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 100:sc= 0.74 USER MOD Set 1.2: A 44 CYS SG : rot -80:sc= -1.23 USER MOD Set 1.3: A 46 ASN : amide:sc= -2.35 X(o=-17,f=-17) USER MOD Set 1.4: A 58 HIS : no HE2:sc= -14.3! C(o=-17!,f=-24!) USER MOD Set 1.5: A 60 CYS SG : rot 129:sc= 0.0344 USER MOD Set 2.1: A 28 CYS SG : rot 149:sc= 0.372! USER MOD Set 2.2: A 31 CYS SG : rot -57:sc= 0.82 USER MOD Set 2.3: A 49 CYS SG : rot -120:sc= -4.93! USER MOD Set 2.4: A 52 HIS :FLIP no HE2:sc= -0.579 F(o=-6,f=-4.3) USER MOD Single : A 30 MET CE :methyl 171:sc= -1.43 (180deg=-1.82) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -21:sc= 0.969 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc=-0.00752 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 ASN :FLIP amide:sc= -0.136 F(o=-2.2!,f=-0.14) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 359 N ARG A 27 8.481 -3.188 -5.967 1.00 0.00 N ATOM 360 CA ARG A 27 8.253 -4.124 -4.873 1.00 0.00 C ATOM 361 C ARG A 27 6.804 -4.063 -4.398 1.00 0.00 C ATOM 362 O ARG A 27 6.166 -3.010 -4.449 1.00 0.00 O ATOM 363 CB ARG A 27 9.196 -3.820 -3.708 1.00 0.00 C ATOM 364 CG ARG A 27 10.508 -4.585 -3.770 1.00 0.00 C ATOM 365 CD ARG A 27 11.299 -4.438 -2.480 1.00 0.00 C ATOM 366 NE ARG A 27 12.740 -4.508 -2.711 1.00 0.00 N ATOM 367 CZ ARG A 27 13.408 -5.648 -2.850 1.00 0.00 C ATOM 368 NH1 ARG A 27 12.768 -6.807 -2.783 1.00 0.00 N ATOM 369 NH2 ARG A 27 14.718 -5.629 -3.058 1.00 0.00 N ATOM 0 HA ARG A 27 8.455 -5.130 -5.241 1.00 0.00 H new ATOM 0 HB2 ARG A 27 9.409 -2.751 -3.694 1.00 0.00 H new ATOM 0 HB3 ARG A 27 8.691 -4.057 -2.772 1.00 0.00 H new ATOM 0 HG2 ARG A 27 10.307 -5.640 -3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.104 -4.221 -4.607 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.053 -3.486 -2.010 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.005 -5.223 -1.783 1.00 0.00 H new ATOM 0 HE ARG A 27 13.262 -3.634 -2.769 1.00 0.00 H new ATOM 0 HH11 ARG A 27 11.761 -6.825 -2.624 1.00 0.00 H new ATOM 0 HH12 ARG A 27 13.283 -7.681 -2.890 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.213 -4.739 -3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.230 -6.505 -3.165 1.00 0.00 H new ATOM 383 N CYS A 28 6.289 -5.198 -3.938 1.00 0.00 N ATOM 384 CA CYS A 28 4.915 -5.275 -3.455 1.00 0.00 C ATOM 385 C CYS A 28 4.622 -4.148 -2.469 1.00 0.00 C ATOM 386 O CYS A 28 5.508 -3.697 -1.743 1.00 0.00 O ATOM 387 CB CYS A 28 4.662 -6.629 -2.789 1.00 0.00 C ATOM 388 SG CYS A 28 2.906 -6.971 -2.444 1.00 0.00 S ATOM 0 H CYS A 28 6.803 -6.078 -3.889 1.00 0.00 H new ATOM 0 HA CYS A 28 4.248 -5.168 -4.311 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.055 -7.417 -3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.220 -6.672 -1.854 1.00 0.00 H new ATOM 0 HG CYS A 28 2.690 -8.251 -2.520 1.00 0.00 H new ATOM 393 N PHE A 29 3.371 -3.698 -2.449 1.00 0.00 N ATOM 394 CA PHE A 29 2.960 -2.623 -1.553 1.00 0.00 C ATOM 395 C PHE A 29 2.314 -3.185 -0.291 1.00 0.00 C ATOM 396 O PHE A 29 1.813 -2.437 0.548 1.00 0.00 O ATOM 397 CB PHE A 29 1.984 -1.683 -2.264 1.00 0.00 C ATOM 398 CG PHE A 29 0.781 -1.330 -1.437 1.00 0.00 C ATOM 399 CD1 PHE A 29 -0.142 -2.301 -1.084 1.00 0.00 C ATOM 400 CD2 PHE A 29 0.574 -0.028 -1.013 1.00 0.00 C ATOM 401 CE1 PHE A 29 -1.250 -1.980 -0.322 1.00 0.00 C ATOM 402 CE2 PHE A 29 -0.532 0.300 -0.251 1.00 0.00 C ATOM 403 CZ PHE A 29 -1.445 -0.677 0.094 1.00 0.00 C ATOM 0 H PHE A 29 2.625 -4.061 -3.043 1.00 0.00 H new ATOM 0 HA PHE A 29 3.850 -2.062 -1.266 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.508 -0.767 -2.538 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.653 -2.150 -3.192 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.006 -3.321 -1.408 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.285 0.740 -1.281 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.962 -2.746 -0.052 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.682 1.319 0.074 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.310 -0.423 0.688 1.00 0.00 H new ATOM 413 N MET A 30 2.329 -4.508 -0.164 1.00 0.00 N ATOM 414 CA MET A 30 1.746 -5.170 0.997 1.00 0.00 C ATOM 415 C MET A 30 2.800 -5.974 1.752 1.00 0.00 C ATOM 416 O MET A 30 2.896 -5.894 2.977 1.00 0.00 O ATOM 417 CB MET A 30 0.601 -6.089 0.564 1.00 0.00 C ATOM 418 CG MET A 30 0.340 -7.231 1.532 1.00 0.00 C ATOM 419 SD MET A 30 0.148 -6.669 3.235 1.00 0.00 S ATOM 420 CE MET A 30 -1.622 -6.837 3.449 1.00 0.00 C ATOM 0 H MET A 30 2.738 -5.142 -0.850 1.00 0.00 H new ATOM 0 HA MET A 30 1.355 -4.402 1.664 1.00 0.00 H new ATOM 0 HB2 MET A 30 -0.309 -5.498 0.459 1.00 0.00 H new ATOM 0 HB3 MET A 30 0.829 -6.501 -0.419 1.00 0.00 H new ATOM 0 HG2 MET A 30 -0.561 -7.763 1.226 1.00 0.00 H new ATOM 0 HG3 MET A 30 1.164 -7.942 1.479 1.00 0.00 H new ATOM 0 HE1 MET A 30 -1.878 -6.681 4.497 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.135 -6.095 2.836 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.932 -7.837 3.144 1.00 0.00 H new ATOM 430 N CYS A 31 3.589 -6.747 1.013 1.00 0.00 N ATOM 431 CA CYS A 31 4.636 -7.565 1.613 1.00 0.00 C ATOM 432 C CYS A 31 6.016 -6.976 1.331 1.00 0.00 C ATOM 433 O CYS A 31 6.996 -7.321 1.991 1.00 0.00 O ATOM 434 CB CYS A 31 4.562 -8.997 1.078 1.00 0.00 C ATOM 435 SG CYS A 31 4.890 -9.141 -0.708 1.00 0.00 S ATOM 0 H CYS A 31 3.523 -6.824 -0.002 1.00 0.00 H new ATOM 0 HA CYS A 31 4.479 -7.578 2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.280 -9.613 1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.572 -9.401 1.289 1.00 0.00 H new ATOM 0 HG CYS A 31 4.056 -8.390 -1.364 1.00 0.00 H new ATOM 440 N ARG A 32 6.082 -6.086 0.346 1.00 0.00 N ATOM 441 CA ARG A 32 7.341 -5.449 -0.024 1.00 0.00 C ATOM 442 C ARG A 32 8.324 -6.473 -0.583 1.00 0.00 C ATOM 443 O ARG A 32 9.451 -6.595 -0.102 1.00 0.00 O ATOM 444 CB ARG A 32 7.955 -4.744 1.187 1.00 0.00 C ATOM 445 CG ARG A 32 7.083 -3.636 1.754 1.00 0.00 C ATOM 446 CD ARG A 32 5.983 -4.193 2.644 1.00 0.00 C ATOM 447 NE ARG A 32 5.528 -3.215 3.628 1.00 0.00 N ATOM 448 CZ ARG A 32 6.144 -2.995 4.785 1.00 0.00 C ATOM 449 NH1 ARG A 32 7.235 -3.679 5.099 1.00 0.00 N ATOM 450 NH2 ARG A 32 5.669 -2.088 5.629 1.00 0.00 N ATOM 0 H ARG A 32 5.280 -5.790 -0.210 1.00 0.00 H new ATOM 0 HA ARG A 32 7.133 -4.711 -0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.145 -5.481 1.968 1.00 0.00 H new ATOM 0 HB3 ARG A 32 8.920 -4.325 0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 32 7.700 -2.943 2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.639 -3.067 0.937 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.141 -4.505 2.027 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.348 -5.082 3.158 1.00 0.00 H new ATOM 0 HE ARG A 32 4.692 -2.671 3.416 1.00 0.00 H new ATOM 0 HH11 ARG A 32 7.604 -4.376 4.452 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.706 -3.508 5.988 1.00 0.00 H new ATOM 0 HH21 ARG A 32 4.830 -1.559 5.390 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.142 -1.920 6.517 1.00 0.00 H new ATOM 464 N LYS A 33 7.890 -7.208 -1.601 1.00 0.00 N ATOM 465 CA LYS A 33 8.731 -8.221 -2.228 1.00 0.00 C ATOM 466 C LYS A 33 9.089 -7.824 -3.656 1.00 0.00 C ATOM 467 O LYS A 33 8.272 -7.247 -4.374 1.00 0.00 O ATOM 468 CB LYS A 33 8.019 -9.576 -2.226 1.00 0.00 C ATOM 469 CG LYS A 33 8.707 -10.625 -3.083 1.00 0.00 C ATOM 470 CD LYS A 33 7.767 -11.768 -3.427 1.00 0.00 C ATOM 471 CE LYS A 33 8.320 -12.625 -4.555 1.00 0.00 C ATOM 472 NZ LYS A 33 9.494 -13.429 -4.116 1.00 0.00 N ATOM 0 H LYS A 33 6.960 -7.121 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 33 9.652 -8.301 -1.651 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.954 -9.942 -1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.998 -9.441 -2.582 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.072 -10.164 -4.001 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.577 -11.015 -2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.606 -12.387 -2.544 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.796 -11.367 -3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.539 -13.292 -4.921 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.609 -11.985 -5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.842 -13.999 -4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.249 -12.792 -3.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.212 -14.058 -3.337 1.00 0.00 H new ATOM 486 N LYS A 34 10.314 -8.139 -4.064 1.00 0.00 N ATOM 487 CA LYS A 34 10.780 -7.818 -5.408 1.00 0.00 C ATOM 488 C LYS A 34 9.898 -8.481 -6.462 1.00 0.00 C ATOM 489 O LYS A 34 9.966 -9.692 -6.669 1.00 0.00 O ATOM 490 CB LYS A 34 12.232 -8.266 -5.587 1.00 0.00 C ATOM 491 CG LYS A 34 13.034 -7.373 -6.518 1.00 0.00 C ATOM 492 CD LYS A 34 12.898 -7.812 -7.966 1.00 0.00 C ATOM 493 CE LYS A 34 13.752 -9.036 -8.260 1.00 0.00 C ATOM 494 NZ LYS A 34 15.131 -8.661 -8.680 1.00 0.00 N ATOM 0 H LYS A 34 11.002 -8.617 -3.482 1.00 0.00 H new ATOM 0 HA LYS A 34 10.721 -6.737 -5.538 1.00 0.00 H new ATOM 0 HB2 LYS A 34 12.719 -8.290 -4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 34 12.244 -9.285 -5.975 1.00 0.00 H new ATOM 0 HG2 LYS A 34 12.695 -6.342 -6.416 1.00 0.00 H new ATOM 0 HG3 LYS A 34 14.084 -7.393 -6.228 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.853 -8.035 -8.183 1.00 0.00 H new ATOM 0 HD3 LYS A 34 13.193 -6.995 -8.624 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.801 -9.666 -7.372 1.00 0.00 H new ATOM 0 HE3 LYS A 34 13.281 -9.628 -9.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 15.682 -9.522 -8.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 15.086 -8.080 -9.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 15.590 -8.118 -7.921 1.00 0.00 H new ATOM 508 N VAL A 35 9.072 -7.678 -7.126 1.00 0.00 N ATOM 509 CA VAL A 35 8.179 -8.187 -8.160 1.00 0.00 C ATOM 510 C VAL A 35 8.746 -7.926 -9.551 1.00 0.00 C ATOM 511 O VAL A 35 8.639 -8.766 -10.444 1.00 0.00 O ATOM 512 CB VAL A 35 6.782 -7.548 -8.059 1.00 0.00 C ATOM 513 CG1 VAL A 35 6.218 -7.716 -6.656 1.00 0.00 C ATOM 514 CG2 VAL A 35 6.839 -6.078 -8.446 1.00 0.00 C ATOM 0 H VAL A 35 9.003 -6.673 -6.966 1.00 0.00 H new ATOM 0 HA VAL A 35 8.091 -9.262 -8.002 1.00 0.00 H new ATOM 0 HB VAL A 35 6.117 -8.058 -8.756 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.230 -7.258 -6.604 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.139 -8.777 -6.420 1.00 0.00 H new ATOM 0 HG13 VAL A 35 6.880 -7.233 -5.937 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.843 -5.643 -8.369 1.00 0.00 H new ATOM 0 HG22 VAL A 35 7.518 -5.551 -7.776 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.197 -5.985 -9.471 1.00 0.00 H new ATOM 524 N GLY A 36 9.349 -6.754 -9.729 1.00 0.00 N ATOM 525 CA GLY A 36 9.924 -6.403 -11.014 1.00 0.00 C ATOM 526 C GLY A 36 8.939 -6.569 -12.155 1.00 0.00 C ATOM 527 O GLY A 36 8.089 -5.707 -12.381 1.00 0.00 O ATOM 0 H GLY A 36 9.449 -6.042 -9.006 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.270 -5.370 -10.984 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.799 -7.026 -11.200 1.00 0.00 H new ATOM 531 N LEU A 37 9.054 -7.679 -12.876 1.00 0.00 N ATOM 532 CA LEU A 37 8.167 -7.954 -14.001 1.00 0.00 C ATOM 533 C LEU A 37 6.898 -8.659 -13.534 1.00 0.00 C ATOM 534 O LEU A 37 5.832 -8.506 -14.133 1.00 0.00 O ATOM 535 CB LEU A 37 8.886 -8.812 -15.044 1.00 0.00 C ATOM 536 CG LEU A 37 9.865 -8.076 -15.960 1.00 0.00 C ATOM 537 CD1 LEU A 37 9.123 -7.102 -16.861 1.00 0.00 C ATOM 538 CD2 LEU A 37 10.919 -7.348 -15.138 1.00 0.00 C ATOM 0 H LEU A 37 9.752 -8.402 -12.702 1.00 0.00 H new ATOM 0 HA LEU A 37 7.887 -7.002 -14.452 1.00 0.00 H new ATOM 0 HB2 LEU A 37 9.429 -9.601 -14.524 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.134 -9.299 -15.665 1.00 0.00 H new ATOM 0 HG LEU A 37 10.367 -8.811 -16.589 1.00 0.00 H new ATOM 0 HD11 LEU A 37 9.836 -6.588 -17.506 1.00 0.00 H new ATOM 0 HD12 LEU A 37 8.407 -7.648 -17.475 1.00 0.00 H new ATOM 0 HD13 LEU A 37 8.594 -6.371 -16.249 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.607 -6.830 -15.806 1.00 0.00 H new ATOM 0 HD22 LEU A 37 10.434 -6.624 -14.484 1.00 0.00 H new ATOM 0 HD23 LEU A 37 11.472 -8.068 -14.535 1.00 0.00 H new ATOM 550 N THR A 38 7.017 -9.431 -12.458 1.00 0.00 N ATOM 551 CA THR A 38 5.880 -10.159 -11.910 1.00 0.00 C ATOM 552 C THR A 38 5.044 -9.267 -10.998 1.00 0.00 C ATOM 553 O THR A 38 4.460 -9.734 -10.022 1.00 0.00 O ATOM 554 CB THR A 38 6.335 -11.399 -11.118 1.00 0.00 C ATOM 555 OG1 THR A 38 7.174 -11.003 -10.027 1.00 0.00 O ATOM 556 CG2 THR A 38 7.087 -12.369 -12.017 1.00 0.00 C ATOM 0 H THR A 38 7.890 -9.568 -11.949 1.00 0.00 H new ATOM 0 HA THR A 38 5.273 -10.480 -12.757 1.00 0.00 H new ATOM 0 HB THR A 38 5.448 -11.901 -10.730 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.540 -10.111 -10.203 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.398 -13.237 -11.436 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.436 -12.691 -12.830 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.966 -11.875 -12.431 1.00 0.00 H new ATOM 564 N GLY A 39 4.992 -7.979 -11.325 1.00 0.00 N ATOM 565 CA GLY A 39 4.224 -7.042 -10.525 1.00 0.00 C ATOM 566 C GLY A 39 2.745 -7.074 -10.854 1.00 0.00 C ATOM 567 O GLY A 39 2.354 -7.487 -11.946 1.00 0.00 O ATOM 0 H GLY A 39 5.467 -7.568 -12.129 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.363 -7.272 -9.469 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.607 -6.034 -10.685 1.00 0.00 H new ATOM 571 N PHE A 40 1.920 -6.640 -9.907 1.00 0.00 N ATOM 572 CA PHE A 40 0.475 -6.623 -10.101 1.00 0.00 C ATOM 573 C PHE A 40 -0.112 -5.271 -9.705 1.00 0.00 C ATOM 574 O PHE A 40 0.035 -4.829 -8.566 1.00 0.00 O ATOM 575 CB PHE A 40 -0.183 -7.737 -9.284 1.00 0.00 C ATOM 576 CG PHE A 40 -1.290 -8.442 -10.014 1.00 0.00 C ATOM 577 CD1 PHE A 40 -2.577 -7.927 -10.014 1.00 0.00 C ATOM 578 CD2 PHE A 40 -1.045 -9.620 -10.700 1.00 0.00 C ATOM 579 CE1 PHE A 40 -3.597 -8.574 -10.684 1.00 0.00 C ATOM 580 CE2 PHE A 40 -2.061 -10.272 -11.373 1.00 0.00 C ATOM 581 CZ PHE A 40 -3.339 -9.747 -11.366 1.00 0.00 C ATOM 0 H PHE A 40 2.227 -6.295 -8.998 1.00 0.00 H new ATOM 0 HA PHE A 40 0.274 -6.790 -11.159 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.576 -8.466 -9.001 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.579 -7.314 -8.361 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.785 -7.009 -9.484 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -0.048 -10.034 -10.709 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -4.596 -8.163 -10.675 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -1.856 -11.190 -11.903 1.00 0.00 H new ATOM 0 HZ PHE A 40 -4.135 -10.253 -11.893 1.00 0.00 H new ATOM 591 N ASP A 41 -0.776 -4.621 -10.654 1.00 0.00 N ATOM 592 CA ASP A 41 -1.385 -3.319 -10.405 1.00 0.00 C ATOM 593 C ASP A 41 -2.850 -3.473 -10.008 1.00 0.00 C ATOM 594 O ASP A 41 -3.674 -3.933 -10.799 1.00 0.00 O ATOM 595 CB ASP A 41 -1.271 -2.433 -11.647 1.00 0.00 C ATOM 596 CG ASP A 41 -1.442 -0.962 -11.325 1.00 0.00 C ATOM 597 OD1 ASP A 41 -1.029 -0.543 -10.223 1.00 0.00 O ATOM 598 OD2 ASP A 41 -1.990 -0.228 -12.175 1.00 0.00 O ATOM 0 H ASP A 41 -0.906 -4.974 -11.602 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.851 -2.846 -9.581 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.298 -2.589 -12.113 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -2.025 -2.733 -12.374 1.00 0.00 H new ATOM 603 N CYS A 42 -3.168 -3.084 -8.777 1.00 0.00 N ATOM 604 CA CYS A 42 -4.532 -3.179 -8.273 1.00 0.00 C ATOM 605 C CYS A 42 -5.340 -1.942 -8.654 1.00 0.00 C ATOM 606 O CYS A 42 -4.785 -0.941 -9.108 1.00 0.00 O ATOM 607 CB CYS A 42 -4.526 -3.350 -6.753 1.00 0.00 C ATOM 608 SG CYS A 42 -6.142 -3.812 -6.050 1.00 0.00 S ATOM 0 H CYS A 42 -2.498 -2.700 -8.110 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.001 -4.052 -8.728 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.795 -4.113 -6.487 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.195 -2.418 -6.295 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.166 -5.092 -5.822 1.00 0.00 H new ATOM 613 N ARG A 43 -6.654 -2.018 -8.465 1.00 0.00 N ATOM 614 CA ARG A 43 -7.538 -0.906 -8.789 1.00 0.00 C ATOM 615 C ARG A 43 -7.313 0.263 -7.834 1.00 0.00 C ATOM 616 O ARG A 43 -7.519 1.422 -8.196 1.00 0.00 O ATOM 617 CB ARG A 43 -9.000 -1.354 -8.728 1.00 0.00 C ATOM 618 CG ARG A 43 -9.311 -2.538 -9.628 1.00 0.00 C ATOM 619 CD ARG A 43 -9.672 -2.088 -11.035 1.00 0.00 C ATOM 620 NE ARG A 43 -10.267 -3.168 -11.819 1.00 0.00 N ATOM 621 CZ ARG A 43 -9.556 -4.070 -12.486 1.00 0.00 C ATOM 622 NH1 ARG A 43 -8.231 -4.023 -12.464 1.00 0.00 N ATOM 623 NH2 ARG A 43 -10.170 -5.022 -13.177 1.00 0.00 N ATOM 0 H ARG A 43 -7.129 -2.839 -8.089 1.00 0.00 H new ATOM 0 HA ARG A 43 -7.308 -0.575 -9.802 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -9.249 -1.615 -7.699 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -9.640 -0.517 -9.008 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.448 -3.203 -9.668 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.136 -3.111 -9.205 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.370 -1.252 -10.981 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -8.777 -1.724 -11.540 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.284 -3.233 -11.856 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.755 -3.293 -11.934 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -7.687 -4.717 -12.977 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.189 -5.062 -13.196 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.623 -5.714 -13.689 1.00 0.00 H new ATOM 637 N CYS A 44 -6.890 -0.049 -6.614 1.00 0.00 N ATOM 638 CA CYS A 44 -6.638 0.974 -5.606 1.00 0.00 C ATOM 639 C CYS A 44 -5.415 1.810 -5.974 1.00 0.00 C ATOM 640 O CYS A 44 -5.046 2.737 -5.255 1.00 0.00 O ATOM 641 CB CYS A 44 -6.435 0.329 -4.234 1.00 0.00 C ATOM 642 SG CYS A 44 -4.982 -0.766 -4.135 1.00 0.00 S ATOM 0 H CYS A 44 -6.714 -1.003 -6.299 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.507 1.631 -5.566 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.336 1.115 -3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.326 -0.244 -3.978 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.276 -1.924 -4.648 1.00 0.00 H new ATOM 647 N GLY A 45 -4.792 1.473 -7.099 1.00 0.00 N ATOM 648 CA GLY A 45 -3.618 2.202 -7.542 1.00 0.00 C ATOM 649 C GLY A 45 -2.371 1.818 -6.771 1.00 0.00 C ATOM 650 O GLY A 45 -1.605 2.682 -6.346 1.00 0.00 O ATOM 0 H GLY A 45 -5.079 0.709 -7.711 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.457 2.014 -8.604 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.795 3.272 -7.431 1.00 0.00 H new ATOM 654 N ASN A 46 -2.168 0.517 -6.587 1.00 0.00 N ATOM 655 CA ASN A 46 -1.006 0.021 -5.858 1.00 0.00 C ATOM 656 C ASN A 46 -0.353 -1.140 -6.603 1.00 0.00 C ATOM 657 O ASN A 46 -0.880 -1.625 -7.605 1.00 0.00 O ATOM 658 CB ASN A 46 -1.412 -0.425 -4.452 1.00 0.00 C ATOM 659 CG ASN A 46 -1.384 0.716 -3.453 1.00 0.00 C ATOM 660 OD1 ASN A 46 -0.504 1.576 -3.501 1.00 0.00 O ATOM 661 ND2 ASN A 46 -2.350 0.728 -2.542 1.00 0.00 N ATOM 0 H ASN A 46 -2.792 -0.212 -6.932 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.283 0.833 -5.779 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -2.415 -0.851 -4.484 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -0.740 -1.215 -4.116 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -2.383 1.471 -1.844 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -3.059 -0.006 -2.540 1.00 0.00 H new ATOM 668 N LEU A 47 0.798 -1.580 -6.106 1.00 0.00 N ATOM 669 CA LEU A 47 1.524 -2.685 -6.723 1.00 0.00 C ATOM 670 C LEU A 47 1.576 -3.891 -5.791 1.00 0.00 C ATOM 671 O LEU A 47 1.754 -3.747 -4.581 1.00 0.00 O ATOM 672 CB LEU A 47 2.944 -2.247 -7.088 1.00 0.00 C ATOM 673 CG LEU A 47 3.909 -3.363 -7.490 1.00 0.00 C ATOM 674 CD1 LEU A 47 3.460 -4.015 -8.788 1.00 0.00 C ATOM 675 CD2 LEU A 47 5.324 -2.822 -7.624 1.00 0.00 C ATOM 0 H LEU A 47 1.248 -1.189 -5.278 1.00 0.00 H new ATOM 0 HA LEU A 47 0.994 -2.973 -7.631 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.883 -1.534 -7.910 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.369 -1.716 -6.236 1.00 0.00 H new ATOM 0 HG LEU A 47 3.904 -4.121 -6.707 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.159 -4.807 -9.058 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.464 -4.439 -8.657 1.00 0.00 H new ATOM 0 HD13 LEU A 47 3.434 -3.267 -9.581 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.997 -3.630 -7.911 1.00 0.00 H new ATOM 0 HD22 LEU A 47 5.345 -2.044 -8.387 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.645 -2.403 -6.670 1.00 0.00 H new ATOM 687 N PHE A 48 1.421 -5.081 -6.362 1.00 0.00 N ATOM 688 CA PHE A 48 1.451 -6.313 -5.583 1.00 0.00 C ATOM 689 C PHE A 48 2.240 -7.398 -6.310 1.00 0.00 C ATOM 690 O PHE A 48 2.358 -7.379 -7.536 1.00 0.00 O ATOM 691 CB PHE A 48 0.028 -6.801 -5.306 1.00 0.00 C ATOM 692 CG PHE A 48 -0.822 -5.793 -4.586 1.00 0.00 C ATOM 693 CD1 PHE A 48 -1.464 -4.783 -5.284 1.00 0.00 C ATOM 694 CD2 PHE A 48 -0.980 -5.857 -3.211 1.00 0.00 C ATOM 695 CE1 PHE A 48 -2.245 -3.855 -4.624 1.00 0.00 C ATOM 696 CE2 PHE A 48 -1.761 -4.931 -2.545 1.00 0.00 C ATOM 697 CZ PHE A 48 -2.395 -3.929 -3.253 1.00 0.00 C ATOM 0 H PHE A 48 1.273 -5.218 -7.362 1.00 0.00 H new ATOM 0 HA PHE A 48 1.946 -6.102 -4.635 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.450 -7.058 -6.251 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.075 -7.715 -4.713 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -1.352 -4.721 -6.356 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.487 -6.639 -2.653 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -2.738 -3.071 -5.180 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.875 -4.991 -1.473 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.007 -3.205 -2.736 1.00 0.00 H new ATOM 707 N CYS A 49 2.780 -8.341 -5.546 1.00 0.00 N ATOM 708 CA CYS A 49 3.559 -9.434 -6.116 1.00 0.00 C ATOM 709 C CYS A 49 2.648 -10.567 -6.580 1.00 0.00 C ATOM 710 O CYS A 49 3.070 -11.719 -6.672 1.00 0.00 O ATOM 711 CB CYS A 49 4.563 -9.961 -5.089 1.00 0.00 C ATOM 712 SG CYS A 49 3.797 -10.707 -3.614 1.00 0.00 S ATOM 0 H CYS A 49 2.693 -8.371 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 49 4.100 -9.049 -6.980 1.00 0.00 H new ATOM 0 HB2 CYS A 49 5.201 -10.703 -5.569 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.209 -9.141 -4.774 1.00 0.00 H new ATOM 0 HG CYS A 49 4.178 -10.060 -2.553 1.00 0.00 H new ATOM 717 N GLY A 50 1.396 -10.230 -6.872 1.00 0.00 N ATOM 718 CA GLY A 50 0.445 -11.229 -7.324 1.00 0.00 C ATOM 719 C GLY A 50 -0.125 -12.046 -6.181 1.00 0.00 C ATOM 720 O GLY A 50 -1.272 -12.491 -6.238 1.00 0.00 O ATOM 0 H GLY A 50 1.023 -9.283 -6.804 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.369 -10.737 -7.856 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.933 -11.896 -8.035 1.00 0.00 H new ATOM 724 N LEU A 51 0.676 -12.244 -5.141 1.00 0.00 N ATOM 725 CA LEU A 51 0.246 -13.015 -3.979 1.00 0.00 C ATOM 726 C LEU A 51 -0.782 -12.239 -3.162 1.00 0.00 C ATOM 727 O LEU A 51 -1.583 -12.825 -2.433 1.00 0.00 O ATOM 728 CB LEU A 51 1.448 -13.369 -3.103 1.00 0.00 C ATOM 729 CG LEU A 51 2.600 -14.092 -3.804 1.00 0.00 C ATOM 730 CD1 LEU A 51 3.921 -13.781 -3.119 1.00 0.00 C ATOM 731 CD2 LEU A 51 2.350 -15.593 -3.830 1.00 0.00 C ATOM 0 H LEU A 51 1.627 -11.882 -5.078 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.218 -13.934 -4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.836 -12.450 -2.664 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.101 -13.993 -2.280 1.00 0.00 H new ATOM 0 HG LEU A 51 2.656 -13.735 -4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 51 4.729 -14.304 -3.631 1.00 0.00 H new ATOM 0 HD12 LEU A 51 4.105 -12.707 -3.153 1.00 0.00 H new ATOM 0 HD13 LEU A 51 3.878 -14.109 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.179 -16.091 -4.332 1.00 0.00 H new ATOM 0 HD22 LEU A 51 2.267 -15.966 -2.809 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.424 -15.798 -4.367 1.00 0.00 H new ATOM 743 N HIS A 52 -0.755 -10.916 -3.289 1.00 0.00 N ATOM 744 CA HIS A 52 -1.686 -10.059 -2.564 1.00 0.00 C ATOM 745 C HIS A 52 -2.544 -9.248 -3.531 1.00 0.00 C ATOM 746 O HIS A 52 -3.429 -8.500 -3.114 1.00 0.00 O ATOM 747 CB HIS A 52 -0.925 -9.119 -1.628 1.00 0.00 C ATOM 748 CG HIS A 52 -0.157 -9.833 -0.558 1.00 0.00 C ATOM 749 ND1 HIS A 52 -0.565 -10.378 0.611 1.00 0.00 N flip ATOM 750 CD2 HIS A 52 1.203 -10.049 -0.626 1.00 0.00 C flip ATOM 751 CE1 HIS A 52 0.543 -10.910 1.222 1.00 0.00 C flip ATOM 752 NE2 HIS A 52 1.598 -10.699 0.455 1.00 0.00 N flip ATOM 0 H HIS A 52 -0.099 -10.414 -3.887 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.342 -10.697 -1.971 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -0.236 -8.513 -2.216 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -1.632 -8.434 -1.161 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -1.519 -10.391 0.972 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.845 -9.736 -1.436 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.551 -11.418 2.175 1.00 0.00 H new ATOM 760 N ARG A 53 -2.274 -9.400 -4.823 1.00 0.00 N ATOM 761 CA ARG A 53 -3.020 -8.680 -5.849 1.00 0.00 C ATOM 762 C ARG A 53 -4.499 -8.592 -5.485 1.00 0.00 C ATOM 763 O ARG A 53 -5.122 -7.540 -5.626 1.00 0.00 O ATOM 764 CB ARG A 53 -2.857 -9.369 -7.205 1.00 0.00 C ATOM 765 CG ARG A 53 -3.431 -10.776 -7.247 1.00 0.00 C ATOM 766 CD ARG A 53 -2.971 -11.529 -8.485 1.00 0.00 C ATOM 767 NE ARG A 53 -3.777 -12.721 -8.731 1.00 0.00 N ATOM 768 CZ ARG A 53 -3.394 -13.717 -9.523 1.00 0.00 C ATOM 769 NH1 ARG A 53 -2.222 -13.663 -10.141 1.00 0.00 N ATOM 770 NH2 ARG A 53 -4.183 -14.769 -9.697 1.00 0.00 N ATOM 0 H ARG A 53 -1.545 -10.015 -5.185 1.00 0.00 H new ATOM 0 HA ARG A 53 -2.619 -7.668 -5.912 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -3.343 -8.765 -7.971 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.797 -9.410 -7.457 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.126 -11.321 -6.354 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -4.520 -10.726 -7.234 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.025 -10.870 -9.351 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.926 -11.816 -8.367 1.00 0.00 H new ATOM 0 HE ARG A 53 -4.684 -12.793 -8.270 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.612 -12.856 -10.009 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.930 -14.429 -10.748 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -5.085 -14.814 -9.223 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -3.888 -15.533 -10.305 1.00 0.00 H new ATOM 784 N TYR A 54 -5.055 -9.704 -5.017 1.00 0.00 N ATOM 785 CA TYR A 54 -6.461 -9.754 -4.635 1.00 0.00 C ATOM 786 C TYR A 54 -6.826 -8.570 -3.745 1.00 0.00 C ATOM 787 O TYR A 54 -5.978 -7.740 -3.418 1.00 0.00 O ATOM 788 CB TYR A 54 -6.769 -11.065 -3.911 1.00 0.00 C ATOM 789 CG TYR A 54 -6.368 -12.297 -4.692 1.00 0.00 C ATOM 790 CD1 TYR A 54 -5.053 -12.746 -4.693 1.00 0.00 C ATOM 791 CD2 TYR A 54 -7.305 -13.012 -5.428 1.00 0.00 C ATOM 792 CE1 TYR A 54 -4.683 -13.869 -5.405 1.00 0.00 C ATOM 793 CE2 TYR A 54 -6.943 -14.138 -6.142 1.00 0.00 C ATOM 794 CZ TYR A 54 -5.631 -14.562 -6.128 1.00 0.00 C ATOM 795 OH TYR A 54 -5.266 -15.683 -6.838 1.00 0.00 O ATOM 0 H TYR A 54 -4.553 -10.583 -4.893 1.00 0.00 H new ATOM 0 HA TYR A 54 -7.060 -9.700 -5.544 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.253 -11.070 -2.951 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.837 -11.111 -3.699 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -4.308 -12.207 -4.127 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -8.333 -12.682 -5.442 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -3.656 -14.203 -5.396 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.684 -14.683 -6.708 1.00 0.00 H new ATOM 0 HH TYR A 54 -6.052 -16.054 -7.291 1.00 0.00 H new ATOM 805 N SER A 55 -8.095 -8.500 -3.355 1.00 0.00 N ATOM 806 CA SER A 55 -8.575 -7.418 -2.504 1.00 0.00 C ATOM 807 C SER A 55 -8.595 -7.845 -1.040 1.00 0.00 C ATOM 808 O SER A 55 -7.976 -7.208 -0.187 1.00 0.00 O ATOM 809 CB SER A 55 -9.975 -6.982 -2.939 1.00 0.00 C ATOM 810 OG SER A 55 -10.833 -8.099 -3.090 1.00 0.00 O ATOM 0 H SER A 55 -8.809 -9.180 -3.615 1.00 0.00 H new ATOM 0 HA SER A 55 -7.891 -6.576 -2.609 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.392 -6.297 -2.201 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.913 -6.437 -3.881 1.00 0.00 H new ATOM 0 HG SER A 55 -11.722 -7.794 -3.367 1.00 0.00 H new ATOM 816 N ASP A 56 -9.310 -8.928 -0.756 1.00 0.00 N ATOM 817 CA ASP A 56 -9.411 -9.443 0.605 1.00 0.00 C ATOM 818 C ASP A 56 -8.057 -9.945 1.098 1.00 0.00 C ATOM 819 O ASP A 56 -7.916 -10.354 2.250 1.00 0.00 O ATOM 820 CB ASP A 56 -10.442 -10.571 0.671 1.00 0.00 C ATOM 821 CG ASP A 56 -10.687 -11.048 2.089 1.00 0.00 C ATOM 822 OD1 ASP A 56 -10.542 -10.232 3.023 1.00 0.00 O ATOM 823 OD2 ASP A 56 -11.022 -12.239 2.265 1.00 0.00 O ATOM 0 H ASP A 56 -9.828 -9.467 -1.450 1.00 0.00 H new ATOM 0 HA ASP A 56 -9.734 -8.628 1.253 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -11.382 -10.226 0.239 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.100 -11.408 0.063 1.00 0.00 H new ATOM 828 N LYS A 57 -7.063 -9.911 0.216 1.00 0.00 N ATOM 829 CA LYS A 57 -5.720 -10.362 0.560 1.00 0.00 C ATOM 830 C LYS A 57 -4.932 -9.252 1.248 1.00 0.00 C ATOM 831 O LYS A 57 -4.269 -9.482 2.260 1.00 0.00 O ATOM 832 CB LYS A 57 -4.978 -10.826 -0.695 1.00 0.00 C ATOM 833 CG LYS A 57 -5.315 -12.247 -1.112 1.00 0.00 C ATOM 834 CD LYS A 57 -4.754 -13.263 -0.131 1.00 0.00 C ATOM 835 CE LYS A 57 -5.603 -14.525 -0.089 1.00 0.00 C ATOM 836 NZ LYS A 57 -5.221 -15.412 1.044 1.00 0.00 N ATOM 0 H LYS A 57 -7.163 -9.576 -0.742 1.00 0.00 H new ATOM 0 HA LYS A 57 -5.812 -11.200 1.251 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.214 -10.150 -1.517 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.905 -10.753 -0.520 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.397 -12.361 -1.177 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.914 -12.440 -2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.733 -13.519 -0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -4.707 -12.822 0.865 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.655 -14.253 0.001 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.494 -15.068 -1.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.822 -16.261 1.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.225 -15.693 0.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.349 -14.903 1.942 1.00 0.00 H new ATOM 850 N HIS A 58 -5.011 -8.046 0.694 1.00 0.00 N ATOM 851 CA HIS A 58 -4.307 -6.899 1.256 1.00 0.00 C ATOM 852 C HIS A 58 -5.293 -5.858 1.776 1.00 0.00 C ATOM 853 O HIS A 58 -4.940 -4.695 1.966 1.00 0.00 O ATOM 854 CB HIS A 58 -3.391 -6.271 0.205 1.00 0.00 C ATOM 855 CG HIS A 58 -4.131 -5.569 -0.892 1.00 0.00 C ATOM 856 ND1 HIS A 58 -4.140 -6.014 -2.198 1.00 0.00 N ATOM 857 CD2 HIS A 58 -4.891 -4.450 -0.872 1.00 0.00 C ATOM 858 CE1 HIS A 58 -4.873 -5.197 -2.933 1.00 0.00 C ATOM 859 NE2 HIS A 58 -5.340 -4.240 -2.153 1.00 0.00 N ATOM 0 H HIS A 58 -5.555 -7.838 -0.143 1.00 0.00 H new ATOM 0 HA HIS A 58 -3.701 -7.249 2.092 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.724 -5.561 0.694 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.765 -7.049 -0.231 1.00 0.00 H new ATOM 0 HD1 HIS A 58 -3.657 -6.844 -2.542 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -5.105 -3.836 -0.010 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -5.059 -5.295 -3.992 1.00 0.00 H new ATOM 867 N ASN A 59 -6.532 -6.284 2.002 1.00 0.00 N ATOM 868 CA ASN A 59 -7.569 -5.387 2.499 1.00 0.00 C ATOM 869 C ASN A 59 -7.719 -4.171 1.589 1.00 0.00 C ATOM 870 O ASN A 59 -7.674 -3.030 2.048 1.00 0.00 O ATOM 871 CB ASN A 59 -7.243 -4.936 3.924 1.00 0.00 C ATOM 872 CG ASN A 59 -7.012 -6.104 4.862 1.00 0.00 C ATOM 873 OD1 ASN A 59 -5.884 -6.784 4.693 1.00 0.00 O flip ATOM 874 ND2 ASN A 59 -7.838 -6.392 5.728 1.00 0.00 N flip ATOM 0 H ASN A 59 -6.842 -7.244 1.849 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.513 -5.932 2.505 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -6.354 -4.305 3.908 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -8.061 -4.324 4.305 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -8.692 -5.841 5.822 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -7.669 -7.181 6.352 1.00 0.00 H new ATOM 881 N CYS A 60 -7.898 -4.424 0.297 1.00 0.00 N ATOM 882 CA CYS A 60 -8.054 -3.352 -0.678 1.00 0.00 C ATOM 883 C CYS A 60 -9.174 -2.401 -0.265 1.00 0.00 C ATOM 884 O CYS A 60 -10.326 -2.797 -0.090 1.00 0.00 O ATOM 885 CB CYS A 60 -8.348 -3.932 -2.063 1.00 0.00 C ATOM 886 SG CYS A 60 -8.291 -2.707 -3.410 1.00 0.00 S ATOM 0 H CYS A 60 -7.939 -5.363 -0.099 1.00 0.00 H new ATOM 0 HA CYS A 60 -7.120 -2.791 -0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -7.628 -4.722 -2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -9.335 -4.395 -2.049 1.00 0.00 H new ATOM 0 HG CYS A 60 -7.519 -3.143 -4.361 1.00 0.00 H new ATOM 891 N PRO A 61 -8.828 -1.115 -0.106 1.00 0.00 N ATOM 892 CA PRO A 61 -9.789 -0.080 0.287 1.00 0.00 C ATOM 893 C PRO A 61 -10.796 0.226 -0.816 1.00 0.00 C ATOM 894 O PRO A 61 -11.959 0.526 -0.544 1.00 0.00 O ATOM 895 CB PRO A 61 -8.906 1.141 0.558 1.00 0.00 C ATOM 896 CG PRO A 61 -7.687 0.917 -0.270 1.00 0.00 C ATOM 897 CD PRO A 61 -7.473 -0.571 -0.298 1.00 0.00 C ATOM 0 HA PRO A 61 -10.390 -0.387 1.143 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.411 2.065 0.277 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -8.657 1.223 1.616 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.822 1.311 -1.277 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -6.825 1.427 0.159 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -7.040 -0.897 -1.244 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -6.795 -0.894 0.492 1.00 0.00 H new ATOM 905 N TYR A 62 -10.343 0.147 -2.063 1.00 0.00 N ATOM 906 CA TYR A 62 -11.204 0.417 -3.208 1.00 0.00 C ATOM 907 C TYR A 62 -12.552 -0.281 -3.052 1.00 0.00 C ATOM 908 O TYR A 62 -12.750 -1.075 -2.132 1.00 0.00 O ATOM 909 CB TYR A 62 -10.527 -0.040 -4.501 1.00 0.00 C ATOM 910 CG TYR A 62 -10.525 1.012 -5.587 1.00 0.00 C ATOM 911 CD1 TYR A 62 -10.089 2.305 -5.329 1.00 0.00 C ATOM 912 CD2 TYR A 62 -10.961 0.712 -6.872 1.00 0.00 C ATOM 913 CE1 TYR A 62 -10.086 3.270 -6.318 1.00 0.00 C ATOM 914 CE2 TYR A 62 -10.960 1.669 -7.868 1.00 0.00 C ATOM 915 CZ TYR A 62 -10.522 2.947 -7.586 1.00 0.00 C ATOM 916 OH TYR A 62 -10.522 3.904 -8.575 1.00 0.00 O ATOM 0 H TYR A 62 -9.384 -0.102 -2.306 1.00 0.00 H new ATOM 0 HA TYR A 62 -11.375 1.492 -3.256 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -9.498 -0.326 -4.281 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -11.033 -0.931 -4.871 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -9.746 2.561 -4.337 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -11.307 -0.286 -7.096 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -9.744 4.271 -6.099 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -11.300 1.419 -8.862 1.00 0.00 H new ATOM 0 HH TYR A 62 -10.858 3.513 -9.409 1.00 0.00 H new ATOM 926 N ASP A 63 -13.475 0.021 -3.959 1.00 0.00 N ATOM 927 CA ASP A 63 -14.804 -0.578 -3.925 1.00 0.00 C ATOM 928 C ASP A 63 -15.228 -1.038 -5.316 1.00 0.00 C ATOM 929 O ASP A 63 -16.398 -1.341 -5.552 1.00 0.00 O ATOM 930 CB ASP A 63 -15.823 0.420 -3.373 1.00 0.00 C ATOM 931 CG ASP A 63 -17.049 -0.262 -2.799 1.00 0.00 C ATOM 932 OD1 ASP A 63 -17.515 -1.250 -3.403 1.00 0.00 O ATOM 933 OD2 ASP A 63 -17.544 0.194 -1.746 1.00 0.00 O ATOM 0 H ASP A 63 -13.327 0.677 -4.726 1.00 0.00 H new ATOM 0 HA ASP A 63 -14.767 -1.448 -3.269 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -15.352 1.025 -2.599 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -16.128 1.100 -4.168 1.00 0.00 H new