USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 497 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 83 ASN : amide:sc= -1.32 K(o=-3.8,f=-6!) USER MOD Set 1.2: A 86 GLN : amide:sc= -2.47! C(o=-3.8!,f=-2.6!) USER MOD Set 2.1: A 34 THR OG1 : rot 170:sc= -3.97! USER MOD Set 2.2: A 80 HIS : no HD1:sc= -8! C(o=-12!,f=-22!) USER MOD Set 3.1: A 64 GLN : amide:sc= 0.155 K(o=0.68,f=-1.2!) USER MOD Set 3.2: A 65 THR OG1 : rot -47:sc= 0.525 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -2.38 X(o=-2.4,f=-2.4!) USER MOD Single : A 39 MET CE :methyl 168:sc= -0.217 (180deg=-0.836) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -0.839 K(o=-0.84,f=-0.15) USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.406 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 78:sc= 0.88 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 51:sc= 1.19 USER MOD Single : A 66 GLN : amide:sc= -0.259 X(o=-0.26,f=-0.055) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 77 ASN : amide:sc= -0.0636 X(o=-0.064,f=-0.43) USER MOD Single : A 79 SER OG : rot 115:sc= -6.6! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 353 N LEU A 21 -2.073 0.054 -6.304 1.00 0.00 N ATOM 354 CA LEU A 21 -1.447 0.498 -5.025 1.00 0.00 C ATOM 355 C LEU A 21 -0.431 1.611 -5.293 1.00 0.00 C ATOM 356 O LEU A 21 0.503 1.442 -6.052 1.00 0.00 O ATOM 357 CB LEU A 21 -0.749 -0.745 -4.473 1.00 0.00 C ATOM 358 CG LEU A 21 -0.860 -0.761 -2.949 1.00 0.00 C ATOM 359 CD1 LEU A 21 -1.364 -2.131 -2.487 1.00 0.00 C ATOM 360 CD2 LEU A 21 0.517 -0.494 -2.335 1.00 0.00 C ATOM 0 HA LEU A 21 -2.179 0.899 -4.324 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.202 -1.644 -4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.299 -0.748 -4.771 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.559 0.011 -2.629 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.443 -2.142 -1.400 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.344 -2.325 -2.924 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.665 -2.903 -2.808 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.439 -0.505 -1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.215 -1.267 -2.657 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.879 0.481 -2.663 1.00 0.00 H new ATOM 372 N ILE A 22 -0.605 2.747 -4.677 1.00 0.00 N ATOM 373 CA ILE A 22 0.352 3.870 -4.896 1.00 0.00 C ATOM 374 C ILE A 22 0.850 4.411 -3.553 1.00 0.00 C ATOM 375 O ILE A 22 0.085 4.600 -2.628 1.00 0.00 O ATOM 376 CB ILE A 22 -0.453 4.936 -5.640 1.00 0.00 C ATOM 377 CG1 ILE A 22 0.368 6.226 -5.724 1.00 0.00 C ATOM 378 CG2 ILE A 22 -1.756 5.211 -4.886 1.00 0.00 C ATOM 379 CD1 ILE A 22 -0.019 6.996 -6.988 1.00 0.00 C ATOM 0 H ILE A 22 -1.368 2.947 -4.031 1.00 0.00 H new ATOM 0 HA ILE A 22 1.233 3.559 -5.458 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.683 4.583 -6.645 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.190 6.841 -4.842 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.432 5.992 -5.740 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.330 5.971 -5.416 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.341 4.293 -4.823 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.527 5.565 -3.881 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.565 7.914 -7.048 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.182 6.380 -7.865 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.080 7.243 -6.953 1.00 0.00 H new ATOM 391 N ALA A 23 2.125 4.662 -3.441 1.00 0.00 N ATOM 392 CA ALA A 23 2.670 5.191 -2.158 1.00 0.00 C ATOM 393 C ALA A 23 3.453 6.483 -2.408 1.00 0.00 C ATOM 394 O ALA A 23 4.236 6.577 -3.332 1.00 0.00 O ATOM 395 CB ALA A 23 3.599 4.093 -1.640 1.00 0.00 C ATOM 0 H ALA A 23 2.813 4.524 -4.181 1.00 0.00 H new ATOM 0 HA ALA A 23 1.883 5.430 -1.443 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.042 4.407 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.029 3.176 -1.487 1.00 0.00 H new ATOM 0 HB3 ALA A 23 4.390 3.912 -2.368 1.00 0.00 H new ATOM 401 N LYS A 24 3.248 7.479 -1.590 1.00 0.00 N ATOM 402 CA LYS A 24 3.981 8.763 -1.782 1.00 0.00 C ATOM 403 C LYS A 24 4.896 9.033 -0.585 1.00 0.00 C ATOM 404 O LYS A 24 4.520 8.833 0.553 1.00 0.00 O ATOM 405 CB LYS A 24 2.892 9.832 -1.878 1.00 0.00 C ATOM 406 CG LYS A 24 3.457 11.077 -2.564 1.00 0.00 C ATOM 407 CD LYS A 24 3.973 10.705 -3.956 1.00 0.00 C ATOM 408 CE LYS A 24 3.665 11.839 -4.936 1.00 0.00 C ATOM 409 NZ LYS A 24 4.996 12.364 -5.347 1.00 0.00 N ATOM 0 H LYS A 24 2.606 7.460 -0.798 1.00 0.00 H new ATOM 0 HA LYS A 24 4.615 8.748 -2.669 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.040 9.449 -2.440 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.528 10.086 -0.882 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.685 11.843 -2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.265 11.499 -1.966 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.047 10.523 -3.920 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.504 9.781 -4.294 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.101 11.476 -5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.063 12.616 -4.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.868 13.146 -6.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 5.507 12.709 -4.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.544 11.605 -5.799 1.00 0.00 H new ATOM 423 N VAL A 25 6.096 9.482 -0.833 1.00 0.00 N ATOM 424 CA VAL A 25 7.035 9.762 0.292 1.00 0.00 C ATOM 425 C VAL A 25 7.066 11.262 0.596 1.00 0.00 C ATOM 426 O VAL A 25 7.138 12.085 -0.295 1.00 0.00 O ATOM 427 CB VAL A 25 8.400 9.287 -0.204 1.00 0.00 C ATOM 428 CG1 VAL A 25 8.261 7.899 -0.832 1.00 0.00 C ATOM 429 CG2 VAL A 25 8.931 10.268 -1.250 1.00 0.00 C ATOM 0 H VAL A 25 6.467 9.667 -1.765 1.00 0.00 H new ATOM 0 HA VAL A 25 6.738 9.259 1.212 1.00 0.00 H new ATOM 0 HB VAL A 25 9.094 9.238 0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.235 7.561 -1.186 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.882 7.199 -0.087 1.00 0.00 H new ATOM 0 HG13 VAL A 25 7.567 7.947 -1.671 1.00 0.00 H new ATOM 0 HG21 VAL A 25 9.905 9.930 -1.604 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.236 10.317 -2.089 1.00 0.00 H new ATOM 0 HG23 VAL A 25 9.031 11.257 -0.803 1.00 0.00 H new ATOM 439 N GLU A 26 7.013 11.624 1.849 1.00 0.00 N ATOM 440 CA GLU A 26 7.041 13.071 2.209 1.00 0.00 C ATOM 441 C GLU A 26 8.342 13.409 2.940 1.00 0.00 C ATOM 442 O GLU A 26 9.052 12.535 3.400 1.00 0.00 O ATOM 443 CB GLU A 26 5.839 13.271 3.133 1.00 0.00 C ATOM 444 CG GLU A 26 5.635 14.766 3.388 1.00 0.00 C ATOM 445 CD GLU A 26 4.155 15.040 3.664 1.00 0.00 C ATOM 446 OE1 GLU A 26 3.741 14.860 4.797 1.00 0.00 O ATOM 447 OE2 GLU A 26 3.463 15.425 2.737 1.00 0.00 O ATOM 0 H GLU A 26 6.952 10.981 2.639 1.00 0.00 H new ATOM 0 HA GLU A 26 6.994 13.716 1.332 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.944 12.843 2.681 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.001 12.749 4.076 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.239 15.087 4.236 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.967 15.342 2.524 1.00 0.00 H new ATOM 511 N ILE A 32 11.376 10.392 5.868 1.00 0.00 N ATOM 512 CA ILE A 32 10.633 9.893 4.677 1.00 0.00 C ATOM 513 C ILE A 32 9.484 8.994 5.102 1.00 0.00 C ATOM 514 O ILE A 32 9.664 7.816 5.341 1.00 0.00 O ATOM 515 CB ILE A 32 11.612 9.068 3.842 1.00 0.00 C ATOM 516 CG1 ILE A 32 12.966 8.926 4.544 1.00 0.00 C ATOM 517 CG2 ILE A 32 11.797 9.739 2.490 1.00 0.00 C ATOM 518 CD1 ILE A 32 13.433 7.478 4.411 1.00 0.00 C ATOM 0 HA ILE A 32 10.228 10.734 4.114 1.00 0.00 H new ATOM 0 HB ILE A 32 11.201 8.067 3.712 1.00 0.00 H new ATOM 0 HG12 ILE A 32 13.696 9.602 4.098 1.00 0.00 H new ATOM 0 HG13 ILE A 32 12.878 9.200 5.595 1.00 0.00 H new ATOM 0 HG21 ILE A 32 12.494 9.157 1.887 1.00 0.00 H new ATOM 0 HG22 ILE A 32 10.836 9.798 1.978 1.00 0.00 H new ATOM 0 HG23 ILE A 32 12.193 10.744 2.634 1.00 0.00 H new ATOM 0 HD11 ILE A 32 14.397 7.360 4.906 1.00 0.00 H new ATOM 0 HD12 ILE A 32 12.703 6.816 4.876 1.00 0.00 H new ATOM 0 HD13 ILE A 32 13.533 7.224 3.356 1.00 0.00 H new ATOM 530 N LYS A 33 8.304 9.520 5.184 1.00 0.00 N ATOM 531 CA LYS A 33 7.163 8.662 5.574 1.00 0.00 C ATOM 532 C LYS A 33 6.403 8.216 4.324 1.00 0.00 C ATOM 533 O LYS A 33 6.254 8.964 3.379 1.00 0.00 O ATOM 534 CB LYS A 33 6.285 9.533 6.472 1.00 0.00 C ATOM 535 CG LYS A 33 7.156 10.224 7.521 1.00 0.00 C ATOM 536 CD LYS A 33 6.402 10.287 8.852 1.00 0.00 C ATOM 537 CE LYS A 33 5.137 11.130 8.682 1.00 0.00 C ATOM 538 NZ LYS A 33 5.513 12.488 9.164 1.00 0.00 N ATOM 0 H LYS A 33 8.080 10.498 5.000 1.00 0.00 H new ATOM 0 HA LYS A 33 7.480 7.758 6.094 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.759 10.277 5.873 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.526 8.922 6.960 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.092 9.680 7.647 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.414 11.230 7.189 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.140 9.282 9.182 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.039 10.720 9.623 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.816 11.155 7.641 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.309 10.721 9.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.696 13.125 9.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.807 12.434 10.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.299 12.855 8.590 1.00 0.00 H new ATOM 552 N THR A 34 5.932 6.999 4.304 1.00 0.00 N ATOM 553 CA THR A 34 5.196 6.511 3.102 1.00 0.00 C ATOM 554 C THR A 34 3.685 6.644 3.304 1.00 0.00 C ATOM 555 O THR A 34 3.105 6.008 4.159 1.00 0.00 O ATOM 556 CB THR A 34 5.594 5.039 2.967 1.00 0.00 C ATOM 557 OG1 THR A 34 6.866 4.954 2.343 1.00 0.00 O ATOM 558 CG2 THR A 34 4.558 4.300 2.118 1.00 0.00 C ATOM 0 H THR A 34 6.024 6.324 5.063 1.00 0.00 H new ATOM 0 HA THR A 34 5.442 7.086 2.209 1.00 0.00 H new ATOM 0 HB THR A 34 5.639 4.582 3.956 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.196 4.033 2.398 1.00 0.00 H new ATOM 0 HG21 THR A 34 4.845 3.253 2.024 1.00 0.00 H new ATOM 0 HG22 THR A 34 3.581 4.367 2.596 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.509 4.753 1.128 1.00 0.00 H new ATOM 566 N VAL A 35 3.045 7.461 2.514 1.00 0.00 N ATOM 567 CA VAL A 35 1.570 7.627 2.654 1.00 0.00 C ATOM 568 C VAL A 35 0.852 6.899 1.515 1.00 0.00 C ATOM 569 O VAL A 35 1.023 7.219 0.356 1.00 0.00 O ATOM 570 CB VAL A 35 1.329 9.135 2.567 1.00 0.00 C ATOM 571 CG1 VAL A 35 2.077 9.704 1.360 1.00 0.00 C ATOM 572 CG2 VAL A 35 -0.170 9.401 2.407 1.00 0.00 C ATOM 0 H VAL A 35 3.478 8.020 1.779 1.00 0.00 H new ATOM 0 HA VAL A 35 1.192 7.211 3.588 1.00 0.00 H new ATOM 0 HB VAL A 35 1.691 9.614 3.477 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.905 10.779 1.299 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.144 9.513 1.471 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.715 9.226 0.450 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.344 10.475 2.345 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.529 8.922 1.496 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -0.705 8.996 3.266 1.00 0.00 H new ATOM 582 N ILE A 36 0.051 5.920 1.836 1.00 0.00 N ATOM 583 CA ILE A 36 -0.674 5.170 0.770 1.00 0.00 C ATOM 584 C ILE A 36 -2.081 5.744 0.583 1.00 0.00 C ATOM 585 O ILE A 36 -2.924 5.642 1.452 1.00 0.00 O ATOM 586 CB ILE A 36 -0.741 3.730 1.276 1.00 0.00 C ATOM 587 CG1 ILE A 36 0.679 3.170 1.402 1.00 0.00 C ATOM 588 CG2 ILE A 36 -1.539 2.877 0.288 1.00 0.00 C ATOM 589 CD1 ILE A 36 0.627 1.783 2.045 1.00 0.00 C ATOM 0 H ILE A 36 -0.133 5.607 2.789 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.175 5.238 -0.197 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.230 3.709 2.250 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.146 3.109 0.419 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.293 3.839 2.005 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.586 1.850 0.650 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -2.549 3.276 0.196 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -1.051 2.896 -0.686 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.638 1.385 2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.178 1.858 3.035 1.00 0.00 H new ATOM 0 HD13 ILE A 36 0.028 1.116 1.424 1.00 0.00 H new ATOM 601 N VAL A 37 -2.342 6.346 -0.545 1.00 0.00 N ATOM 602 CA VAL A 37 -3.694 6.925 -0.786 1.00 0.00 C ATOM 603 C VAL A 37 -4.652 5.840 -1.287 1.00 0.00 C ATOM 604 O VAL A 37 -5.831 6.074 -1.464 1.00 0.00 O ATOM 605 CB VAL A 37 -3.484 7.992 -1.862 1.00 0.00 C ATOM 606 CG1 VAL A 37 -2.477 9.028 -1.362 1.00 0.00 C ATOM 607 CG2 VAL A 37 -2.948 7.331 -3.134 1.00 0.00 C ATOM 0 H VAL A 37 -1.677 6.462 -1.310 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.131 7.342 0.121 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.432 8.484 -2.079 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -2.327 9.789 -2.128 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.858 9.497 -0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.528 8.538 -1.146 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.798 8.089 -3.902 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.999 6.841 -2.917 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.665 6.591 -3.490 1.00 0.00 H new ATOM 617 N ASN A 38 -4.154 4.656 -1.517 1.00 0.00 N ATOM 618 CA ASN A 38 -5.037 3.559 -2.006 1.00 0.00 C ATOM 619 C ASN A 38 -5.490 2.681 -0.836 1.00 0.00 C ATOM 620 O ASN A 38 -6.224 1.729 -1.010 1.00 0.00 O ATOM 621 CB ASN A 38 -4.171 2.754 -2.974 1.00 0.00 C ATOM 622 CG ASN A 38 -5.047 1.762 -3.739 1.00 0.00 C ATOM 623 OD1 ASN A 38 -4.811 0.570 -3.702 1.00 0.00 O ATOM 624 ND2 ASN A 38 -6.057 2.205 -4.438 1.00 0.00 N ATOM 0 H ASN A 38 -3.175 4.401 -1.388 1.00 0.00 H new ATOM 0 HA ASN A 38 -5.939 3.940 -2.485 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.668 3.424 -3.671 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.394 2.221 -2.426 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -6.647 1.551 -4.952 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.256 3.205 -4.470 1.00 0.00 H new ATOM 631 N MET A 39 -5.059 2.995 0.356 1.00 0.00 N ATOM 632 CA MET A 39 -5.468 2.176 1.534 1.00 0.00 C ATOM 633 C MET A 39 -6.993 2.057 1.589 1.00 0.00 C ATOM 634 O MET A 39 -7.534 1.001 1.852 1.00 0.00 O ATOM 635 CB MET A 39 -4.947 2.943 2.749 1.00 0.00 C ATOM 636 CG MET A 39 -3.439 2.720 2.886 1.00 0.00 C ATOM 637 SD MET A 39 -3.102 1.789 4.401 1.00 0.00 S ATOM 638 CE MET A 39 -2.466 0.290 3.610 1.00 0.00 C ATOM 0 H MET A 39 -4.443 3.781 0.565 1.00 0.00 H new ATOM 0 HA MET A 39 -5.071 1.162 1.491 1.00 0.00 H new ATOM 0 HB2 MET A 39 -5.160 4.006 2.639 1.00 0.00 H new ATOM 0 HB3 MET A 39 -5.458 2.607 3.651 1.00 0.00 H new ATOM 0 HG2 MET A 39 -3.061 2.176 2.020 1.00 0.00 H new ATOM 0 HG3 MET A 39 -2.920 3.678 2.912 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.997 -0.346 4.360 1.00 0.00 H new ATOM 0 HE2 MET A 39 -3.288 -0.250 3.139 1.00 0.00 H new ATOM 0 HE3 MET A 39 -1.730 0.562 2.853 1.00 0.00 H new ATOM 648 N VAL A 40 -7.690 3.132 1.340 1.00 0.00 N ATOM 649 CA VAL A 40 -9.180 3.080 1.378 1.00 0.00 C ATOM 650 C VAL A 40 -9.703 2.153 0.277 1.00 0.00 C ATOM 651 O VAL A 40 -10.631 1.395 0.480 1.00 0.00 O ATOM 652 CB VAL A 40 -9.631 4.519 1.127 1.00 0.00 C ATOM 653 CG1 VAL A 40 -11.154 4.561 0.992 1.00 0.00 C ATOM 654 CG2 VAL A 40 -9.200 5.399 2.302 1.00 0.00 C ATOM 0 H VAL A 40 -7.293 4.043 1.112 1.00 0.00 H new ATOM 0 HA VAL A 40 -9.558 2.694 2.325 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.175 4.888 0.208 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.475 5.587 0.813 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -11.463 3.933 0.156 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.611 4.193 1.910 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -9.521 6.426 2.125 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -9.657 5.030 3.220 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -8.115 5.370 2.400 1.00 0.00 H new ATOM 664 N ASP A 41 -9.114 2.206 -0.886 1.00 0.00 N ATOM 665 CA ASP A 41 -9.578 1.327 -1.997 1.00 0.00 C ATOM 666 C ASP A 41 -9.327 -0.143 -1.649 1.00 0.00 C ATOM 667 O ASP A 41 -10.194 -0.982 -1.792 1.00 0.00 O ATOM 668 CB ASP A 41 -8.739 1.741 -3.207 1.00 0.00 C ATOM 669 CG ASP A 41 -9.592 2.585 -4.155 1.00 0.00 C ATOM 670 OD1 ASP A 41 -10.682 2.966 -3.760 1.00 0.00 O ATOM 671 OD2 ASP A 41 -9.142 2.836 -5.261 1.00 0.00 O ATOM 0 H ASP A 41 -8.332 2.819 -1.115 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.646 1.431 -2.186 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -7.868 2.309 -2.881 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.367 0.857 -3.725 1.00 0.00 H new ATOM 676 N VAL A 42 -8.147 -0.460 -1.191 1.00 0.00 N ATOM 677 CA VAL A 42 -7.841 -1.876 -0.832 1.00 0.00 C ATOM 678 C VAL A 42 -8.747 -2.337 0.312 1.00 0.00 C ATOM 679 O VAL A 42 -9.296 -3.421 0.283 1.00 0.00 O ATOM 680 CB VAL A 42 -6.379 -1.865 -0.388 1.00 0.00 C ATOM 681 CG1 VAL A 42 -5.992 -3.252 0.128 1.00 0.00 C ATOM 682 CG2 VAL A 42 -5.489 -1.498 -1.578 1.00 0.00 C ATOM 0 H VAL A 42 -7.381 0.199 -1.050 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.008 -2.559 -1.665 1.00 0.00 H new ATOM 0 HB VAL A 42 -6.246 -1.131 0.407 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -4.949 -3.244 0.445 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -6.626 -3.515 0.974 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -6.124 -3.986 -0.667 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -4.446 -1.490 -1.263 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -5.622 -2.232 -2.372 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.764 -0.510 -1.947 1.00 0.00 H new ATOM 692 N ALA A 43 -8.910 -1.522 1.319 1.00 0.00 N ATOM 693 CA ALA A 43 -9.782 -1.914 2.463 1.00 0.00 C ATOM 694 C ALA A 43 -11.185 -2.255 1.962 1.00 0.00 C ATOM 695 O ALA A 43 -11.844 -3.137 2.477 1.00 0.00 O ATOM 696 CB ALA A 43 -9.819 -0.687 3.373 1.00 0.00 C ATOM 0 H ALA A 43 -8.477 -0.602 1.399 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.409 -2.795 2.985 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.443 -0.897 4.241 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -8.808 -0.448 3.702 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.232 0.160 2.825 1.00 0.00 H new ATOM 702 N LYS A 44 -11.644 -1.566 0.957 1.00 0.00 N ATOM 703 CA LYS A 44 -13.003 -1.849 0.415 1.00 0.00 C ATOM 704 C LYS A 44 -13.060 -3.277 -0.132 1.00 0.00 C ATOM 705 O LYS A 44 -14.060 -3.958 -0.017 1.00 0.00 O ATOM 706 CB LYS A 44 -13.200 -0.834 -0.711 1.00 0.00 C ATOM 707 CG LYS A 44 -14.547 -1.084 -1.393 1.00 0.00 C ATOM 708 CD LYS A 44 -15.680 -0.719 -0.432 1.00 0.00 C ATOM 709 CE LYS A 44 -16.629 -1.911 -0.287 1.00 0.00 C ATOM 710 NZ LYS A 44 -16.968 -1.957 1.163 1.00 0.00 N ATOM 0 H LYS A 44 -11.137 -0.817 0.486 1.00 0.00 H new ATOM 0 HA LYS A 44 -13.780 -1.766 1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -13.165 0.180 -0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -12.391 -0.919 -1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -14.622 -0.489 -2.303 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -14.629 -2.130 -1.688 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -15.272 -0.445 0.541 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.223 0.149 -0.806 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -17.522 -1.781 -0.898 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -16.153 -2.837 -0.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -17.617 -2.750 1.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -16.099 -2.088 1.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.426 -1.065 1.441 1.00 0.00 H new ATOM 724 N ALA A 45 -11.991 -3.735 -0.726 1.00 0.00 N ATOM 725 CA ALA A 45 -11.981 -5.119 -1.280 1.00 0.00 C ATOM 726 C ALA A 45 -12.036 -6.145 -0.144 1.00 0.00 C ATOM 727 O ALA A 45 -12.641 -7.192 -0.270 1.00 0.00 O ATOM 728 CB ALA A 45 -10.660 -5.231 -2.040 1.00 0.00 C ATOM 0 H ALA A 45 -11.125 -3.211 -0.851 1.00 0.00 H new ATOM 0 HA ALA A 45 -12.839 -5.312 -1.923 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -10.576 -6.225 -2.479 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -10.630 -4.481 -2.831 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -9.830 -5.067 -1.353 1.00 0.00 H new ATOM 734 N LEU A 46 -11.410 -5.856 0.964 1.00 0.00 N ATOM 735 CA LEU A 46 -11.432 -6.820 2.103 1.00 0.00 C ATOM 736 C LEU A 46 -12.389 -6.329 3.193 1.00 0.00 C ATOM 737 O LEU A 46 -12.554 -6.961 4.219 1.00 0.00 O ATOM 738 CB LEU A 46 -9.991 -6.863 2.617 1.00 0.00 C ATOM 739 CG LEU A 46 -9.707 -5.626 3.471 1.00 0.00 C ATOM 740 CD1 LEU A 46 -9.454 -6.055 4.917 1.00 0.00 C ATOM 741 CD2 LEU A 46 -8.468 -4.909 2.930 1.00 0.00 C ATOM 0 H LEU A 46 -10.886 -4.997 1.131 1.00 0.00 H new ATOM 0 HA LEU A 46 -11.781 -7.808 1.804 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -9.832 -7.767 3.206 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -9.297 -6.903 1.777 1.00 0.00 H new ATOM 0 HG LEU A 46 -10.563 -4.953 3.434 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -9.251 -5.175 5.527 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -10.334 -6.570 5.303 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -8.596 -6.727 4.952 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -8.264 -4.027 3.537 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -7.612 -5.583 2.969 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.645 -4.606 1.898 1.00 0.00 H new ATOM 753 N ASN A 47 -13.027 -5.210 2.975 1.00 0.00 N ATOM 754 CA ASN A 47 -13.984 -4.673 3.989 1.00 0.00 C ATOM 755 C ASN A 47 -13.230 -4.105 5.197 1.00 0.00 C ATOM 756 O ASN A 47 -13.435 -2.974 5.589 1.00 0.00 O ATOM 757 CB ASN A 47 -14.839 -5.871 4.407 1.00 0.00 C ATOM 758 CG ASN A 47 -16.319 -5.484 4.354 1.00 0.00 C ATOM 759 OD1 ASN A 47 -17.166 -6.315 4.094 1.00 0.00 O ATOM 760 ND2 ASN A 47 -16.667 -4.250 4.593 1.00 0.00 N ATOM 0 H ASN A 47 -12.927 -4.641 2.134 1.00 0.00 H new ATOM 0 HA ASN A 47 -14.588 -3.860 3.586 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -14.649 -6.716 3.745 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -14.571 -6.189 5.415 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -17.651 -3.982 4.562 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -15.955 -3.553 4.811 1.00 0.00 H new ATOM 767 N ARG A 48 -12.366 -4.879 5.791 1.00 0.00 N ATOM 768 CA ARG A 48 -11.609 -4.377 6.975 1.00 0.00 C ATOM 769 C ARG A 48 -10.486 -3.438 6.529 1.00 0.00 C ATOM 770 O ARG A 48 -9.921 -3.603 5.466 1.00 0.00 O ATOM 771 CB ARG A 48 -11.033 -5.628 7.639 1.00 0.00 C ATOM 772 CG ARG A 48 -11.138 -5.493 9.158 1.00 0.00 C ATOM 773 CD ARG A 48 -11.382 -6.871 9.778 1.00 0.00 C ATOM 774 NE ARG A 48 -11.535 -6.615 11.237 1.00 0.00 N ATOM 775 CZ ARG A 48 -10.482 -6.394 11.974 1.00 0.00 C ATOM 776 NH1 ARG A 48 -9.887 -5.233 11.932 1.00 0.00 N ATOM 777 NH2 ARG A 48 -10.022 -7.333 12.755 1.00 0.00 N ATOM 0 H ARG A 48 -12.150 -5.836 5.510 1.00 0.00 H new ATOM 0 HA ARG A 48 -12.242 -3.810 7.657 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -11.574 -6.513 7.304 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -9.992 -5.761 7.346 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -10.222 -5.059 9.559 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -11.952 -4.816 9.418 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -12.275 -7.338 9.363 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -10.549 -7.546 9.581 1.00 0.00 H new ATOM 0 HE ARG A 48 -12.463 -6.613 11.660 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -10.246 -4.498 11.323 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -9.063 -5.061 12.509 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -10.486 -8.241 12.789 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -9.198 -7.159 13.331 1.00 0.00 H new ATOM 791 N PRO A 49 -10.202 -2.476 7.365 1.00 0.00 N ATOM 792 CA PRO A 49 -9.135 -1.491 7.061 1.00 0.00 C ATOM 793 C PRO A 49 -7.753 -2.129 7.230 1.00 0.00 C ATOM 794 O PRO A 49 -7.562 -2.987 8.068 1.00 0.00 O ATOM 795 CB PRO A 49 -9.357 -0.395 8.100 1.00 0.00 C ATOM 796 CG PRO A 49 -10.056 -1.070 9.237 1.00 0.00 C ATOM 797 CD PRO A 49 -10.843 -2.220 8.658 1.00 0.00 C ATOM 0 HA PRO A 49 -9.174 -1.118 6.037 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -8.411 0.040 8.422 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -9.960 0.417 7.693 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -9.336 -1.428 9.973 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -10.717 -0.372 9.751 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -10.802 -3.097 9.304 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -11.895 -1.962 8.537 1.00 0.00 H new ATOM 805 N PRO A 50 -6.833 -1.680 6.420 1.00 0.00 N ATOM 806 CA PRO A 50 -5.446 -2.206 6.472 1.00 0.00 C ATOM 807 C PRO A 50 -4.699 -1.640 7.684 1.00 0.00 C ATOM 808 O PRO A 50 -3.509 -1.834 7.837 1.00 0.00 O ATOM 809 CB PRO A 50 -4.827 -1.704 5.172 1.00 0.00 C ATOM 810 CG PRO A 50 -5.617 -0.487 4.805 1.00 0.00 C ATOM 811 CD PRO A 50 -6.997 -0.652 5.388 1.00 0.00 C ATOM 0 HA PRO A 50 -5.404 -3.291 6.571 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -3.772 -1.463 5.305 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -4.885 -2.461 4.390 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -5.140 0.412 5.196 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -5.669 -0.375 3.722 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -7.364 0.283 5.812 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -7.715 -0.961 4.629 1.00 0.00 H new ATOM 819 N THR A 51 -5.385 -0.939 8.547 1.00 0.00 N ATOM 820 CA THR A 51 -4.711 -0.360 9.745 1.00 0.00 C ATOM 821 C THR A 51 -4.161 -1.476 10.641 1.00 0.00 C ATOM 822 O THR A 51 -3.098 -1.353 11.217 1.00 0.00 O ATOM 823 CB THR A 51 -5.805 0.423 10.473 1.00 0.00 C ATOM 824 OG1 THR A 51 -7.052 -0.236 10.299 1.00 0.00 O ATOM 825 CG2 THR A 51 -5.889 1.840 9.902 1.00 0.00 C ATOM 0 H THR A 51 -6.383 -0.742 8.474 1.00 0.00 H new ATOM 0 HA THR A 51 -3.865 0.272 9.476 1.00 0.00 H new ATOM 0 HB THR A 51 -5.567 0.477 11.535 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.754 0.263 10.766 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.669 2.396 10.422 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.932 2.344 10.037 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.126 1.791 8.839 1.00 0.00 H new ATOM 833 N TYR A 52 -4.877 -2.560 10.768 1.00 0.00 N ATOM 834 CA TYR A 52 -4.392 -3.678 11.630 1.00 0.00 C ATOM 835 C TYR A 52 -3.179 -4.363 10.992 1.00 0.00 C ATOM 836 O TYR A 52 -2.154 -4.521 11.626 1.00 0.00 O ATOM 837 CB TYR A 52 -5.569 -4.649 11.728 1.00 0.00 C ATOM 838 CG TYR A 52 -5.666 -5.179 13.138 1.00 0.00 C ATOM 839 CD1 TYR A 52 -4.848 -6.240 13.544 1.00 0.00 C ATOM 840 CD2 TYR A 52 -6.576 -4.611 14.039 1.00 0.00 C ATOM 841 CE1 TYR A 52 -4.938 -6.732 14.852 1.00 0.00 C ATOM 842 CE2 TYR A 52 -6.666 -5.104 15.347 1.00 0.00 C ATOM 843 CZ TYR A 52 -5.846 -6.164 15.753 1.00 0.00 C ATOM 844 OH TYR A 52 -5.936 -6.650 17.042 1.00 0.00 O ATOM 0 H TYR A 52 -5.776 -2.721 10.313 1.00 0.00 H new ATOM 0 HA TYR A 52 -4.072 -3.326 12.611 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -6.495 -4.144 11.453 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.435 -5.473 11.027 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.148 -6.679 12.849 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -7.208 -3.793 13.725 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.306 -7.550 15.166 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.368 -4.667 16.042 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.614 -6.143 17.536 1.00 0.00 H new ATOM 854 N PRO A 53 -3.335 -4.750 9.753 1.00 0.00 N ATOM 855 CA PRO A 53 -2.231 -5.428 9.024 1.00 0.00 C ATOM 856 C PRO A 53 -1.102 -4.438 8.721 1.00 0.00 C ATOM 857 O PRO A 53 0.005 -4.824 8.403 1.00 0.00 O ATOM 858 CB PRO A 53 -2.896 -5.913 7.740 1.00 0.00 C ATOM 859 CG PRO A 53 -4.067 -5.004 7.546 1.00 0.00 C ATOM 860 CD PRO A 53 -4.533 -4.598 8.919 1.00 0.00 C ATOM 0 HA PRO A 53 -1.774 -6.239 9.592 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -2.210 -5.859 6.895 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.213 -6.952 7.827 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.785 -4.130 6.959 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -4.864 -5.510 7.001 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.901 -3.572 8.930 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.348 -5.232 9.269 1.00 0.00 H new ATOM 868 N THR A 54 -1.373 -3.166 8.819 1.00 0.00 N ATOM 869 CA THR A 54 -0.315 -2.153 8.539 1.00 0.00 C ATOM 870 C THR A 54 0.724 -2.151 9.666 1.00 0.00 C ATOM 871 O THR A 54 1.832 -1.681 9.502 1.00 0.00 O ATOM 872 CB THR A 54 -1.057 -0.815 8.483 1.00 0.00 C ATOM 873 OG1 THR A 54 -1.613 -0.640 7.187 1.00 0.00 O ATOM 874 CG2 THR A 54 -0.088 0.331 8.782 1.00 0.00 C ATOM 0 H THR A 54 -2.281 -2.783 9.081 1.00 0.00 H new ATOM 0 HA THR A 54 0.224 -2.358 7.614 1.00 0.00 H new ATOM 0 HB THR A 54 -1.853 -0.813 9.228 1.00 0.00 H new ATOM 0 HG1 THR A 54 -2.428 -1.179 7.105 1.00 0.00 H new ATOM 0 HG21 THR A 54 -0.623 1.280 8.740 1.00 0.00 H new ATOM 0 HG22 THR A 54 0.337 0.198 9.777 1.00 0.00 H new ATOM 0 HG23 THR A 54 0.713 0.333 8.042 1.00 0.00 H new ATOM 882 N LYS A 55 0.372 -2.674 10.809 1.00 0.00 N ATOM 883 CA LYS A 55 1.336 -2.701 11.947 1.00 0.00 C ATOM 884 C LYS A 55 2.431 -3.745 11.699 1.00 0.00 C ATOM 885 O LYS A 55 3.600 -3.492 11.909 1.00 0.00 O ATOM 886 CB LYS A 55 0.496 -3.087 13.165 1.00 0.00 C ATOM 887 CG LYS A 55 1.115 -2.478 14.426 1.00 0.00 C ATOM 888 CD LYS A 55 1.019 -3.481 15.577 1.00 0.00 C ATOM 889 CE LYS A 55 -0.387 -3.440 16.176 1.00 0.00 C ATOM 890 NZ LYS A 55 -0.189 -3.040 17.597 1.00 0.00 N ATOM 0 H LYS A 55 -0.541 -3.084 11.004 1.00 0.00 H new ATOM 0 HA LYS A 55 1.840 -1.744 12.081 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.527 -2.732 13.042 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.448 -4.172 13.258 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.157 -2.217 14.243 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.597 -1.556 14.689 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.243 -4.485 15.217 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.758 -3.244 16.342 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.020 -2.726 15.649 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.875 -4.412 16.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.111 -2.990 18.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.411 -3.742 18.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.271 -2.108 17.634 1.00 0.00 H new ATOM 904 N TYR A 56 2.060 -4.915 11.258 1.00 0.00 N ATOM 905 CA TYR A 56 3.079 -5.975 11.002 1.00 0.00 C ATOM 906 C TYR A 56 3.984 -5.575 9.833 1.00 0.00 C ATOM 907 O TYR A 56 5.191 -5.709 9.896 1.00 0.00 O ATOM 908 CB TYR A 56 2.269 -7.225 10.652 1.00 0.00 C ATOM 909 CG TYR A 56 1.599 -7.755 11.897 1.00 0.00 C ATOM 910 CD1 TYR A 56 0.397 -7.191 12.341 1.00 0.00 C ATOM 911 CD2 TYR A 56 2.182 -8.810 12.609 1.00 0.00 C ATOM 912 CE1 TYR A 56 -0.223 -7.682 13.496 1.00 0.00 C ATOM 913 CE2 TYR A 56 1.562 -9.301 13.765 1.00 0.00 C ATOM 914 CZ TYR A 56 0.360 -8.737 14.207 1.00 0.00 C ATOM 915 OH TYR A 56 -0.251 -9.221 15.347 1.00 0.00 O ATOM 0 H TYR A 56 1.096 -5.184 11.063 1.00 0.00 H new ATOM 0 HA TYR A 56 3.730 -6.137 11.861 1.00 0.00 H new ATOM 0 HB2 TYR A 56 1.520 -6.987 9.897 1.00 0.00 H new ATOM 0 HB3 TYR A 56 2.922 -7.987 10.225 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -0.052 -6.377 11.792 1.00 0.00 H new ATOM 0 HD2 TYR A 56 3.109 -9.245 12.267 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -1.150 -7.247 13.838 1.00 0.00 H new ATOM 0 HE2 TYR A 56 2.011 -10.115 14.315 1.00 0.00 H new ATOM 0 HH TYR A 56 0.283 -9.954 15.719 1.00 0.00 H new ATOM 925 N PHE A 57 3.414 -5.085 8.768 1.00 0.00 N ATOM 926 CA PHE A 57 4.248 -4.678 7.602 1.00 0.00 C ATOM 927 C PHE A 57 5.277 -3.635 8.040 1.00 0.00 C ATOM 928 O PHE A 57 6.434 -3.698 7.676 1.00 0.00 O ATOM 929 CB PHE A 57 3.263 -4.076 6.599 1.00 0.00 C ATOM 930 CG PHE A 57 2.290 -5.137 6.147 1.00 0.00 C ATOM 931 CD1 PHE A 57 2.745 -6.432 5.868 1.00 0.00 C ATOM 932 CD2 PHE A 57 0.932 -4.827 6.008 1.00 0.00 C ATOM 933 CE1 PHE A 57 1.841 -7.415 5.449 1.00 0.00 C ATOM 934 CE2 PHE A 57 0.028 -5.811 5.589 1.00 0.00 C ATOM 935 CZ PHE A 57 0.484 -7.106 5.310 1.00 0.00 C ATOM 0 H PHE A 57 2.410 -4.949 8.654 1.00 0.00 H new ATOM 0 HA PHE A 57 4.801 -5.513 7.172 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.725 -3.246 7.056 1.00 0.00 H new ATOM 0 HB3 PHE A 57 3.802 -3.673 5.741 1.00 0.00 H new ATOM 0 HD1 PHE A 57 3.792 -6.672 5.976 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.581 -3.829 6.224 1.00 0.00 H new ATOM 0 HE1 PHE A 57 2.192 -8.413 5.233 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -1.020 -5.572 5.481 1.00 0.00 H new ATOM 0 HZ PHE A 57 -0.212 -7.866 4.988 1.00 0.00 H new ATOM 945 N GLY A 58 4.864 -2.676 8.822 1.00 0.00 N ATOM 946 CA GLY A 58 5.815 -1.629 9.289 1.00 0.00 C ATOM 947 C GLY A 58 6.956 -2.285 10.068 1.00 0.00 C ATOM 948 O GLY A 58 8.088 -1.849 10.016 1.00 0.00 O ATOM 0 H GLY A 58 3.907 -2.572 9.158 1.00 0.00 H new ATOM 0 HA2 GLY A 58 6.212 -1.078 8.437 1.00 0.00 H new ATOM 0 HA3 GLY A 58 5.297 -0.908 9.921 1.00 0.00 H new ATOM 952 N CYS A 59 6.669 -3.328 10.797 1.00 0.00 N ATOM 953 CA CYS A 59 7.742 -4.004 11.579 1.00 0.00 C ATOM 954 C CYS A 59 8.876 -4.441 10.648 1.00 0.00 C ATOM 955 O CYS A 59 10.038 -4.381 10.999 1.00 0.00 O ATOM 956 CB CYS A 59 7.066 -5.222 12.210 1.00 0.00 C ATOM 957 SG CYS A 59 5.794 -4.672 13.374 1.00 0.00 S ATOM 0 H CYS A 59 5.740 -3.741 10.885 1.00 0.00 H new ATOM 0 HA CYS A 59 8.182 -3.349 12.331 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.620 -5.845 11.435 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.805 -5.835 12.726 1.00 0.00 H new ATOM 0 HG CYS A 59 5.020 -3.804 12.793 1.00 0.00 H new ATOM 963 N GLU A 60 8.547 -4.883 9.466 1.00 0.00 N ATOM 964 CA GLU A 60 9.607 -5.327 8.514 1.00 0.00 C ATOM 965 C GLU A 60 10.451 -4.134 8.048 1.00 0.00 C ATOM 966 O GLU A 60 11.665 -4.185 8.051 1.00 0.00 O ATOM 967 CB GLU A 60 8.850 -5.941 7.337 1.00 0.00 C ATOM 968 CG GLU A 60 9.710 -7.028 6.689 1.00 0.00 C ATOM 969 CD GLU A 60 8.838 -7.898 5.781 1.00 0.00 C ATOM 970 OE1 GLU A 60 7.631 -7.882 5.960 1.00 0.00 O ATOM 971 OE2 GLU A 60 9.392 -8.564 4.923 1.00 0.00 O ATOM 0 H GLU A 60 7.591 -4.956 9.117 1.00 0.00 H new ATOM 0 HA GLU A 60 10.297 -6.036 8.973 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.906 -6.365 7.679 1.00 0.00 H new ATOM 0 HB3 GLU A 60 8.607 -5.170 6.605 1.00 0.00 H new ATOM 0 HG2 GLU A 60 10.514 -6.573 6.111 1.00 0.00 H new ATOM 0 HG3 GLU A 60 10.178 -7.642 7.458 1.00 0.00 H new ATOM 978 N LEU A 61 9.821 -3.064 7.640 1.00 0.00 N ATOM 979 CA LEU A 61 10.598 -1.877 7.168 1.00 0.00 C ATOM 980 C LEU A 61 11.160 -1.080 8.354 1.00 0.00 C ATOM 981 O LEU A 61 11.661 0.014 8.192 1.00 0.00 O ATOM 982 CB LEU A 61 9.611 -1.023 6.362 1.00 0.00 C ATOM 983 CG LEU A 61 8.245 -1.000 7.050 1.00 0.00 C ATOM 984 CD1 LEU A 61 7.762 0.446 7.187 1.00 0.00 C ATOM 985 CD2 LEU A 61 7.241 -1.791 6.208 1.00 0.00 C ATOM 0 H LEU A 61 8.807 -2.959 7.613 1.00 0.00 H new ATOM 0 HA LEU A 61 11.453 -2.180 6.564 1.00 0.00 H new ATOM 0 HB2 LEU A 61 9.994 -0.007 6.264 1.00 0.00 H new ATOM 0 HB3 LEU A 61 9.511 -1.424 5.354 1.00 0.00 H new ATOM 0 HG LEU A 61 8.330 -1.449 8.040 1.00 0.00 H new ATOM 0 HD11 LEU A 61 6.789 0.460 7.677 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.477 1.013 7.783 1.00 0.00 H new ATOM 0 HD13 LEU A 61 7.676 0.896 6.198 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.266 -1.777 6.696 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.159 -1.339 5.220 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.582 -2.822 6.108 1.00 0.00 H new ATOM 997 N GLY A 62 11.092 -1.622 9.540 1.00 0.00 N ATOM 998 CA GLY A 62 11.634 -0.897 10.727 1.00 0.00 C ATOM 999 C GLY A 62 10.776 0.335 11.028 1.00 0.00 C ATOM 1000 O GLY A 62 11.083 1.118 11.905 1.00 0.00 O ATOM 0 H GLY A 62 10.685 -2.536 9.739 1.00 0.00 H new ATOM 0 HA2 GLY A 62 11.649 -1.560 11.592 1.00 0.00 H new ATOM 0 HA3 GLY A 62 12.664 -0.595 10.539 1.00 0.00 H new ATOM 1004 N ALA A 63 9.701 0.509 10.313 1.00 0.00 N ATOM 1005 CA ALA A 63 8.818 1.686 10.560 1.00 0.00 C ATOM 1006 C ALA A 63 7.463 1.207 11.082 1.00 0.00 C ATOM 1007 O ALA A 63 7.127 0.046 10.970 1.00 0.00 O ATOM 1008 CB ALA A 63 8.666 2.360 9.199 1.00 0.00 C ATOM 0 H ALA A 63 9.393 -0.114 9.566 1.00 0.00 H new ATOM 0 HA ALA A 63 9.227 2.371 11.303 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.028 3.238 9.297 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.646 2.663 8.832 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.215 1.661 8.495 1.00 0.00 H new ATOM 1014 N GLN A 64 6.678 2.077 11.657 1.00 0.00 N ATOM 1015 CA GLN A 64 5.364 1.638 12.175 1.00 0.00 C ATOM 1016 C GLN A 64 4.247 2.176 11.283 1.00 0.00 C ATOM 1017 O GLN A 64 4.170 1.864 10.112 1.00 0.00 O ATOM 1018 CB GLN A 64 5.281 2.230 13.581 1.00 0.00 C ATOM 1019 CG GLN A 64 4.095 1.615 14.327 1.00 0.00 C ATOM 1020 CD GLN A 64 3.337 2.715 15.075 1.00 0.00 C ATOM 1021 OE1 GLN A 64 2.345 3.221 14.590 1.00 0.00 O ATOM 1022 NE2 GLN A 64 3.766 3.108 16.243 1.00 0.00 N ATOM 0 H GLN A 64 6.893 3.066 11.787 1.00 0.00 H new ATOM 0 HA GLN A 64 5.256 0.553 12.190 1.00 0.00 H new ATOM 0 HB2 GLN A 64 6.206 2.035 14.124 1.00 0.00 H new ATOM 0 HB3 GLN A 64 5.167 3.313 13.525 1.00 0.00 H new ATOM 0 HG2 GLN A 64 3.430 1.114 13.624 1.00 0.00 H new ATOM 0 HG3 GLN A 64 4.446 0.858 15.029 1.00 0.00 H new ATOM 0 HE21 GLN A 64 4.599 2.683 16.650 1.00 0.00 H new ATOM 0 HE22 GLN A 64 3.268 3.840 16.749 1.00 0.00 H new ATOM 1031 N THR A 65 3.382 2.978 11.826 1.00 0.00 N ATOM 1032 CA THR A 65 2.266 3.530 11.006 1.00 0.00 C ATOM 1033 C THR A 65 1.852 4.918 11.500 1.00 0.00 C ATOM 1034 O THR A 65 2.255 5.365 12.556 1.00 0.00 O ATOM 1035 CB THR A 65 1.113 2.540 11.172 1.00 0.00 C ATOM 1036 OG1 THR A 65 0.402 2.838 12.365 1.00 0.00 O ATOM 1037 CG2 THR A 65 1.658 1.112 11.241 1.00 0.00 C ATOM 0 H THR A 65 3.396 3.278 12.801 1.00 0.00 H new ATOM 0 HA THR A 65 2.560 3.648 9.963 1.00 0.00 H new ATOM 0 HB THR A 65 0.442 2.624 10.317 1.00 0.00 H new ATOM 0 HG1 THR A 65 1.036 2.964 13.101 1.00 0.00 H new ATOM 0 HG21 THR A 65 0.831 0.412 11.359 1.00 0.00 H new ATOM 0 HG22 THR A 65 2.198 0.884 10.322 1.00 0.00 H new ATOM 0 HG23 THR A 65 2.334 1.021 12.091 1.00 0.00 H new ATOM 1045 N GLN A 66 1.024 5.588 10.747 1.00 0.00 N ATOM 1046 CA GLN A 66 0.541 6.937 11.162 1.00 0.00 C ATOM 1047 C GLN A 66 -0.911 7.088 10.710 1.00 0.00 C ATOM 1048 O GLN A 66 -1.275 6.659 9.633 1.00 0.00 O ATOM 1049 CB GLN A 66 1.444 7.931 10.430 1.00 0.00 C ATOM 1050 CG GLN A 66 1.553 9.221 11.244 1.00 0.00 C ATOM 1051 CD GLN A 66 1.126 10.408 10.378 1.00 0.00 C ATOM 1052 OE1 GLN A 66 0.014 10.449 9.890 1.00 0.00 O ATOM 1053 NE2 GLN A 66 1.968 11.380 10.165 1.00 0.00 N ATOM 0 H GLN A 66 0.658 5.257 9.855 1.00 0.00 H new ATOM 0 HA GLN A 66 0.578 7.096 12.240 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.433 7.498 10.282 1.00 0.00 H new ATOM 0 HB3 GLN A 66 1.039 8.146 9.441 1.00 0.00 H new ATOM 0 HG2 GLN A 66 0.922 9.159 12.131 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.577 9.360 11.590 1.00 0.00 H new ATOM 0 HE21 GLN A 66 2.901 11.345 10.575 1.00 0.00 H new ATOM 0 HE22 GLN A 66 1.693 12.175 9.588 1.00 0.00 H new ATOM 1062 N PHE A 67 -1.757 7.663 11.518 1.00 0.00 N ATOM 1063 CA PHE A 67 -3.180 7.783 11.100 1.00 0.00 C ATOM 1064 C PHE A 67 -3.710 9.208 11.192 1.00 0.00 C ATOM 1065 O PHE A 67 -3.409 9.942 12.112 1.00 0.00 O ATOM 1066 CB PHE A 67 -3.929 6.846 12.039 1.00 0.00 C ATOM 1067 CG PHE A 67 -3.761 5.469 11.481 1.00 0.00 C ATOM 1068 CD1 PHE A 67 -4.172 5.226 10.175 1.00 0.00 C ATOM 1069 CD2 PHE A 67 -3.158 4.457 12.232 1.00 0.00 C ATOM 1070 CE1 PHE A 67 -3.992 3.972 9.609 1.00 0.00 C ATOM 1071 CE2 PHE A 67 -2.968 3.193 11.664 1.00 0.00 C ATOM 1072 CZ PHE A 67 -3.386 2.949 10.349 1.00 0.00 C ATOM 0 H PHE A 67 -1.530 8.049 12.434 1.00 0.00 H new ATOM 0 HA PHE A 67 -3.308 7.520 10.050 1.00 0.00 H new ATOM 0 HB2 PHE A 67 -3.528 6.907 13.051 1.00 0.00 H new ATOM 0 HB3 PHE A 67 -4.983 7.116 12.098 1.00 0.00 H new ATOM 0 HD1 PHE A 67 -4.633 6.015 9.600 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -2.840 4.650 13.246 1.00 0.00 H new ATOM 0 HE1 PHE A 67 -4.319 3.785 8.597 1.00 0.00 H new ATOM 0 HE2 PHE A 67 -2.500 2.407 12.238 1.00 0.00 H new ATOM 0 HZ PHE A 67 -3.241 1.974 9.907 1.00 0.00 H new ATOM 1082 N ASP A 68 -4.533 9.590 10.251 1.00 0.00 N ATOM 1083 CA ASP A 68 -5.122 10.953 10.299 1.00 0.00 C ATOM 1084 C ASP A 68 -6.645 10.837 10.236 1.00 0.00 C ATOM 1085 O ASP A 68 -7.201 10.354 9.270 1.00 0.00 O ATOM 1086 CB ASP A 68 -4.575 11.675 9.066 1.00 0.00 C ATOM 1087 CG ASP A 68 -3.895 12.977 9.495 1.00 0.00 C ATOM 1088 OD1 ASP A 68 -3.968 13.301 10.669 1.00 0.00 O ATOM 1089 OD2 ASP A 68 -3.316 13.628 8.642 1.00 0.00 O ATOM 0 H ASP A 68 -4.819 9.018 9.457 1.00 0.00 H new ATOM 0 HA ASP A 68 -4.871 11.494 11.211 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -3.863 11.036 8.543 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -5.384 11.888 8.368 1.00 0.00 H new ATOM 1094 N VAL A 69 -7.324 11.268 11.261 1.00 0.00 N ATOM 1095 CA VAL A 69 -8.811 11.172 11.261 1.00 0.00 C ATOM 1096 C VAL A 69 -9.402 12.380 10.542 1.00 0.00 C ATOM 1097 O VAL A 69 -10.010 12.253 9.498 1.00 0.00 O ATOM 1098 CB VAL A 69 -9.202 11.158 12.736 1.00 0.00 C ATOM 1099 CG1 VAL A 69 -10.652 10.691 12.876 1.00 0.00 C ATOM 1100 CG2 VAL A 69 -8.281 10.194 13.488 1.00 0.00 C ATOM 0 H VAL A 69 -6.915 11.682 12.098 1.00 0.00 H new ATOM 0 HA VAL A 69 -9.181 10.287 10.744 1.00 0.00 H new ATOM 0 HB VAL A 69 -9.105 12.161 13.152 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -10.931 10.681 13.930 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -11.308 11.372 12.333 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -10.752 9.687 12.465 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -8.554 10.178 14.543 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -8.385 9.192 13.071 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -7.247 10.524 13.386 1.00 0.00 H new ATOM 1110 N LYS A 70 -9.208 13.555 11.071 1.00 0.00 N ATOM 1111 CA LYS A 70 -9.741 14.759 10.383 1.00 0.00 C ATOM 1112 C LYS A 70 -9.200 14.782 8.954 1.00 0.00 C ATOM 1113 O LYS A 70 -9.712 15.464 8.088 1.00 0.00 O ATOM 1114 CB LYS A 70 -9.211 15.950 11.185 1.00 0.00 C ATOM 1115 CG LYS A 70 -10.174 16.262 12.333 1.00 0.00 C ATOM 1116 CD LYS A 70 -10.018 15.208 13.432 1.00 0.00 C ATOM 1117 CE LYS A 70 -10.673 15.714 14.720 1.00 0.00 C ATOM 1118 NZ LYS A 70 -12.019 15.077 14.742 1.00 0.00 N ATOM 0 H LYS A 70 -8.708 13.732 11.942 1.00 0.00 H new ATOM 0 HA LYS A 70 -10.830 14.777 10.330 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -8.220 15.725 11.579 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -9.106 16.820 10.537 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -9.968 17.254 12.734 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -11.201 16.272 11.968 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -10.479 14.271 13.120 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -8.962 15.001 13.605 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -10.089 15.434 15.597 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -10.750 16.801 14.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -12.530 15.376 15.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -12.554 15.367 13.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -11.913 14.042 14.746 1.00 0.00 H new ATOM 1132 N ASN A 71 -8.163 14.023 8.706 1.00 0.00 N ATOM 1133 CA ASN A 71 -7.573 13.972 7.341 1.00 0.00 C ATOM 1134 C ASN A 71 -8.015 12.693 6.624 1.00 0.00 C ATOM 1135 O ASN A 71 -8.163 12.674 5.420 1.00 0.00 O ATOM 1136 CB ASN A 71 -6.062 13.968 7.563 1.00 0.00 C ATOM 1137 CG ASN A 71 -5.474 15.305 7.113 1.00 0.00 C ATOM 1138 OD1 ASN A 71 -5.327 15.551 5.932 1.00 0.00 O ATOM 1139 ND2 ASN A 71 -5.128 16.187 8.011 1.00 0.00 N ATOM 0 H ASN A 71 -7.699 13.434 9.397 1.00 0.00 H new ATOM 0 HA ASN A 71 -7.890 14.810 6.721 1.00 0.00 H new ATOM 0 HB2 ASN A 71 -5.840 13.798 8.616 1.00 0.00 H new ATOM 0 HB3 ASN A 71 -5.604 13.152 7.004 1.00 0.00 H new ATOM 0 HD21 ASN A 71 -4.734 17.082 7.721 1.00 0.00 H new ATOM 0 HD22 ASN A 71 -5.251 15.981 9.002 1.00 0.00 H new ATOM 1146 N ASP A 72 -8.231 11.621 7.354 1.00 0.00 N ATOM 1147 CA ASP A 72 -8.668 10.349 6.703 1.00 0.00 C ATOM 1148 C ASP A 72 -7.522 9.757 5.890 1.00 0.00 C ATOM 1149 O ASP A 72 -7.715 8.897 5.054 1.00 0.00 O ATOM 1150 CB ASP A 72 -9.790 10.758 5.765 1.00 0.00 C ATOM 1151 CG ASP A 72 -10.721 11.745 6.471 1.00 0.00 C ATOM 1152 OD1 ASP A 72 -11.179 11.425 7.556 1.00 0.00 O ATOM 1153 OD2 ASP A 72 -10.962 12.805 5.915 1.00 0.00 O ATOM 0 H ASP A 72 -8.123 11.575 8.367 1.00 0.00 H new ATOM 0 HA ASP A 72 -8.979 9.602 7.433 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -9.376 11.214 4.865 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -10.350 9.878 5.448 1.00 0.00 H new ATOM 1158 N ARG A 73 -6.337 10.219 6.125 1.00 0.00 N ATOM 1159 CA ARG A 73 -5.168 9.698 5.363 1.00 0.00 C ATOM 1160 C ARG A 73 -4.235 8.945 6.304 1.00 0.00 C ATOM 1161 O ARG A 73 -3.868 9.435 7.353 1.00 0.00 O ATOM 1162 CB ARG A 73 -4.478 10.937 4.793 1.00 0.00 C ATOM 1163 CG ARG A 73 -4.670 10.977 3.276 1.00 0.00 C ATOM 1164 CD ARG A 73 -5.580 12.150 2.905 1.00 0.00 C ATOM 1165 NE ARG A 73 -6.171 11.776 1.591 1.00 0.00 N ATOM 1166 CZ ARG A 73 -6.546 12.706 0.756 1.00 0.00 C ATOM 1167 NH1 ARG A 73 -5.674 13.561 0.297 1.00 0.00 N ATOM 1168 NH2 ARG A 73 -7.794 12.780 0.379 1.00 0.00 N ATOM 0 H ARG A 73 -6.120 10.939 6.814 1.00 0.00 H new ATOM 0 HA ARG A 73 -5.459 9.003 4.575 1.00 0.00 H new ATOM 0 HB2 ARG A 73 -4.892 11.838 5.246 1.00 0.00 H new ATOM 0 HB3 ARG A 73 -3.415 10.918 5.035 1.00 0.00 H new ATOM 0 HG2 ARG A 73 -3.705 11.081 2.780 1.00 0.00 H new ATOM 0 HG3 ARG A 73 -5.107 10.041 2.930 1.00 0.00 H new ATOM 0 HD2 ARG A 73 -6.354 12.303 3.657 1.00 0.00 H new ATOM 0 HD3 ARG A 73 -5.016 13.080 2.834 1.00 0.00 H new ATOM 0 HE ARG A 73 -6.283 10.793 1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 73 -4.699 13.503 0.591 1.00 0.00 H new ATOM 0 HH12 ARG A 73 -5.967 14.288 -0.356 1.00 0.00 H new ATOM 0 HH21 ARG A 73 -8.475 12.111 0.737 1.00 0.00 H new ATOM 0 HH22 ARG A 73 -8.087 13.507 -0.274 1.00 0.00 H new ATOM 1182 N TYR A 74 -3.856 7.755 5.946 1.00 0.00 N ATOM 1183 CA TYR A 74 -2.956 6.969 6.829 1.00 0.00 C ATOM 1184 C TYR A 74 -1.588 6.787 6.167 1.00 0.00 C ATOM 1185 O TYR A 74 -1.486 6.384 5.026 1.00 0.00 O ATOM 1186 CB TYR A 74 -3.667 5.630 7.013 1.00 0.00 C ATOM 1187 CG TYR A 74 -5.144 5.869 7.253 1.00 0.00 C ATOM 1188 CD1 TYR A 74 -5.579 7.058 7.859 1.00 0.00 C ATOM 1189 CD2 TYR A 74 -6.080 4.906 6.857 1.00 0.00 C ATOM 1190 CE1 TYR A 74 -6.947 7.280 8.069 1.00 0.00 C ATOM 1191 CE2 TYR A 74 -7.446 5.127 7.070 1.00 0.00 C ATOM 1192 CZ TYR A 74 -7.879 6.314 7.675 1.00 0.00 C ATOM 1193 OH TYR A 74 -9.226 6.530 7.882 1.00 0.00 O ATOM 0 H TYR A 74 -4.130 7.291 5.080 1.00 0.00 H new ATOM 0 HA TYR A 74 -2.769 7.461 7.784 1.00 0.00 H new ATOM 0 HB2 TYR A 74 -3.528 5.008 6.129 1.00 0.00 H new ATOM 0 HB3 TYR A 74 -3.234 5.089 7.855 1.00 0.00 H new ATOM 0 HD1 TYR A 74 -4.859 7.803 8.164 1.00 0.00 H new ATOM 0 HD2 TYR A 74 -5.748 3.992 6.387 1.00 0.00 H new ATOM 0 HE1 TYR A 74 -7.281 8.196 8.534 1.00 0.00 H new ATOM 0 HE2 TYR A 74 -8.167 4.382 6.768 1.00 0.00 H new ATOM 0 HH TYR A 74 -9.735 5.762 7.550 1.00 0.00 H new ATOM 1203 N ILE A 75 -0.540 7.094 6.878 1.00 0.00 N ATOM 1204 CA ILE A 75 0.828 6.958 6.303 1.00 0.00 C ATOM 1205 C ILE A 75 1.663 5.991 7.144 1.00 0.00 C ATOM 1206 O ILE A 75 1.474 5.871 8.335 1.00 0.00 O ATOM 1207 CB ILE A 75 1.421 8.365 6.359 1.00 0.00 C ATOM 1208 CG1 ILE A 75 0.475 9.342 5.657 1.00 0.00 C ATOM 1209 CG2 ILE A 75 2.780 8.376 5.656 1.00 0.00 C ATOM 1210 CD1 ILE A 75 1.150 10.710 5.537 1.00 0.00 C ATOM 0 H ILE A 75 -0.572 7.435 7.839 1.00 0.00 H new ATOM 0 HA ILE A 75 0.811 6.561 5.288 1.00 0.00 H new ATOM 0 HB ILE A 75 1.550 8.665 7.399 1.00 0.00 H new ATOM 0 HG12 ILE A 75 0.215 8.965 4.668 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.455 9.432 6.219 1.00 0.00 H new ATOM 0 HG21 ILE A 75 3.202 9.380 5.696 1.00 0.00 H new ATOM 0 HG22 ILE A 75 3.453 7.679 6.155 1.00 0.00 H new ATOM 0 HG23 ILE A 75 2.654 8.077 4.615 1.00 0.00 H new ATOM 0 HD11 ILE A 75 0.476 11.406 5.037 1.00 0.00 H new ATOM 0 HD12 ILE A 75 1.388 11.087 6.532 1.00 0.00 H new ATOM 0 HD13 ILE A 75 2.068 10.613 4.957 1.00 0.00 H new ATOM 1222 N VAL A 76 2.588 5.300 6.535 1.00 0.00 N ATOM 1223 CA VAL A 76 3.429 4.345 7.307 1.00 0.00 C ATOM 1224 C VAL A 76 4.871 4.848 7.339 1.00 0.00 C ATOM 1225 O VAL A 76 5.445 5.188 6.323 1.00 0.00 O ATOM 1226 CB VAL A 76 3.335 3.023 6.545 1.00 0.00 C ATOM 1227 CG1 VAL A 76 1.865 2.653 6.343 1.00 0.00 C ATOM 1228 CG2 VAL A 76 4.016 3.172 5.183 1.00 0.00 C ATOM 0 H VAL A 76 2.797 5.356 5.538 1.00 0.00 H new ATOM 0 HA VAL A 76 3.100 4.235 8.340 1.00 0.00 H new ATOM 0 HB VAL A 76 3.831 2.238 7.116 1.00 0.00 H new ATOM 0 HG11 VAL A 76 1.798 1.710 5.800 1.00 0.00 H new ATOM 0 HG12 VAL A 76 1.380 2.548 7.313 1.00 0.00 H new ATOM 0 HG13 VAL A 76 1.368 3.437 5.772 1.00 0.00 H new ATOM 0 HG21 VAL A 76 3.950 2.230 4.638 1.00 0.00 H new ATOM 0 HG22 VAL A 76 3.520 3.957 4.612 1.00 0.00 H new ATOM 0 HG23 VAL A 76 5.064 3.435 5.327 1.00 0.00 H new ATOM 1238 N ASN A 77 5.454 4.917 8.502 1.00 0.00 N ATOM 1239 CA ASN A 77 6.854 5.419 8.607 1.00 0.00 C ATOM 1240 C ASN A 77 7.758 4.735 7.577 1.00 0.00 C ATOM 1241 O ASN A 77 7.604 3.570 7.274 1.00 0.00 O ATOM 1242 CB ASN A 77 7.295 5.063 10.025 1.00 0.00 C ATOM 1243 CG ASN A 77 6.914 6.195 10.980 1.00 0.00 C ATOM 1244 OD1 ASN A 77 7.167 7.352 10.701 1.00 0.00 O ATOM 1245 ND2 ASN A 77 6.315 5.912 12.104 1.00 0.00 N ATOM 0 H ASN A 77 5.022 4.648 9.386 1.00 0.00 H new ATOM 0 HA ASN A 77 6.917 6.489 8.411 1.00 0.00 H new ATOM 0 HB2 ASN A 77 6.823 4.133 10.341 1.00 0.00 H new ATOM 0 HB3 ASN A 77 8.372 4.899 10.051 1.00 0.00 H new ATOM 0 HD21 ASN A 77 6.059 6.660 12.748 1.00 0.00 H new ATOM 0 HD22 ASN A 77 6.103 4.942 12.339 1.00 0.00 H new ATOM 1252 N GLY A 78 8.707 5.455 7.043 1.00 0.00 N ATOM 1253 CA GLY A 78 9.633 4.850 6.044 1.00 0.00 C ATOM 1254 C GLY A 78 9.174 5.186 4.627 1.00 0.00 C ATOM 1255 O GLY A 78 7.995 5.288 4.351 1.00 0.00 O ATOM 0 H GLY A 78 8.881 6.437 7.256 1.00 0.00 H new ATOM 0 HA2 GLY A 78 10.645 5.222 6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 78 9.666 3.769 6.176 1.00 0.00 H new ATOM 1259 N SER A 79 10.101 5.353 3.725 1.00 0.00 N ATOM 1260 CA SER A 79 9.728 5.677 2.319 1.00 0.00 C ATOM 1261 C SER A 79 9.840 4.424 1.449 1.00 0.00 C ATOM 1262 O SER A 79 10.864 3.772 1.408 1.00 0.00 O ATOM 1263 CB SER A 79 10.740 6.726 1.870 1.00 0.00 C ATOM 1264 OG SER A 79 11.965 6.522 2.561 1.00 0.00 O ATOM 0 H SER A 79 11.103 5.279 3.901 1.00 0.00 H new ATOM 0 HA SER A 79 8.703 6.039 2.236 1.00 0.00 H new ATOM 0 HB2 SER A 79 10.900 6.657 0.794 1.00 0.00 H new ATOM 0 HB3 SER A 79 10.358 7.727 2.071 1.00 0.00 H new ATOM 0 HG SER A 79 12.662 6.266 1.922 1.00 0.00 H new ATOM 1270 N HIS A 80 8.794 4.083 0.754 1.00 0.00 N ATOM 1271 CA HIS A 80 8.838 2.870 -0.115 1.00 0.00 C ATOM 1272 C HIS A 80 8.072 3.124 -1.416 1.00 0.00 C ATOM 1273 O HIS A 80 7.200 3.967 -1.479 1.00 0.00 O ATOM 1274 CB HIS A 80 8.158 1.764 0.697 1.00 0.00 C ATOM 1275 CG HIS A 80 8.316 2.037 2.168 1.00 0.00 C ATOM 1276 ND1 HIS A 80 7.305 2.608 2.925 1.00 0.00 N ATOM 1277 CD2 HIS A 80 9.360 1.825 3.035 1.00 0.00 C ATOM 1278 CE1 HIS A 80 7.758 2.721 4.187 1.00 0.00 C ATOM 1279 NE2 HIS A 80 9.005 2.259 4.309 1.00 0.00 N ATOM 0 H HIS A 80 7.909 4.590 0.748 1.00 0.00 H new ATOM 0 HA HIS A 80 9.858 2.602 -0.390 1.00 0.00 H new ATOM 0 HB2 HIS A 80 7.100 1.710 0.440 1.00 0.00 H new ATOM 0 HB3 HIS A 80 8.596 0.797 0.449 1.00 0.00 H new ATOM 0 HD2 HIS A 80 10.311 1.388 2.769 1.00 0.00 H new ATOM 0 HE1 HIS A 80 7.183 3.135 5.002 1.00 0.00 H new ATOM 0 HE2 HIS A 80 9.575 2.230 5.154 1.00 0.00 H new ATOM 1287 N GLU A 81 8.383 2.394 -2.451 1.00 0.00 N ATOM 1288 CA GLU A 81 7.663 2.590 -3.740 1.00 0.00 C ATOM 1289 C GLU A 81 6.656 1.457 -3.949 1.00 0.00 C ATOM 1290 O GLU A 81 6.865 0.340 -3.520 1.00 0.00 O ATOM 1291 CB GLU A 81 8.751 2.561 -4.817 1.00 0.00 C ATOM 1292 CG GLU A 81 8.196 1.940 -6.103 1.00 0.00 C ATOM 1293 CD GLU A 81 8.974 2.477 -7.306 1.00 0.00 C ATOM 1294 OE1 GLU A 81 10.192 2.488 -7.242 1.00 0.00 O ATOM 1295 OE2 GLU A 81 8.338 2.867 -8.272 1.00 0.00 O ATOM 0 H GLU A 81 9.103 1.672 -2.460 1.00 0.00 H new ATOM 0 HA GLU A 81 7.101 3.524 -3.767 1.00 0.00 H new ATOM 0 HB2 GLU A 81 9.106 3.572 -5.015 1.00 0.00 H new ATOM 0 HB3 GLU A 81 9.608 1.986 -4.465 1.00 0.00 H new ATOM 0 HG2 GLU A 81 8.277 0.854 -6.059 1.00 0.00 H new ATOM 0 HG3 GLU A 81 7.137 2.177 -6.206 1.00 0.00 H new ATOM 1302 N ALA A 82 5.566 1.736 -4.607 1.00 0.00 N ATOM 1303 CA ALA A 82 4.548 0.675 -4.844 1.00 0.00 C ATOM 1304 C ALA A 82 5.207 -0.557 -5.470 1.00 0.00 C ATOM 1305 O ALA A 82 4.889 -1.680 -5.135 1.00 0.00 O ATOM 1306 CB ALA A 82 3.551 1.304 -5.815 1.00 0.00 C ATOM 0 H ALA A 82 5.336 2.653 -4.991 1.00 0.00 H new ATOM 0 HA ALA A 82 4.069 0.343 -3.923 1.00 0.00 H new ATOM 0 HB1 ALA A 82 2.764 0.586 -6.044 1.00 0.00 H new ATOM 0 HB2 ALA A 82 3.112 2.192 -5.361 1.00 0.00 H new ATOM 0 HB3 ALA A 82 4.065 1.584 -6.734 1.00 0.00 H new ATOM 1312 N ASN A 83 6.126 -0.354 -6.374 1.00 0.00 N ATOM 1313 CA ASN A 83 6.808 -1.514 -7.017 1.00 0.00 C ATOM 1314 C ASN A 83 7.611 -2.295 -5.977 1.00 0.00 C ATOM 1315 O ASN A 83 7.742 -3.500 -6.052 1.00 0.00 O ATOM 1316 CB ASN A 83 7.738 -0.897 -8.062 1.00 0.00 C ATOM 1317 CG ASN A 83 7.471 -1.535 -9.426 1.00 0.00 C ATOM 1318 OD1 ASN A 83 6.381 -2.006 -9.686 1.00 0.00 O ATOM 1319 ND2 ASN A 83 8.425 -1.570 -10.315 1.00 0.00 N ATOM 0 H ASN A 83 6.434 0.564 -6.695 1.00 0.00 H new ATOM 0 HA ASN A 83 6.102 -2.214 -7.464 1.00 0.00 H new ATOM 0 HB2 ASN A 83 7.578 0.180 -8.115 1.00 0.00 H new ATOM 0 HB3 ASN A 83 8.778 -1.051 -7.774 1.00 0.00 H new ATOM 0 HD21 ASN A 83 8.256 -1.992 -11.228 1.00 0.00 H new ATOM 0 HD22 ASN A 83 9.340 -1.175 -10.097 1.00 0.00 H new ATOM 1326 N LYS A 84 8.148 -1.614 -5.004 1.00 0.00 N ATOM 1327 CA LYS A 84 8.944 -2.311 -3.954 1.00 0.00 C ATOM 1328 C LYS A 84 8.020 -3.128 -3.045 1.00 0.00 C ATOM 1329 O LYS A 84 8.360 -4.213 -2.614 1.00 0.00 O ATOM 1330 CB LYS A 84 9.622 -1.192 -3.162 1.00 0.00 C ATOM 1331 CG LYS A 84 11.123 -1.197 -3.454 1.00 0.00 C ATOM 1332 CD LYS A 84 11.866 -1.861 -2.294 1.00 0.00 C ATOM 1333 CE LYS A 84 11.579 -1.099 -0.999 1.00 0.00 C ATOM 1334 NZ LYS A 84 12.907 -0.939 -0.344 1.00 0.00 N ATOM 0 H LYS A 84 8.070 -0.603 -4.890 1.00 0.00 H new ATOM 0 HA LYS A 84 9.668 -3.006 -4.379 1.00 0.00 H new ATOM 0 HB2 LYS A 84 9.191 -0.228 -3.433 1.00 0.00 H new ATOM 0 HB3 LYS A 84 9.448 -1.330 -2.095 1.00 0.00 H new ATOM 0 HG2 LYS A 84 11.322 -1.733 -4.382 1.00 0.00 H new ATOM 0 HG3 LYS A 84 11.481 -0.177 -3.593 1.00 0.00 H new ATOM 0 HD2 LYS A 84 11.551 -2.900 -2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 84 12.938 -1.870 -2.493 1.00 0.00 H new ATOM 0 HE2 LYS A 84 11.121 -0.131 -1.204 1.00 0.00 H new ATOM 0 HE3 LYS A 84 10.888 -1.651 -0.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 12.792 -0.424 0.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 13.316 -1.876 -0.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 13.541 -0.404 -0.971 1.00 0.00 H new ATOM 1348 N LEU A 85 6.858 -2.616 -2.751 1.00 0.00 N ATOM 1349 CA LEU A 85 5.915 -3.364 -1.871 1.00 0.00 C ATOM 1350 C LEU A 85 5.499 -4.674 -2.541 1.00 0.00 C ATOM 1351 O LEU A 85 5.478 -5.720 -1.922 1.00 0.00 O ATOM 1352 CB LEU A 85 4.710 -2.437 -1.707 1.00 0.00 C ATOM 1353 CG LEU A 85 5.188 -1.068 -1.224 1.00 0.00 C ATOM 1354 CD1 LEU A 85 3.987 -0.244 -0.758 1.00 0.00 C ATOM 1355 CD2 LEU A 85 6.165 -1.254 -0.060 1.00 0.00 C ATOM 0 H LEU A 85 6.520 -1.712 -3.081 1.00 0.00 H new ATOM 0 HA LEU A 85 6.361 -3.626 -0.911 1.00 0.00 H new ATOM 0 HB2 LEU A 85 4.182 -2.337 -2.655 1.00 0.00 H new ATOM 0 HB3 LEU A 85 4.005 -2.862 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 85 5.689 -0.547 -2.040 1.00 0.00 H new ATOM 0 HD11 LEU A 85 4.327 0.732 -0.413 1.00 0.00 H new ATOM 0 HD12 LEU A 85 3.291 -0.114 -1.587 1.00 0.00 H new ATOM 0 HD13 LEU A 85 3.485 -0.762 0.059 1.00 0.00 H new ATOM 0 HD21 LEU A 85 6.508 -0.279 0.287 1.00 0.00 H new ATOM 0 HD22 LEU A 85 5.664 -1.774 0.756 1.00 0.00 H new ATOM 0 HD23 LEU A 85 7.020 -1.842 -0.393 1.00 0.00 H new ATOM 1367 N GLN A 86 5.180 -4.627 -3.804 1.00 0.00 N ATOM 1368 CA GLN A 86 4.777 -5.873 -4.515 1.00 0.00 C ATOM 1369 C GLN A 86 5.982 -6.806 -4.641 1.00 0.00 C ATOM 1370 O GLN A 86 5.860 -8.012 -4.554 1.00 0.00 O ATOM 1371 CB GLN A 86 4.304 -5.411 -5.894 1.00 0.00 C ATOM 1372 CG GLN A 86 5.440 -4.675 -6.608 1.00 0.00 C ATOM 1373 CD GLN A 86 5.018 -4.351 -8.042 1.00 0.00 C ATOM 1374 OE1 GLN A 86 3.894 -3.958 -8.283 1.00 0.00 O ATOM 1375 NE2 GLN A 86 5.878 -4.502 -9.012 1.00 0.00 N ATOM 0 H GLN A 86 5.181 -3.781 -4.374 1.00 0.00 H new ATOM 0 HA GLN A 86 3.997 -6.423 -3.987 1.00 0.00 H new ATOM 0 HB2 GLN A 86 3.985 -6.269 -6.486 1.00 0.00 H new ATOM 0 HB3 GLN A 86 3.440 -4.755 -5.792 1.00 0.00 H new ATOM 0 HG2 GLN A 86 5.685 -3.757 -6.074 1.00 0.00 H new ATOM 0 HG3 GLN A 86 6.340 -5.291 -6.613 1.00 0.00 H new ATOM 0 HE21 GLN A 86 6.822 -4.832 -8.810 1.00 0.00 H new ATOM 0 HE22 GLN A 86 5.606 -4.290 -9.972 1.00 0.00 H new ATOM 1384 N ASP A 87 7.147 -6.253 -4.842 1.00 0.00 N ATOM 1385 CA ASP A 87 8.366 -7.103 -4.971 1.00 0.00 C ATOM 1386 C ASP A 87 8.701 -7.755 -3.627 1.00 0.00 C ATOM 1387 O ASP A 87 9.060 -8.913 -3.562 1.00 0.00 O ATOM 1388 CB ASP A 87 9.476 -6.141 -5.390 1.00 0.00 C ATOM 1389 CG ASP A 87 9.641 -6.181 -6.911 1.00 0.00 C ATOM 1390 OD1 ASP A 87 9.127 -7.105 -7.518 1.00 0.00 O ATOM 1391 OD2 ASP A 87 10.279 -5.287 -7.441 1.00 0.00 O ATOM 0 H ASP A 87 7.308 -5.249 -4.923 1.00 0.00 H new ATOM 0 HA ASP A 87 8.232 -7.910 -5.691 1.00 0.00 H new ATOM 0 HB2 ASP A 87 9.235 -5.128 -5.066 1.00 0.00 H new ATOM 0 HB3 ASP A 87 10.412 -6.416 -4.905 1.00 0.00 H new