USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=16 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= 1.01 USER MOD Set 1.2: A 44 CYS SG : rot -83:sc= -0.908 USER MOD Set 1.3: A 46 ASN : amide:sc= -5.12! C(o=-19!,f=-20!) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -14.2! C(o=-19!,f=-27!) USER MOD Set 1.5: A 60 CYS SG : rot 126:sc= 0.151 USER MOD Set 2.1: A 28 CYS SG : rot 140:sc= -0.106! USER MOD Set 2.2: A 31 CYS SG : rot -61:sc= 0.0119 USER MOD Set 2.3: A 33 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.21) USER MOD Set 2.4: A 49 CYS SG : rot -122:sc= -0.878 USER MOD Set 2.5: A 52 HIS :FLIP no HE2:sc= -0.347 F(o=-2.6,f=-1.3) USER MOD Single : A 30 MET CE :methyl 168:sc= -1.21 (180deg=-1.72!) USER MOD Single : A 34 LYS NZ :NH3+ -114:sc= -0.136 (180deg=-2.42!) USER MOD Single : A 38 THR OG1 : rot 4:sc= 0.906 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0.00833 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.393 -3.126 -6.158 1.00 0.00 N ATOM 360 CA ARG A 27 8.256 -3.916 -4.940 1.00 0.00 C ATOM 361 C ARG A 27 6.811 -3.918 -4.452 1.00 0.00 C ATOM 362 O ARG A 27 6.130 -2.893 -4.490 1.00 0.00 O ATOM 363 CB ARG A 27 9.174 -3.368 -3.846 1.00 0.00 C ATOM 364 CG ARG A 27 10.580 -3.944 -3.885 1.00 0.00 C ATOM 365 CD ARG A 27 11.291 -3.770 -2.552 1.00 0.00 C ATOM 366 NE ARG A 27 12.737 -3.644 -2.715 1.00 0.00 N ATOM 367 CZ ARG A 27 13.600 -3.736 -1.709 1.00 0.00 C ATOM 368 NH1 ARG A 27 13.166 -3.953 -0.476 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.901 -3.610 -1.937 1.00 0.00 N ATOM 0 HA ARG A 27 8.545 -4.942 -5.168 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.232 -2.284 -3.942 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.731 -3.579 -2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.533 -5.003 -4.138 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.154 -3.453 -4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.905 -2.884 -2.048 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.072 -4.623 -1.910 1.00 0.00 H new ATOM 0 HE ARG A 27 13.104 -3.476 -3.652 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.167 -4.050 -0.297 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.831 -4.023 0.294 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.239 -3.442 -2.885 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.563 -3.681 -1.165 1.00 0.00 H new ATOM 383 N CYS A 28 6.348 -5.077 -3.994 1.00 0.00 N ATOM 384 CA CYS A 28 4.983 -5.214 -3.500 1.00 0.00 C ATOM 385 C CYS A 28 4.637 -4.082 -2.537 1.00 0.00 C ATOM 386 O CYS A 28 5.514 -3.523 -1.878 1.00 0.00 O ATOM 387 CB CYS A 28 4.805 -6.564 -2.802 1.00 0.00 C ATOM 388 SG CYS A 28 3.070 -7.001 -2.461 1.00 0.00 S ATOM 0 H CYS A 28 6.899 -5.935 -3.955 1.00 0.00 H new ATOM 0 HA CYS A 28 4.307 -5.161 -4.353 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.250 -7.343 -3.422 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.357 -6.551 -1.862 1.00 0.00 H new ATOM 0 HG CYS A 28 2.888 -8.267 -2.692 1.00 0.00 H new ATOM 393 N PHE A 29 3.353 -3.749 -2.461 1.00 0.00 N ATOM 394 CA PHE A 29 2.890 -2.683 -1.580 1.00 0.00 C ATOM 395 C PHE A 29 2.268 -3.258 -0.311 1.00 0.00 C ATOM 396 O PHE A 29 1.776 -2.520 0.541 1.00 0.00 O ATOM 397 CB PHE A 29 1.873 -1.799 -2.305 1.00 0.00 C ATOM 398 CG PHE A 29 0.696 -1.418 -1.453 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.209 -2.378 -1.029 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.494 -0.099 -1.078 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.293 -2.030 -0.245 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.588 0.254 -0.294 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.483 -0.713 0.122 1.00 0.00 C ATOM 0 H PHE A 29 2.614 -4.202 -2.999 1.00 0.00 H new ATOM 0 HA PHE A 29 3.752 -2.078 -1.299 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.371 -0.893 -2.649 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.515 -2.322 -3.192 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.066 -3.410 -1.314 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.190 0.661 -1.402 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.991 -2.788 0.080 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.734 1.285 -0.007 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.330 -0.439 0.733 1.00 0.00 H new ATOM 413 N MET A 30 2.294 -4.582 -0.194 1.00 0.00 N ATOM 414 CA MET A 30 1.733 -5.257 0.971 1.00 0.00 C ATOM 415 C MET A 30 2.824 -5.967 1.765 1.00 0.00 C ATOM 416 O MET A 30 2.862 -5.889 2.994 1.00 0.00 O ATOM 417 CB MET A 30 0.664 -6.262 0.538 1.00 0.00 C ATOM 418 CG MET A 30 0.437 -7.378 1.545 1.00 0.00 C ATOM 419 SD MET A 30 0.230 -6.764 3.228 1.00 0.00 S ATOM 420 CE MET A 30 -1.536 -6.961 3.446 1.00 0.00 C ATOM 0 H MET A 30 2.697 -5.208 -0.891 1.00 0.00 H new ATOM 0 HA MET A 30 1.275 -4.504 1.612 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.275 -5.734 0.375 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.953 -6.699 -0.418 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.448 -7.946 1.258 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.281 -8.067 1.515 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.790 -6.828 4.498 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.062 -6.216 2.849 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.833 -7.959 3.124 1.00 0.00 H new ATOM 430 N CYS A 31 3.709 -6.660 1.057 1.00 0.00 N ATOM 431 CA CYS A 31 4.801 -7.385 1.696 1.00 0.00 C ATOM 432 C CYS A 31 6.141 -6.713 1.410 1.00 0.00 C ATOM 433 O CYS A 31 7.124 -6.942 2.114 1.00 0.00 O ATOM 434 CB CYS A 31 4.831 -8.836 1.210 1.00 0.00 C ATOM 435 SG CYS A 31 5.213 -9.018 -0.562 1.00 0.00 S ATOM 0 H CYS A 31 3.692 -6.735 0.040 1.00 0.00 H new ATOM 0 HA CYS A 31 4.631 -7.373 2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.572 -9.387 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.863 -9.296 1.411 1.00 0.00 H new ATOM 0 HG CYS A 31 4.298 -8.422 -1.267 1.00 0.00 H new ATOM 440 N ARG A 32 6.171 -5.884 0.371 1.00 0.00 N ATOM 441 CA ARG A 32 7.390 -5.180 -0.009 1.00 0.00 C ATOM 442 C ARG A 32 8.441 -6.155 -0.530 1.00 0.00 C ATOM 443 O ARG A 32 9.570 -6.189 -0.040 1.00 0.00 O ATOM 444 CB ARG A 32 7.947 -4.402 1.184 1.00 0.00 C ATOM 445 CG ARG A 32 6.925 -3.496 1.853 1.00 0.00 C ATOM 446 CD ARG A 32 6.434 -2.415 0.903 1.00 0.00 C ATOM 447 NE ARG A 32 6.043 -1.200 1.613 1.00 0.00 N ATOM 448 CZ ARG A 32 4.974 -1.119 2.397 1.00 0.00 C ATOM 449 NH1 ARG A 32 4.194 -2.177 2.572 1.00 0.00 N ATOM 450 NH2 ARG A 32 4.684 0.022 3.009 1.00 0.00 N ATOM 0 H ARG A 32 5.366 -5.684 -0.222 1.00 0.00 H new ATOM 0 HA ARG A 32 7.142 -4.480 -0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.330 -5.108 1.920 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.792 -3.799 0.851 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.079 -4.091 2.197 1.00 0.00 H new ATOM 0 HG3 ARG A 32 7.369 -3.033 2.735 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.220 -2.179 0.185 1.00 0.00 H new ATOM 0 HD3 ARG A 32 5.584 -2.791 0.333 1.00 0.00 H new ATOM 0 HE ARG A 32 6.623 -0.368 1.501 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.414 -3.056 2.104 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.374 -2.112 3.175 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.282 0.838 2.877 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.863 0.083 3.611 1.00 0.00 H new ATOM 464 N LYS A 33 8.062 -6.948 -1.527 1.00 0.00 N ATOM 465 CA LYS A 33 8.971 -7.924 -2.116 1.00 0.00 C ATOM 466 C LYS A 33 9.254 -7.591 -3.578 1.00 0.00 C ATOM 467 O LYS A 33 8.399 -7.049 -4.278 1.00 0.00 O ATOM 468 CB LYS A 33 8.381 -9.332 -2.008 1.00 0.00 C ATOM 469 CG LYS A 33 9.057 -10.346 -2.914 1.00 0.00 C ATOM 470 CD LYS A 33 8.140 -11.519 -3.220 1.00 0.00 C ATOM 471 CE LYS A 33 8.340 -12.656 -2.229 1.00 0.00 C ATOM 472 NZ LYS A 33 7.584 -12.431 -0.966 1.00 0.00 N ATOM 0 H LYS A 33 7.131 -6.934 -1.944 1.00 0.00 H new ATOM 0 HA LYS A 33 9.910 -7.887 -1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.459 -9.671 -0.975 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.319 -9.291 -2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.354 -9.863 -3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.968 -10.710 -2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.102 -11.188 -3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.332 -11.878 -4.231 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.018 -13.594 -2.682 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.401 -12.759 -2.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.520 -13.323 -0.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.076 -11.720 -0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.627 -12.092 -1.190 1.00 0.00 H new ATOM 486 N LYS A 34 10.458 -7.920 -4.032 1.00 0.00 N ATOM 487 CA LYS A 34 10.853 -7.659 -5.411 1.00 0.00 C ATOM 488 C LYS A 34 9.941 -8.395 -6.387 1.00 0.00 C ATOM 489 O LYS A 34 9.974 -9.622 -6.478 1.00 0.00 O ATOM 490 CB LYS A 34 12.307 -8.083 -5.636 1.00 0.00 C ATOM 491 CG LYS A 34 12.902 -7.553 -6.930 1.00 0.00 C ATOM 492 CD LYS A 34 13.231 -6.073 -6.827 1.00 0.00 C ATOM 493 CE LYS A 34 14.527 -5.842 -6.065 1.00 0.00 C ATOM 494 NZ LYS A 34 14.278 -5.531 -4.630 1.00 0.00 N ATOM 0 H LYS A 34 11.178 -8.368 -3.465 1.00 0.00 H new ATOM 0 HA LYS A 34 10.761 -6.588 -5.592 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.912 -7.735 -4.799 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.363 -9.172 -5.639 1.00 0.00 H new ATOM 0 HG2 LYS A 34 13.806 -8.112 -7.172 1.00 0.00 H new ATOM 0 HG3 LYS A 34 12.200 -7.715 -7.748 1.00 0.00 H new ATOM 0 HD2 LYS A 34 13.315 -5.647 -7.827 1.00 0.00 H new ATOM 0 HD3 LYS A 34 12.415 -5.552 -6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 34 15.156 -6.729 -6.141 1.00 0.00 H new ATOM 0 HE3 LYS A 34 15.077 -5.021 -6.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 14.572 -4.554 -4.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.264 -5.636 -4.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 14.823 -6.185 -4.033 1.00 0.00 H new ATOM 508 N VAL A 35 9.129 -7.637 -7.118 1.00 0.00 N ATOM 509 CA VAL A 35 8.210 -8.218 -8.089 1.00 0.00 C ATOM 510 C VAL A 35 8.656 -7.917 -9.516 1.00 0.00 C ATOM 511 O VAL A 35 8.453 -8.722 -10.424 1.00 0.00 O ATOM 512 CB VAL A 35 6.776 -7.691 -7.890 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.354 -7.830 -6.436 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.672 -6.244 -8.348 1.00 0.00 C ATOM 0 H VAL A 35 9.089 -6.620 -7.056 1.00 0.00 H new ATOM 0 HA VAL A 35 8.219 -9.296 -7.928 1.00 0.00 H new ATOM 0 HB VAL A 35 6.099 -8.290 -8.499 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.339 -7.453 -6.314 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.388 -8.880 -6.146 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.032 -7.257 -5.804 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.652 -5.888 -8.200 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.359 -5.628 -7.767 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.930 -6.177 -9.405 1.00 0.00 H new ATOM 524 N GLY A 36 9.267 -6.752 -9.706 1.00 0.00 N ATOM 525 CA GLY A 36 9.734 -6.365 -11.025 1.00 0.00 C ATOM 526 C GLY A 36 8.693 -6.602 -12.100 1.00 0.00 C ATOM 527 O GLY A 36 7.658 -5.933 -12.132 1.00 0.00 O ATOM 0 H GLY A 36 9.447 -6.069 -8.970 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.008 -5.310 -11.015 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.636 -6.927 -11.267 1.00 0.00 H new ATOM 531 N LEU A 37 8.965 -7.554 -12.986 1.00 0.00 N ATOM 532 CA LEU A 37 8.044 -7.876 -14.070 1.00 0.00 C ATOM 533 C LEU A 37 6.838 -8.651 -13.549 1.00 0.00 C ATOM 534 O LEU A 37 5.750 -8.587 -14.121 1.00 0.00 O ATOM 535 CB LEU A 37 8.760 -8.690 -15.149 1.00 0.00 C ATOM 536 CG LEU A 37 9.928 -7.995 -15.851 1.00 0.00 C ATOM 537 CD1 LEU A 37 10.880 -9.020 -16.447 1.00 0.00 C ATOM 538 CD2 LEU A 37 9.416 -7.050 -16.928 1.00 0.00 C ATOM 0 H LEU A 37 9.816 -8.116 -12.975 1.00 0.00 H new ATOM 0 HA LEU A 37 7.691 -6.940 -14.503 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.130 -9.610 -14.696 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.028 -8.978 -15.904 1.00 0.00 H new ATOM 0 HG LEU A 37 10.475 -7.410 -15.112 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.704 -8.506 -16.942 1.00 0.00 H new ATOM 0 HD12 LEU A 37 11.273 -9.656 -15.654 1.00 0.00 H new ATOM 0 HD13 LEU A 37 10.346 -9.633 -17.173 1.00 0.00 H new ATOM 0 HD21 LEU A 37 10.260 -6.564 -17.417 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.845 -7.614 -17.665 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.775 -6.294 -16.474 1.00 0.00 H new ATOM 550 N THR A 38 7.039 -9.383 -12.457 1.00 0.00 N ATOM 551 CA THR A 38 5.969 -10.170 -11.857 1.00 0.00 C ATOM 552 C THR A 38 5.126 -9.321 -10.912 1.00 0.00 C ATOM 553 O THR A 38 4.619 -9.813 -9.905 1.00 0.00 O ATOM 554 CB THR A 38 6.527 -11.379 -11.083 1.00 0.00 C ATOM 555 OG1 THR A 38 7.503 -10.943 -10.130 1.00 0.00 O ATOM 556 CG2 THR A 38 7.154 -12.388 -12.033 1.00 0.00 C ATOM 0 H THR A 38 7.933 -9.447 -11.970 1.00 0.00 H new ATOM 0 HA THR A 38 5.344 -10.529 -12.675 1.00 0.00 H new ATOM 0 HB THR A 38 5.700 -11.861 -10.561 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.559 -9.965 -10.143 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.541 -13.233 -11.463 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.401 -12.740 -12.738 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.970 -11.915 -12.580 1.00 0.00 H new ATOM 564 N GLY A 39 4.980 -8.042 -11.244 1.00 0.00 N ATOM 565 CA GLY A 39 4.196 -7.145 -10.414 1.00 0.00 C ATOM 566 C GLY A 39 2.718 -7.189 -10.748 1.00 0.00 C ATOM 567 O GLY A 39 2.323 -7.735 -11.779 1.00 0.00 O ATOM 0 H GLY A 39 5.390 -7.611 -12.072 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.336 -7.409 -9.366 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.563 -6.126 -10.538 1.00 0.00 H new ATOM 571 N PHE A 40 1.898 -6.615 -9.874 1.00 0.00 N ATOM 572 CA PHE A 40 0.455 -6.593 -10.080 1.00 0.00 C ATOM 573 C PHE A 40 -0.131 -5.242 -9.681 1.00 0.00 C ATOM 574 O PHE A 40 -0.078 -4.851 -8.515 1.00 0.00 O ATOM 575 CB PHE A 40 -0.213 -7.710 -9.276 1.00 0.00 C ATOM 576 CG PHE A 40 -1.357 -8.365 -9.995 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.631 -7.824 -9.937 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.158 -9.523 -10.730 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.685 -8.426 -10.598 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.208 -10.129 -11.394 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.473 -9.579 -11.328 1.00 0.00 C ATOM 0 H PHE A 40 2.208 -6.159 -9.016 1.00 0.00 H new ATOM 0 HA PHE A 40 0.262 -6.753 -11.141 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.533 -8.466 -9.031 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.574 -7.301 -8.332 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.803 -6.922 -9.369 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.171 -9.957 -10.785 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.674 -7.995 -10.544 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -2.039 -11.031 -11.963 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.295 -10.050 -11.846 1.00 0.00 H new ATOM 591 N ASP A 41 -0.690 -4.534 -10.657 1.00 0.00 N ATOM 592 CA ASP A 41 -1.286 -3.227 -10.408 1.00 0.00 C ATOM 593 C ASP A 41 -2.762 -3.364 -10.045 1.00 0.00 C ATOM 594 O ASP A 41 -3.582 -3.764 -10.872 1.00 0.00 O ATOM 595 CB ASP A 41 -1.132 -2.331 -11.637 1.00 0.00 C ATOM 596 CG ASP A 41 0.274 -1.781 -11.781 1.00 0.00 C ATOM 597 OD1 ASP A 41 1.233 -2.524 -11.487 1.00 0.00 O ATOM 598 OD2 ASP A 41 0.414 -0.608 -12.186 1.00 0.00 O ATOM 0 H ASP A 41 -0.743 -4.844 -11.627 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.764 -2.770 -9.567 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.390 -2.898 -12.531 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.838 -1.503 -11.570 1.00 0.00 H new ATOM 603 N CYS A 42 -3.093 -3.030 -8.802 1.00 0.00 N ATOM 604 CA CYS A 42 -4.468 -3.117 -8.327 1.00 0.00 C ATOM 605 C CYS A 42 -5.248 -1.855 -8.686 1.00 0.00 C ATOM 606 O CYS A 42 -4.665 -0.839 -9.065 1.00 0.00 O ATOM 607 CB CYS A 42 -4.495 -3.331 -6.812 1.00 0.00 C ATOM 608 SG CYS A 42 -6.135 -3.769 -6.151 1.00 0.00 S ATOM 0 H CYS A 42 -2.427 -2.696 -8.105 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.941 -3.968 -8.816 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.789 -4.121 -6.555 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.149 -2.421 -6.321 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.129 -5.009 -5.762 1.00 0.00 H new ATOM 613 N ARG A 43 -6.570 -1.928 -8.564 1.00 0.00 N ATOM 614 CA ARG A 43 -7.430 -0.793 -8.877 1.00 0.00 C ATOM 615 C ARG A 43 -7.201 0.350 -7.893 1.00 0.00 C ATOM 616 O ARG A 43 -7.324 1.523 -8.248 1.00 0.00 O ATOM 617 CB ARG A 43 -8.899 -1.217 -8.850 1.00 0.00 C ATOM 618 CG ARG A 43 -9.210 -2.396 -9.758 1.00 0.00 C ATOM 619 CD ARG A 43 -9.546 -1.939 -11.169 1.00 0.00 C ATOM 620 NE ARG A 43 -9.956 -3.052 -12.022 1.00 0.00 N ATOM 621 CZ ARG A 43 -10.149 -2.942 -13.331 1.00 0.00 C ATOM 622 NH1 ARG A 43 -9.971 -1.775 -13.935 1.00 0.00 N ATOM 623 NH2 ARG A 43 -10.522 -4.000 -14.040 1.00 0.00 N ATOM 0 H ARG A 43 -7.068 -2.761 -8.251 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.178 -0.443 -9.878 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.175 -1.474 -7.827 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.518 -0.370 -9.144 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.354 -3.070 -9.787 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.047 -2.961 -9.348 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.345 -1.199 -11.130 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.678 -1.447 -11.607 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.102 -3.964 -11.588 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.685 -0.959 -13.394 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.120 -1.693 -14.941 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -10.661 -4.899 -13.579 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -10.670 -3.914 -15.046 1.00 0.00 H new ATOM 637 N CYS A 44 -6.868 0.000 -6.655 1.00 0.00 N ATOM 638 CA CYS A 44 -6.623 0.995 -5.618 1.00 0.00 C ATOM 639 C CYS A 44 -5.385 1.827 -5.944 1.00 0.00 C ATOM 640 O CYS A 44 -5.060 2.779 -5.237 1.00 0.00 O ATOM 641 CB CYS A 44 -6.450 0.315 -4.259 1.00 0.00 C ATOM 642 SG CYS A 44 -4.985 -0.763 -4.148 1.00 0.00 S ATOM 0 H CYS A 44 -6.762 -0.966 -6.346 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.486 1.660 -5.577 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.383 1.082 -3.487 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.340 -0.276 -4.045 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.266 -1.930 -4.646 1.00 0.00 H new ATOM 647 N GLY A 45 -4.699 1.459 -7.022 1.00 0.00 N ATOM 648 CA GLY A 45 -3.505 2.180 -7.423 1.00 0.00 C ATOM 649 C GLY A 45 -2.278 1.749 -6.645 1.00 0.00 C ATOM 650 O GLY A 45 -1.489 2.584 -6.204 1.00 0.00 O ATOM 0 H GLY A 45 -4.949 0.675 -7.624 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.330 2.023 -8.487 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.665 3.249 -7.280 1.00 0.00 H new ATOM 654 N ASN A 46 -2.116 0.441 -6.475 1.00 0.00 N ATOM 655 CA ASN A 46 -0.977 -0.100 -5.742 1.00 0.00 C ATOM 656 C ASN A 46 -0.327 -1.244 -6.515 1.00 0.00 C ATOM 657 O ASN A 46 -0.858 -1.706 -7.526 1.00 0.00 O ATOM 658 CB ASN A 46 -1.418 -0.588 -4.361 1.00 0.00 C ATOM 659 CG ASN A 46 -1.430 0.525 -3.331 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.535 1.371 -3.304 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.447 0.530 -2.477 1.00 0.00 N ATOM 0 H ASN A 46 -2.759 -0.264 -6.835 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.243 0.696 -5.621 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.415 -1.023 -4.434 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.748 -1.381 -4.028 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.509 1.255 -1.762 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.166 -0.191 -2.536 1.00 0.00 H new ATOM 668 N LEU A 47 0.824 -1.697 -6.032 1.00 0.00 N ATOM 669 CA LEU A 47 1.548 -2.788 -6.676 1.00 0.00 C ATOM 670 C LEU A 47 1.636 -4.001 -5.756 1.00 0.00 C ATOM 671 O LEU A 47 1.948 -3.874 -4.572 1.00 0.00 O ATOM 672 CB LEU A 47 2.953 -2.331 -7.072 1.00 0.00 C ATOM 673 CG LEU A 47 3.937 -3.438 -7.449 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.505 -4.121 -8.738 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.345 -2.876 -7.587 1.00 0.00 C ATOM 0 H LEU A 47 1.277 -1.326 -5.197 1.00 0.00 H new ATOM 0 HA LEU A 47 1.000 -3.075 -7.573 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.866 -1.647 -7.916 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.376 -1.763 -6.243 1.00 0.00 H new ATOM 0 HG LEU A 47 3.940 -4.181 -6.652 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.218 -4.906 -8.990 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.516 -4.558 -8.604 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.472 -3.388 -9.544 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.032 -3.678 -7.856 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.357 -2.112 -8.364 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.655 -2.435 -6.640 1.00 0.00 H new ATOM 687 N PHE A 48 1.360 -5.178 -6.308 1.00 0.00 N ATOM 688 CA PHE A 48 1.409 -6.415 -5.538 1.00 0.00 C ATOM 689 C PHE A 48 2.161 -7.501 -6.300 1.00 0.00 C ATOM 690 O PHE A 48 2.226 -7.482 -7.530 1.00 0.00 O ATOM 691 CB PHE A 48 -0.007 -6.893 -5.210 1.00 0.00 C ATOM 692 CG PHE A 48 -0.841 -5.860 -4.507 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.497 -4.874 -5.226 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.969 -5.876 -3.128 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.265 -3.923 -4.582 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.735 -4.927 -2.478 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.385 -3.949 -3.206 1.00 0.00 C ATOM 0 H PHE A 48 1.100 -5.301 -7.287 1.00 0.00 H new ATOM 0 HA PHE A 48 1.941 -6.214 -4.608 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.507 -7.184 -6.134 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.055 -7.785 -4.586 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.407 -4.848 -6.302 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.464 -6.639 -2.554 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.771 -3.160 -5.154 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.825 -4.950 -1.402 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.985 -3.207 -2.701 1.00 0.00 H new ATOM 707 N CYS A 49 2.729 -8.449 -5.562 1.00 0.00 N ATOM 708 CA CYS A 49 3.479 -9.544 -6.166 1.00 0.00 C ATOM 709 C CYS A 49 2.538 -10.641 -6.657 1.00 0.00 C ATOM 710 O CYS A 49 2.938 -11.794 -6.809 1.00 0.00 O ATOM 711 CB CYS A 49 4.475 -10.124 -5.160 1.00 0.00 C ATOM 712 SG CYS A 49 3.704 -10.791 -3.650 1.00 0.00 S ATOM 0 H CYS A 49 2.684 -8.481 -4.543 1.00 0.00 H new ATOM 0 HA CYS A 49 4.026 -9.148 -7.022 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.045 -10.917 -5.645 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.186 -9.347 -4.879 1.00 0.00 H new ATOM 0 HG CYS A 49 4.193 -10.185 -2.609 1.00 0.00 H new ATOM 717 N GLY A 50 1.285 -10.271 -6.905 1.00 0.00 N ATOM 718 CA GLY A 50 0.307 -11.234 -7.376 1.00 0.00 C ATOM 719 C GLY A 50 -0.285 -12.058 -6.250 1.00 0.00 C ATOM 720 O GLY A 50 -1.453 -12.445 -6.301 1.00 0.00 O ATOM 0 H GLY A 50 0.930 -9.322 -6.788 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.493 -10.709 -7.897 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.777 -11.899 -8.101 1.00 0.00 H new ATOM 724 N LEU A 51 0.523 -12.330 -5.231 1.00 0.00 N ATOM 725 CA LEU A 51 0.073 -13.116 -4.087 1.00 0.00 C ATOM 726 C LEU A 51 -0.871 -12.304 -3.206 1.00 0.00 C ATOM 727 O LEU A 51 -1.637 -12.862 -2.420 1.00 0.00 O ATOM 728 CB LEU A 51 1.273 -13.591 -3.266 1.00 0.00 C ATOM 729 CG LEU A 51 2.097 -14.725 -3.877 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.073 -14.181 -4.909 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.839 -15.490 -2.790 1.00 0.00 C ATOM 0 H LEU A 51 1.492 -12.018 -5.173 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.468 -13.984 -4.464 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.932 -12.740 -3.097 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.914 -13.915 -2.289 1.00 0.00 H new ATOM 0 HG LEU A 51 1.416 -15.413 -4.379 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.650 -15.003 -5.333 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.520 -13.679 -5.703 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.749 -13.471 -4.432 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.420 -16.293 -3.243 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.508 -14.812 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.121 -15.913 -2.088 1.00 0.00 H new ATOM 743 N HIS A 52 -0.812 -10.983 -3.344 1.00 0.00 N ATOM 744 CA HIS A 52 -1.664 -10.094 -2.562 1.00 0.00 C ATOM 745 C HIS A 52 -2.594 -9.296 -3.470 1.00 0.00 C ATOM 746 O HIS A 52 -3.522 -8.637 -3.000 1.00 0.00 O ATOM 747 CB HIS A 52 -0.810 -9.142 -1.724 1.00 0.00 C ATOM 748 CG HIS A 52 0.016 -9.835 -0.685 1.00 0.00 C ATOM 749 ND1 HIS A 52 -0.349 -10.504 0.434 1.00 0.00 N flip ATOM 750 CD2 HIS A 52 1.393 -9.890 -0.731 1.00 0.00 C flip ATOM 751 CE1 HIS A 52 0.803 -10.947 1.037 1.00 0.00 C flip ATOM 752 NE2 HIS A 52 1.840 -10.564 0.314 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.184 -10.505 -3.990 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.272 -10.706 -1.896 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.150 -8.581 -2.386 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.462 -8.418 -1.235 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.302 -10.652 0.767 1.00 0.00 H new ATOM 0 HD2 HIS A 52 2.010 -9.451 -1.501 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.853 -11.516 1.954 1.00 0.00 H new ATOM 760 N ARG A 53 -2.340 -9.359 -4.773 1.00 0.00 N ATOM 761 CA ARG A 53 -3.153 -8.641 -5.747 1.00 0.00 C ATOM 762 C ARG A 53 -4.621 -8.637 -5.331 1.00 0.00 C ATOM 763 O ARG A 53 -5.264 -7.587 -5.296 1.00 0.00 O ATOM 764 CB ARG A 53 -3.006 -9.274 -7.132 1.00 0.00 C ATOM 765 CG ARG A 53 -3.584 -10.676 -7.225 1.00 0.00 C ATOM 766 CD ARG A 53 -3.110 -11.391 -8.481 1.00 0.00 C ATOM 767 NE ARG A 53 -3.986 -12.503 -8.841 1.00 0.00 N ATOM 768 CZ ARG A 53 -5.227 -12.345 -9.289 1.00 0.00 C ATOM 769 NH1 ARG A 53 -5.735 -11.129 -9.431 1.00 0.00 N ATOM 770 NH2 ARG A 53 -5.963 -13.406 -9.596 1.00 0.00 N ATOM 0 H ARG A 53 -1.577 -9.901 -5.179 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.801 -7.610 -5.787 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.499 -8.638 -7.867 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.949 -9.308 -7.397 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.292 -11.250 -6.346 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.673 -10.623 -7.224 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.066 -10.682 -9.307 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.097 -11.763 -8.326 1.00 0.00 H new ATOM 0 HE ARG A 53 -3.626 -13.452 -8.743 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -5.173 -10.311 -9.196 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -6.688 -11.011 -9.775 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.576 -14.344 -9.488 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -6.916 -13.284 -9.940 1.00 0.00 H new ATOM 784 N TYR A 54 -5.145 -9.816 -5.017 1.00 0.00 N ATOM 785 CA TYR A 54 -6.538 -9.949 -4.607 1.00 0.00 C ATOM 786 C TYR A 54 -6.938 -8.820 -3.662 1.00 0.00 C ATOM 787 O TYR A 54 -6.092 -8.230 -2.990 1.00 0.00 O ATOM 788 CB TYR A 54 -6.765 -11.301 -3.929 1.00 0.00 C ATOM 789 CG TYR A 54 -6.283 -12.478 -4.747 1.00 0.00 C ATOM 790 CD1 TYR A 54 -4.948 -12.863 -4.727 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.162 -13.205 -5.540 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.503 -13.937 -5.473 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.726 -14.281 -6.289 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.396 -14.643 -6.252 1.00 0.00 C ATOM 795 OH TYR A 54 -4.957 -15.714 -6.996 1.00 0.00 O ATOM 0 H TYR A 54 -4.626 -10.694 -5.038 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.160 -9.889 -5.500 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.254 -11.305 -2.966 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.829 -11.422 -3.726 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.246 -12.313 -4.118 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.204 -12.924 -5.572 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.462 -14.222 -5.447 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.423 -14.835 -6.900 1.00 0.00 H new ATOM 0 HH TYR A 54 -5.711 -16.102 -7.487 1.00 0.00 H new ATOM 805 N SER A 55 -8.233 -8.526 -3.616 1.00 0.00 N ATOM 806 CA SER A 55 -8.746 -7.466 -2.757 1.00 0.00 C ATOM 807 C SER A 55 -8.897 -7.957 -1.320 1.00 0.00 C ATOM 808 O SER A 55 -8.777 -7.181 -0.371 1.00 0.00 O ATOM 809 CB SER A 55 -10.093 -6.964 -3.280 1.00 0.00 C ATOM 810 OG SER A 55 -10.972 -8.043 -3.546 1.00 0.00 O ATOM 0 H SER A 55 -8.946 -9.007 -4.164 1.00 0.00 H new ATOM 0 HA SER A 55 -8.030 -6.644 -2.769 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.545 -6.295 -2.547 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.940 -6.383 -4.190 1.00 0.00 H new ATOM 0 HG SER A 55 -11.826 -7.695 -3.877 1.00 0.00 H new ATOM 816 N ASP A 56 -9.161 -9.250 -1.168 1.00 0.00 N ATOM 817 CA ASP A 56 -9.328 -9.846 0.152 1.00 0.00 C ATOM 818 C ASP A 56 -8.007 -10.415 0.662 1.00 0.00 C ATOM 819 O ASP A 56 -7.986 -11.252 1.565 1.00 0.00 O ATOM 820 CB ASP A 56 -10.388 -10.948 0.108 1.00 0.00 C ATOM 821 CG ASP A 56 -11.034 -11.185 1.459 1.00 0.00 C ATOM 822 OD1 ASP A 56 -11.808 -10.314 1.907 1.00 0.00 O ATOM 823 OD2 ASP A 56 -10.764 -12.241 2.069 1.00 0.00 O ATOM 0 H ASP A 56 -9.264 -9.905 -1.943 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.656 -9.064 0.837 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -11.157 -10.680 -0.617 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.931 -11.874 -0.240 1.00 0.00 H new ATOM 828 N LYS A 57 -6.906 -9.956 0.077 1.00 0.00 N ATOM 829 CA LYS A 57 -5.580 -10.418 0.471 1.00 0.00 C ATOM 830 C LYS A 57 -4.789 -9.296 1.137 1.00 0.00 C ATOM 831 O LYS A 57 -4.076 -9.522 2.115 1.00 0.00 O ATOM 832 CB LYS A 57 -4.817 -10.941 -0.747 1.00 0.00 C ATOM 833 CG LYS A 57 -5.173 -12.369 -1.122 1.00 0.00 C ATOM 834 CD LYS A 57 -4.683 -13.358 -0.077 1.00 0.00 C ATOM 835 CE LYS A 57 -5.077 -14.784 -0.431 1.00 0.00 C ATOM 836 NZ LYS A 57 -4.812 -15.727 0.690 1.00 0.00 N ATOM 0 H LYS A 57 -6.906 -9.264 -0.672 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.703 -11.228 1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.018 -10.290 -1.598 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.747 -10.883 -0.547 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.254 -12.459 -1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.734 -12.613 -2.089 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.599 -13.290 0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.098 -13.096 0.896 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.136 -14.815 -0.689 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.524 -15.105 -1.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.094 -16.688 0.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.798 -15.717 0.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.359 -15.436 1.525 1.00 0.00 H new ATOM 850 N HIS A 58 -4.922 -8.086 0.602 1.00 0.00 N ATOM 851 CA HIS A 58 -4.220 -6.929 1.147 1.00 0.00 C ATOM 852 C HIS A 58 -5.209 -5.894 1.674 1.00 0.00 C ATOM 853 O HIS A 58 -4.860 -4.730 1.865 1.00 0.00 O ATOM 854 CB HIS A 58 -3.326 -6.299 0.079 1.00 0.00 C ATOM 855 CG HIS A 58 -4.088 -5.610 -1.011 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.116 -6.064 -2.313 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.855 -4.495 -0.986 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.866 -5.257 -3.042 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.326 -4.297 -2.261 1.00 0.00 N ATOM 0 H HIS A 58 -5.508 -7.881 -0.207 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.599 -7.268 1.976 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.658 -5.580 0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.699 -7.074 -0.362 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.633 -6.893 -2.659 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.059 -3.876 -0.124 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.068 -5.364 -4.097 1.00 0.00 H new ATOM 867 N ASN A 59 -6.444 -6.326 1.907 1.00 0.00 N ATOM 868 CA ASN A 59 -7.483 -5.436 2.411 1.00 0.00 C ATOM 869 C ASN A 59 -7.659 -4.230 1.493 1.00 0.00 C ATOM 870 O ASN A 59 -7.635 -3.085 1.944 1.00 0.00 O ATOM 871 CB ASN A 59 -7.140 -4.968 3.827 1.00 0.00 C ATOM 872 CG ASN A 59 -6.847 -6.124 4.763 1.00 0.00 C ATOM 873 OD1 ASN A 59 -5.607 -6.599 4.747 1.00 0.00 O flip ATOM 874 ND2 ASN A 59 -7.726 -6.585 5.492 1.00 0.00 N flip ATOM 0 H ASN A 59 -6.750 -7.287 1.755 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.421 -5.991 2.436 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.274 -4.307 3.788 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -7.970 -4.384 4.225 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -8.666 -6.189 5.471 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -7.514 -7.363 6.117 1.00 0.00 H new ATOM 881 N CYS A 60 -7.837 -4.496 0.204 1.00 0.00 N ATOM 882 CA CYS A 60 -8.017 -3.435 -0.779 1.00 0.00 C ATOM 883 C CYS A 60 -9.145 -2.494 -0.363 1.00 0.00 C ATOM 884 O CYS A 60 -10.294 -2.901 -0.190 1.00 0.00 O ATOM 885 CB CYS A 60 -8.317 -4.031 -2.156 1.00 0.00 C ATOM 886 SG CYS A 60 -8.278 -2.819 -3.515 1.00 0.00 S ATOM 0 H CYS A 60 -7.860 -5.439 -0.185 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.091 -2.863 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.593 -4.818 -2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.300 -4.501 -2.130 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.469 -3.235 -4.444 1.00 0.00 H new ATOM 891 N PRO A 61 -8.811 -1.206 -0.199 1.00 0.00 N ATOM 892 CA PRO A 61 -9.780 -0.181 0.198 1.00 0.00 C ATOM 893 C PRO A 61 -10.790 0.120 -0.905 1.00 0.00 C ATOM 894 O PRO A 61 -11.937 0.472 -0.631 1.00 0.00 O ATOM 895 CB PRO A 61 -8.907 1.046 0.473 1.00 0.00 C ATOM 896 CG PRO A 61 -7.687 0.836 -0.355 1.00 0.00 C ATOM 897 CD PRO A 61 -7.460 -0.650 -0.388 1.00 0.00 C ATOM 0 HA PRO A 61 -10.378 -0.495 1.053 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.420 1.967 0.196 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.658 1.126 1.531 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.825 1.232 -1.361 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.829 1.352 0.076 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.023 -0.969 -1.334 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.780 -0.970 0.401 1.00 0.00 H new ATOM 905 N TYR A 62 -10.355 -0.021 -2.153 1.00 0.00 N ATOM 906 CA TYR A 62 -11.220 0.238 -3.297 1.00 0.00 C ATOM 907 C TYR A 62 -12.592 -0.399 -3.098 1.00 0.00 C ATOM 908 O TYR A 62 -12.811 -1.142 -2.141 1.00 0.00 O ATOM 909 CB TYR A 62 -10.579 -0.297 -4.579 1.00 0.00 C ATOM 910 CG TYR A 62 -10.621 0.682 -5.731 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.136 1.976 -5.586 1.00 0.00 C ATOM 912 CD2 TYR A 62 -11.147 0.314 -6.963 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.173 2.874 -6.635 1.00 0.00 C ATOM 914 CE2 TYR A 62 -11.187 1.205 -8.018 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.699 2.484 -7.849 1.00 0.00 C ATOM 916 OH TYR A 62 -10.739 3.375 -8.897 1.00 0.00 O ATOM 0 H TYR A 62 -9.409 -0.313 -2.397 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.349 1.317 -3.385 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.541 -0.560 -4.374 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.088 -1.215 -4.874 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.723 2.285 -4.637 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.531 -0.686 -7.098 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.792 3.876 -6.505 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.598 0.902 -8.970 1.00 0.00 H new ATOM 0 HH TYR A 62 -11.138 2.941 -9.680 1.00 0.00 H new ATOM 926 N ASP A 63 -13.512 -0.104 -4.009 1.00 0.00 N ATOM 927 CA ASP A 63 -14.863 -0.648 -3.937 1.00 0.00 C ATOM 928 C ASP A 63 -15.307 -1.184 -5.294 1.00 0.00 C ATOM 929 O ASP A 63 -16.392 -1.752 -5.424 1.00 0.00 O ATOM 930 CB ASP A 63 -15.842 0.423 -3.453 1.00 0.00 C ATOM 931 CG ASP A 63 -15.397 1.824 -3.824 1.00 0.00 C ATOM 932 OD1 ASP A 63 -14.612 2.420 -3.058 1.00 0.00 O ATOM 933 OD2 ASP A 63 -15.836 2.326 -4.881 1.00 0.00 O ATOM 0 H ASP A 63 -13.347 0.510 -4.807 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.858 -1.473 -3.225 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -16.826 0.232 -3.881 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -15.947 0.353 -2.370 1.00 0.00 H new