 694 CD2 PHE A 48 -1.015 -5.908 -3.169 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.282 -3.924 -4.606 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.785 -4.967 -2.513 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.420 -3.974 -3.232 1.00 0.00 C ATOM 0 H PHE A 48 1.241 -5.306 -7.299 1.00 0.00 H new ATOM 0 HA PHE A 48 1.904 -6.238 -4.586 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.510 -7.152 -6.202 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.002 -7.804 -4.657 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.408 -4.825 -6.331 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.521 -6.683 -2.602 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.776 -3.148 -5.171 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.890 -5.008 -1.439 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.023 -3.238 -2.722 1.00 0.00 H new ATOM 707 N CYS A 49 2.718 -8.463 -5.529 1.00 0.00 N ATOM 708 CA CYS A 49 3.478 -9.559 -6.116 1.00 0.00 C ATOM 709 C CYS A 49 2.548 -10.667 -6.602 1.00 0.00 C ATOM 710 O CYS A 49 2.952 -11.823 -6.723 1.00 0.00 O ATOM 711 CB CYS A 49 4.471 -10.122 -5.098 1.00 0.00 C ATOM 712 SG CYS A 49 3.693 -10.801 -3.597 1.00 0.00 S ATOM 0 H CYS A 49 2.653 -8.493 -4.512 1.00 0.00 H new ATOM 0 HA CYS A 49 4.028 -9.169 -6.972 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.059 -10.906 -5.575 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.165 -9.333 -4.809 1.00 0.00 H new ATOM 0 HG CYS A 49 4.199 -10.225 -2.547 1.00 0.00 H new ATOM 717 N GLY A 50 1.299 -10.305 -6.879 1.00 0.00 N ATOM 718 CA GLY A 50 0.330 -11.279 -7.348 1.00 0.00 C ATOM 719 C GLY A 50 -0.260 -12.100 -6.219 1.00 0.00 C ATOM 720 O GLY A 50 -1.420 -12.508 -6.279 1.00 0.00 O ATOM 0 H GLY A 50 0.941 -9.354 -6.787 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.472 -10.763 -7.876 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.808 -11.945 -8.066 1.00 0.00 H new ATOM 724 N LEU A 51 0.540 -12.344 -5.187 1.00 0.00 N ATOM 725 CA LEU A 51 0.090 -13.124 -4.038 1.00 0.00 C ATOM 726 C LEU A 51 -0.888 -12.322 -3.185 1.00 0.00 C ATOM 727 O LEU A 51 -1.691 -12.890 -2.444 1.00 0.00 O ATOM 728 CB LEU A 51 1.287 -13.557 -3.191 1.00 0.00 C ATOM 729 CG LEU A 51 2.145 -14.683 -3.768 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.248 -14.117 -4.649 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.736 -15.530 -2.649 1.00 0.00 C ATOM 0 H LEU A 51 1.503 -12.014 -5.122 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.424 -14.010 -4.410 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.925 -12.688 -3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.921 -13.871 -2.214 1.00 0.00 H new ATOM 0 HG LEU A 51 1.509 -15.320 -4.382 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.848 -14.934 -5.050 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.805 -13.554 -5.471 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.883 -13.457 -4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.344 -16.327 -3.078 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.357 -14.904 -2.008 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.930 -15.966 -2.058 1.00 0.00 H new ATOM 743 N HIS A 52 -0.817 -10.999 -3.297 1.00 0.00 N ATOM 744 CA HIS A 52 -1.698 -10.120 -2.538 1.00 0.00 C ATOM 745 C HIS A 52 -2.614 -9.332 -3.470 1.00 0.00 C ATOM 746 O HIS A 52 -3.583 -8.714 -3.028 1.00 0.00 O ATOM 747 CB HIS A 52 -0.877 -9.158 -1.678 1.00 0.00 C ATOM 748 CG HIS A 52 -0.067 -9.843 -0.620 1.00 0.00 C ATOM 749 ND1 HIS A 52 1.308 -9.931 -0.665 1.00 0.00 N ATOM 750 CD2 HIS A 52 -0.447 -10.473 0.516 1.00 0.00 C ATOM 751 CE1 HIS A 52 1.739 -10.588 0.398 1.00 0.00 C ATOM 752 NE2 HIS A 52 0.694 -10.927 1.130 1.00 0.00 N ATOM 0 H HIS A 52 -0.159 -10.513 -3.906 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.316 -10.740 -1.888 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.209 -8.587 -2.323 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.550 -8.444 -1.203 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.459 -10.596 0.873 1.00 0.00 H new ATOM 0 HE1 HIS A 52 2.771 -10.810 0.628 1.00 0.00 H new ATOM 0 HE2 HIS A 52 0.729 -11.443 2.009 1.00 0.00 H new ATOM 760 N ARG A 53 -2.299 -9.357 -4.761 1.00 0.00 N ATOM 761 CA ARG A 53 -3.093 -8.644 -5.755 1.00 0.00 C ATOM 762 C ARG A 53 -4.570 -8.642 -5.372 1.00 0.00 C ATOM 763 O ARG A 53 -5.225 -7.600 -5.390 1.00 0.00 O ATOM 764 CB ARG A 53 -2.913 -9.280 -7.134 1.00 0.00 C ATOM 765 CG ARG A 53 -3.521 -10.668 -7.248 1.00 0.00 C ATOM 766 CD ARG A 53 -3.097 -11.359 -8.535 1.00 0.00 C ATOM 767 NE ARG A 53 -3.996 -12.452 -8.892 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.636 -13.483 -9.649 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.401 -13.560 -10.125 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.512 -14.439 -9.930 1.00 0.00 N ATOM 0 H ARG A 53 -1.500 -9.863 -5.143 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.744 -7.612 -5.790 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.364 -8.632 -7.885 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.849 -9.339 -7.362 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.216 -11.271 -6.393 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.608 -10.594 -7.215 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.072 -10.631 -9.346 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.084 -11.745 -8.422 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.953 -12.423 -8.541 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.725 -12.827 -9.910 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -2.127 -14.352 -10.706 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.463 -14.383 -9.565 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -4.235 -15.230 -10.511 1.00 0.00 H new ATOM 784 N TYR A 54 -5.087 -9.816 -5.027 1.00 0.00 N ATOM 785 CA TYR A 54 -6.487 -9.950 -4.643 1.00 0.00 C ATOM 786 C TYR A 54 -6.893 -8.849 -3.668 1.00 0.00 C ATOM 787 O TYR A 54 -6.073 -8.358 -2.892 1.00 0.00 O ATOM 788 CB TYR A 54 -6.736 -11.322 -4.013 1.00 0.00 C ATOM 789 CG TYR A 54 -6.308 -12.477 -4.889 1.00 0.00 C ATOM 790 CD1 TYR A 54 -5.010 -12.969 -4.841 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.204 -13.077 -5.766 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.615 -14.023 -5.640 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.818 -14.134 -6.569 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.522 -14.603 -6.502 1.00 0.00 C ATOM 795 OH TYR A 54 -5.133 -15.655 -7.300 1.00 0.00 O ATOM 0 H TYR A 54 -4.558 -10.688 -5.005 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.094 -9.855 -5.543 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.202 -11.379 -3.064 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.798 -11.422 -3.788 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.297 -12.519 -4.166 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.219 -12.711 -5.821 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.601 -14.392 -5.590 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.526 -14.590 -7.245 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.891 -15.948 -7.847 1.00 0.00 H new ATOM 805 N SER A 55 -8.165 -8.467 -3.712 1.00 0.00 N ATOM 806 CA SER A 55 -8.681 -7.422 -2.836 1.00 0.00 C ATOM 807 C SER A 55 -8.844 -7.940 -1.410 1.00 0.00 C ATOM 808 O SER A 55 -8.579 -7.225 -0.444 1.00 0.00 O ATOM 809 CB SER A 55 -10.022 -6.904 -3.359 1.00 0.00 C ATOM 810 OG SER A 55 -10.904 -7.975 -3.650 1.00 0.00 O ATOM 0 H SER A 55 -8.858 -8.866 -4.346 1.00 0.00 H new ATOM 0 HA SER A 55 -7.962 -6.603 -2.827 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.476 -6.246 -2.617 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.860 -6.308 -4.257 1.00 0.00 H new ATOM 0 HG SER A 55 -11.754 -7.618 -3.981 1.00 0.00 H new ATOM 816 N ASP A 56 -9.282 -9.189 -1.288 1.00 0.00 N ATOM 817 CA ASP A 56 -9.480 -9.805 0.019 1.00 0.00 C ATOM 818 C ASP A 56 -8.179 -10.412 0.536 1.00 0.00 C ATOM 819 O ASP A 56 -8.191 -11.282 1.407 1.00 0.00 O ATOM 820 CB ASP A 56 -10.564 -10.881 -0.059 1.00 0.00 C ATOM 821 CG ASP A 56 -10.940 -11.424 1.305 1.00 0.00 C ATOM 822 OD1 ASP A 56 -11.295 -10.616 2.188 1.00 0.00 O ATOM 823 OD2 ASP A 56 -10.879 -12.658 1.490 1.00 0.00 O ATOM 0 H ASP A 56 -9.506 -9.794 -2.078 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.800 -9.029 0.714 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -11.450 -10.465 -0.538 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.215 -11.699 -0.689 1.00 0.00 H new ATOM 828 N LYS A 57 -7.059 -9.950 -0.008 1.00 0.00 N ATOM 829 CA LYS A 57 -5.749 -10.446 0.397 1.00 0.00 C ATOM 830 C LYS A 57 -4.937 -9.348 1.075 1.00 0.00 C ATOM 831 O LYS A 57 -4.214 -9.602 2.040 1.00 0.00 O ATOM 832 CB LYS A 57 -4.987 -10.984 -0.816 1.00 0.00 C ATOM 833 CG LYS A 57 -5.336 -12.420 -1.167 1.00 0.00 C ATOM 834 CD LYS A 57 -4.840 -13.389 -0.106 1.00 0.00 C ATOM 835 CE LYS A 57 -3.462 -13.933 -0.449 1.00 0.00 C ATOM 836 NZ LYS A 57 -2.375 -13.094 0.128 1.00 0.00 N ATOM 0 H LYS A 57 -7.032 -9.232 -0.732 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.900 -11.255 1.112 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.195 -10.348 -1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.917 -10.917 -0.621 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.416 -12.517 -1.274 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.896 -12.677 -2.131 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.803 -12.885 0.860 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.544 -14.215 -0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.371 -14.953 -0.075 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.349 -13.979 -1.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -1.766 -12.740 -0.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.791 -12.290 0.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.807 -13.666 0.786 1.00 0.00 H new ATOM 850 N HIS A 58 -5.061 -8.126 0.567 1.00 0.00 N ATOM 851 CA HIS A 58 -4.339 -6.989 1.125 1.00 0.00 C ATOM 852 C HIS A 58 -5.309 -5.930 1.642 1.00 0.00 C ATOM 853 O HIS A 58 -4.949 -4.763 1.787 1.00 0.00 O ATOM 854 CB HIS A 58 -3.413 -6.378 0.073 1.00 0.00 C ATOM 855 CG HIS A 58 -4.142 -5.666 -1.025 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.183 -6.128 -2.324 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.862 -4.520 -1.012 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.896 -5.296 -3.062 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.319 -4.312 -2.290 1.00 0.00 N ATOM 0 H HIS A 58 -5.655 -7.898 -0.230 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.739 -7.347 1.962 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.734 -5.678 0.561 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.799 -7.167 -0.361 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.733 -6.979 -2.662 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.043 -3.887 -0.156 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.098 -5.403 -4.117 1.00 0.00 H new ATOM 867 N ASN A 59 -6.541 -6.347 1.916 1.00 0.00 N ATOM 868 CA ASN A 59 -7.563 -5.435 2.415 1.00 0.00 C ATOM 869 C ASN A 59 -7.720 -4.234 1.487 1.00 0.00 C ATOM 870 O ASN A 59 -7.696 -3.085 1.930 1.00 0.00 O ATOM 871 CB ASN A 59 -7.208 -4.960 3.826 1.00 0.00 C ATOM 872 CG ASN A 59 -6.868 -6.110 4.754 1.00 0.00 C ATOM 873 OD1 ASN A 59 -7.744 -6.875 5.159 1.00 0.00 O ATOM 874 ND2 ASN A 59 -5.591 -6.236 5.096 1.00 0.00 N ATOM 0 H ASN A 59 -6.855 -7.310 1.801 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.510 -5.973 2.448 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.361 -4.276 3.774 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -8.046 -4.399 4.239 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -5.302 -6.990 5.719 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -4.899 -5.578 4.736 1.00 0.00 H new ATOM 881 N CYS A 60 -7.883 -4.507 0.197 1.00 0.00 N ATOM 882 CA CYS A 60 -8.044 -3.451 -0.795 1.00 0.00 C ATOM 883 C CYS A 60 -9.181 -2.510 -0.407 1.00 0.00 C ATOM 884 O CYS A 60 -10.331 -2.919 -0.245 1.00 0.00 O ATOM 885 CB CYS A 60 -8.316 -4.055 -2.174 1.00 0.00 C ATOM 886 SG CYS A 60 -8.312 -2.841 -3.532 1.00 0.00 S ATOM 0 H CYS A 60 -7.907 -5.452 -0.186 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.118 -2.878 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.564 -4.817 -2.380 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.283 -4.558 -2.154 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.490 -3.231 -4.460 1.00 0.00 H new ATOM 891 N PRO A 61 -8.853 -1.218 -0.254 1.00 0.00 N ATOM 892 CA PRO A 61 -9.832 -0.192 0.116 1.00 0.00 C ATOM 893 C PRO A 61 -10.826 0.092 -1.005 1.00 0.00 C ATOM 894 O PRO A 61 -11.987 0.414 -0.751 1.00 0.00 O ATOM 895 CB PRO A 61 -8.967 1.042 0.387 1.00 0.00 C ATOM 896 CG PRO A 61 -7.734 0.825 -0.420 1.00 0.00 C ATOM 897 CD PRO A 61 -7.502 -0.660 -0.432 1.00 0.00 C ATOM 0 HA PRO A 61 -10.441 -0.498 0.966 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.479 1.957 0.090 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.734 1.137 1.448 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.858 1.209 -1.433 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.884 1.349 0.017 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.052 -0.989 -1.369 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.831 -0.968 0.370 1.00 0.00 H new ATOM 905 N TYR A 62 -10.365 -0.031 -2.245 1.00 0.00 N ATOM 906 CA TYR A 62 -11.214 0.214 -3.404 1.00 0.00 C ATOM 907 C TYR A 62 -12.582 -0.436 -3.225 1.00 0.00 C ATOM 908 O TYR A 62 -12.784 -1.244 -2.318 1.00 0.00 O ATOM 909 CB TYR A 62 -10.546 -0.319 -4.673 1.00 0.00 C ATOM 910 CG TYR A 62 -10.577 0.655 -5.829 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.128 1.961 -5.674 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.055 0.271 -7.075 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.154 2.855 -6.726 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.084 1.158 -8.134 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.633 2.449 -7.955 1.00 0.00 C ATOM 916 OH TYR A 62 -10.662 3.336 -9.006 1.00 0.00 O ATOM 0 H TYR A 62 -9.408 -0.299 -2.473 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.354 1.291 -3.499 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.509 -0.571 -4.449 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.041 -1.242 -4.974 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.752 2.282 -4.714 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.410 -0.739 -7.219 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.801 3.866 -6.588 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.458 0.842 -9.097 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.026 2.891 -9.800 1.00 0.00 H new ATOM 926 N ASP A 63 -13.519 -0.077 -4.096 1.00 0.00 N ATOM 927 CA ASP A 63 -14.869 -0.626 -4.036 1.00 0.00 C ATOM 928 C ASP A 63 -15.353 -1.030 -5.425 1.00 0.00 C ATOM 929 O ASP A 63 -16.538 -1.296 -5.628 1.00 0.00 O ATOM 930 CB ASP A 63 -15.830 0.394 -3.424 1.00 0.00 C ATOM 931 CG ASP A 63 -15.983 0.219 -1.926 1.00 0.00 C ATOM 932 OD1 ASP A 63 -15.032 -0.280 -1.286 1.00 0.00 O ATOM 933 OD2 ASP A 63 -17.052 0.581 -1.393 1.00 0.00 O ATOM 0 H ASP A 63 -13.369 0.591 -4.852 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.846 -1.515 -3.406 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -15.469 1.401 -3.634 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -16.806 0.300 -3.899 1.00 0.00 H new