USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 369 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 43 CYS SG : rot 13:sc= 0.474 USER MOD Set 1.2: A 45 HIS : no HE2:sc= -3.78! K(o=-6.5!,f=-2.6) USER MOD Set 1.3: A 59 CYS SG : rot 64:sc= -0.0437! USER MOD Set 1.4: A 62 CYS SG : rot 78:sc= -3.11! USER MOD Set 2.1: A 28 CYS SG : rot -80:sc= 1.93 USER MOD Set 2.2: A 31 CYS SG : rot -51:sc= 0.863 USER MOD Set 2.3: A 49 CYS SG : rot -84:sc= -0.5 USER MOD Set 2.4: A 52 CYS SG : rot 141:sc= 1.03 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 154:sc= -0.199 (180deg=-0.915) USER MOD Single : A 35 ASN : amide:sc= -0.225 X(o=-0.22,f=-0.22) USER MOD Single : A 48 THR OG1 : rot -112:sc= 0.726 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.912 K(o=-0.91,f=-2!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 MET CE :methyl 175:sc= -12.5! (180deg=-13.2!) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot -43:sc= 0.899 USER MOD Single : A 69 LYS NZ :NH3+ -167:sc= -0.0112 (180deg=-0.164) USER MOD Single : A 70 GLN : amide:sc= -3.05 X(o=-3,f=-3.4!) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.158 -1.991 6.089 1.00 0.00 N ATOM 397 CA LEU A 27 -0.330 -0.546 5.979 1.00 0.00 C ATOM 398 C LEU A 27 0.660 0.190 6.876 1.00 0.00 C ATOM 399 O LEU A 27 1.508 -0.427 7.520 1.00 0.00 O ATOM 400 CB LEU A 27 -1.761 -0.153 6.349 1.00 0.00 C ATOM 401 CG LEU A 27 -2.102 -0.183 7.839 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.244 -1.210 8.562 1.00 0.00 C ATOM 403 CD2 LEU A 27 -1.919 1.196 8.456 1.00 0.00 C ATOM 0 HA LEU A 27 -0.137 -0.260 4.945 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.948 0.853 5.974 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.446 -0.821 5.827 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.147 -0.472 7.947 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.501 -1.217 9.621 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.424 -2.198 8.138 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.191 -0.952 8.445 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.166 1.156 9.517 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.883 1.513 8.337 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.576 1.908 7.957 1.00 0.00 H new ATOM 415 N CYS A 28 0.544 1.513 6.915 1.00 0.00 N ATOM 416 CA CYS A 28 1.427 2.335 7.734 1.00 0.00 C ATOM 417 C CYS A 28 1.628 1.710 9.111 1.00 0.00 C ATOM 418 O CYS A 28 0.953 0.746 9.473 1.00 0.00 O ATOM 419 CB CYS A 28 0.854 3.746 7.881 1.00 0.00 C ATOM 420 SG CYS A 28 2.060 4.981 8.462 1.00 0.00 S ATOM 0 H CYS A 28 -0.153 2.039 6.389 1.00 0.00 H new ATOM 0 HA CYS A 28 2.395 2.393 7.236 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.456 4.067 6.918 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.016 3.716 8.578 1.00 0.00 H new ATOM 0 HG CYS A 28 2.193 4.884 9.752 1.00 0.00 H new ATOM 425 N LYS A 29 2.562 2.265 9.876 1.00 0.00 N ATOM 426 CA LYS A 29 2.853 1.765 11.214 1.00 0.00 C ATOM 427 C LYS A 29 2.897 2.907 12.224 1.00 0.00 C ATOM 428 O LYS A 29 2.511 2.740 13.382 1.00 0.00 O ATOM 429 CB LYS A 29 4.186 1.013 11.221 1.00 0.00 C ATOM 430 CG LYS A 29 4.114 -0.357 10.569 1.00 0.00 C ATOM 431 CD LYS A 29 5.020 -1.356 11.269 1.00 0.00 C ATOM 432 CE LYS A 29 6.471 -0.902 11.250 1.00 0.00 C ATOM 433 NZ LYS A 29 7.325 -1.731 12.145 1.00 0.00 N ATOM 0 H LYS A 29 3.131 3.062 9.591 1.00 0.00 H new ATOM 0 HA LYS A 29 2.055 1.080 11.500 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.935 1.613 10.704 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.524 0.899 12.251 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.086 -0.718 10.592 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.400 -0.277 9.520 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.692 -1.486 12.300 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.936 -2.328 10.783 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.855 -0.955 10.231 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.529 0.142 11.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.306 -1.389 12.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.975 -1.660 13.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.291 -2.723 11.836 1.00 0.00 H new ATOM 447 N ILE A 30 3.368 4.067 11.779 1.00 0.00 N ATOM 448 CA ILE A 30 3.459 5.237 12.644 1.00 0.00 C ATOM 449 C ILE A 30 2.077 5.808 12.943 1.00 0.00 C ATOM 450 O ILE A 30 1.627 5.806 14.089 1.00 0.00 O ATOM 451 CB ILE A 30 4.332 6.337 12.013 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.814 5.979 12.139 1.00 0.00 C ATOM 453 CG2 ILE A 30 4.049 7.680 12.670 1.00 0.00 C ATOM 454 CD1 ILE A 30 6.334 5.144 10.989 1.00 0.00 C ATOM 0 H ILE A 30 3.693 4.222 10.824 1.00 0.00 H new ATOM 0 HA ILE A 30 3.922 4.907 13.574 1.00 0.00 H new ATOM 0 HB ILE A 30 4.085 6.413 10.954 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.397 6.898 12.203 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.970 5.436 13.071 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.674 8.447 12.213 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.999 7.938 12.533 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.271 7.618 13.735 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.391 4.928 11.145 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.776 4.209 10.937 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.210 5.693 10.056 1.00 0.00 H new ATOM 466 N CYS A 31 1.408 6.297 11.904 1.00 0.00 N ATOM 467 CA CYS A 31 0.076 6.871 12.054 1.00 0.00 C ATOM 468 C CYS A 31 -0.997 5.793 11.937 1.00 0.00 C ATOM 469 O CYS A 31 -2.010 5.833 12.635 1.00 0.00 O ATOM 470 CB CYS A 31 -0.157 7.954 10.998 1.00 0.00 C ATOM 471 SG CYS A 31 -0.484 7.306 9.328 1.00 0.00 S ATOM 0 H CYS A 31 1.767 6.307 10.949 1.00 0.00 H new ATOM 0 HA CYS A 31 0.010 7.319 13.046 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.999 8.573 11.307 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.718 8.603 10.959 1.00 0.00 H new ATOM 0 HG CYS A 31 0.444 6.455 9.003 1.00 0.00 H new ATOM 476 N MET A 32 -0.767 4.830 11.050 1.00 0.00 N ATOM 477 CA MET A 32 -1.714 3.740 10.843 1.00 0.00 C ATOM 478 C MET A 32 -3.059 4.273 10.362 1.00 0.00 C ATOM 479 O MET A 32 -4.112 3.860 10.850 1.00 0.00 O ATOM 480 CB MET A 32 -1.900 2.945 12.137 1.00 0.00 C ATOM 481 CG MET A 32 -0.659 2.178 12.562 1.00 0.00 C ATOM 482 SD MET A 32 -0.999 0.972 13.859 1.00 0.00 S ATOM 483 CE MET A 32 -2.080 -0.163 12.992 1.00 0.00 C ATOM 0 H MET A 32 0.066 4.782 10.464 1.00 0.00 H new ATOM 0 HA MET A 32 -1.309 3.081 10.075 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.186 3.629 12.936 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.724 2.244 12.008 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.239 1.666 11.696 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.096 2.881 12.914 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.012 -1.151 13.448 1.00 0.00 H new ATOM 0 HE2 MET A 32 -3.108 0.195 13.053 1.00 0.00 H new ATOM 0 HE3 MET A 32 -1.779 -0.225 11.946 1.00 0.00 H new ATOM 493 N ASP A 33 -3.018 5.191 9.402 1.00 0.00 N ATOM 494 CA ASP A 33 -4.235 5.779 8.855 1.00 0.00 C ATOM 495 C ASP A 33 -4.373 5.458 7.370 1.00 0.00 C ATOM 496 O ASP A 33 -5.406 4.957 6.926 1.00 0.00 O ATOM 497 CB ASP A 33 -4.233 7.294 9.063 1.00 0.00 C ATOM 498 CG ASP A 33 -5.529 7.942 8.616 1.00 0.00 C ATOM 499 OD1 ASP A 33 -6.584 7.280 8.701 1.00 0.00 O ATOM 500 OD2 ASP A 33 -5.487 9.112 8.181 1.00 0.00 O ATOM 0 H ASP A 33 -2.156 5.544 8.987 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.086 5.349 9.383 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.066 7.513 10.118 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -3.402 7.732 8.511 1.00 0.00 H new ATOM 505 N ARG A 34 -3.326 5.752 6.606 1.00 0.00 N ATOM 506 CA ARG A 34 -3.331 5.497 5.171 1.00 0.00 C ATOM 507 C ARG A 34 -2.434 4.311 4.826 1.00 0.00 C ATOM 508 O ARG A 34 -1.521 3.972 5.577 1.00 0.00 O ATOM 509 CB ARG A 34 -2.867 6.739 4.408 1.00 0.00 C ATOM 510 CG ARG A 34 -3.741 7.961 4.646 1.00 0.00 C ATOM 511 CD ARG A 34 -3.622 8.960 3.506 1.00 0.00 C ATOM 512 NE ARG A 34 -4.827 9.774 3.365 1.00 0.00 N ATOM 513 CZ ARG A 34 -5.071 10.858 4.093 1.00 0.00 C ATOM 514 NH1 ARG A 34 -4.198 11.256 5.008 1.00 0.00 N ATOM 515 NH2 ARG A 34 -6.190 11.546 3.906 1.00 0.00 N ATOM 0 H ARG A 34 -2.463 6.167 6.957 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.352 5.257 4.874 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.843 6.973 4.699 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.852 6.515 3.341 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.781 7.651 4.753 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -3.453 8.439 5.582 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.764 9.609 3.681 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.434 8.427 2.574 1.00 0.00 H new ATOM 0 HE ARG A 34 -5.519 9.495 2.669 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.337 10.730 5.154 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -4.388 12.089 5.566 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -6.864 11.243 3.203 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.377 12.378 4.465 1.00 0.00 H new ATOM 529 N ASN A 35 -2.702 3.685 3.684 1.00 0.00 N ATOM 530 CA ASN A 35 -1.920 2.537 3.240 1.00 0.00 C ATOM 531 C ASN A 35 -0.514 2.963 2.830 1.00 0.00 C ATOM 532 O ASN A 35 -0.311 4.068 2.326 1.00 0.00 O ATOM 533 CB ASN A 35 -2.617 1.841 2.070 1.00 0.00 C ATOM 534 CG ASN A 35 -4.125 1.819 2.225 1.00 0.00 C ATOM 535 OD1 ASN A 35 -4.663 1.106 3.073 1.00 0.00 O ATOM 536 ND2 ASN A 35 -4.816 2.602 1.404 1.00 0.00 N ATOM 0 H ASN A 35 -3.454 3.954 3.050 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.840 1.839 4.073 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.357 2.350 1.142 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.248 0.819 1.987 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.834 2.629 1.461 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.329 3.176 0.716 1.00 0.00 H new ATOM 543 N ILE A 36 0.453 2.078 3.047 1.00 0.00 N ATOM 544 CA ILE A 36 1.840 2.362 2.698 1.00 0.00 C ATOM 545 C ILE A 36 2.079 2.179 1.203 1.00 0.00 C ATOM 546 O ILE A 36 1.872 1.095 0.659 1.00 0.00 O ATOM 547 CB ILE A 36 2.813 1.456 3.477 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.416 -0.013 3.317 1.00 0.00 C ATOM 549 CG2 ILE A 36 2.838 1.847 4.947 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.210 -0.741 2.255 1.00 0.00 C ATOM 0 H ILE A 36 0.302 1.159 3.463 1.00 0.00 H new ATOM 0 HA ILE A 36 2.028 3.401 2.969 1.00 0.00 H new ATOM 0 HB ILE A 36 3.815 1.588 3.069 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.548 -0.523 4.271 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.356 -0.070 3.069 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.530 1.198 5.484 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.164 2.883 5.042 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.839 1.740 5.369 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.875 -1.777 2.197 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.059 -0.256 1.291 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.269 -0.716 2.511 1.00 0.00 H new ATOM 562 N ALA A 37 2.517 3.247 0.545 1.00 0.00 N ATOM 563 CA ALA A 37 2.788 3.203 -0.887 1.00 0.00 C ATOM 564 C ALA A 37 4.114 3.880 -1.215 1.00 0.00 C ATOM 565 O ALA A 37 4.331 4.328 -2.342 1.00 0.00 O ATOM 566 CB ALA A 37 1.653 3.860 -1.659 1.00 0.00 C ATOM 0 H ALA A 37 2.692 4.153 0.980 1.00 0.00 H new ATOM 0 HA ALA A 37 2.859 2.157 -1.187 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.868 3.820 -2.727 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.722 3.331 -1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.555 4.900 -1.347 1.00 0.00 H new ATOM 572 N ILE A 38 4.998 3.952 -0.225 1.00 0.00 N ATOM 573 CA ILE A 38 6.303 4.575 -0.410 1.00 0.00 C ATOM 574 C ILE A 38 7.361 3.899 0.455 1.00 0.00 C ATOM 575 O ILE A 38 7.058 3.360 1.519 1.00 0.00 O ATOM 576 CB ILE A 38 6.263 6.077 -0.073 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.323 6.812 -1.031 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.662 6.671 -0.135 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.866 6.929 -2.438 1.00 0.00 C ATOM 0 H ILE A 38 4.834 3.587 0.713 1.00 0.00 H new ATOM 0 HA ILE A 38 6.565 4.454 -1.461 1.00 0.00 H new ATOM 0 HB ILE A 38 5.883 6.197 0.942 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.367 6.290 -1.061 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.128 7.811 -0.641 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.617 7.733 0.106 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.305 6.163 0.584 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.067 6.543 -1.139 1.00 0.00 H new ATOM 0 HD11 ILE A 38 5.148 7.461 -3.062 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.808 7.478 -2.420 1.00 0.00 H new ATOM 0 HD13 ILE A 38 6.034 5.933 -2.847 1.00 0.00 H new ATOM 591 N VAL A 39 8.607 3.933 -0.009 1.00 0.00 N ATOM 592 CA VAL A 39 9.712 3.327 0.723 1.00 0.00 C ATOM 593 C VAL A 39 10.854 4.319 0.915 1.00 0.00 C ATOM 594 O VAL A 39 10.789 5.455 0.446 1.00 0.00 O ATOM 595 CB VAL A 39 10.248 2.078 -0.002 1.00 0.00 C ATOM 596 CG1 VAL A 39 9.100 1.184 -0.445 1.00 0.00 C ATOM 597 CG2 VAL A 39 11.109 2.481 -1.189 1.00 0.00 C ATOM 0 H VAL A 39 8.876 4.374 -0.889 1.00 0.00 H new ATOM 0 HA VAL A 39 9.322 3.033 1.698 1.00 0.00 H new ATOM 0 HB VAL A 39 10.869 1.513 0.694 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.498 0.307 -0.955 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.528 0.868 0.427 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.451 1.736 -1.125 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.480 1.587 -1.690 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.513 3.068 -1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.952 3.078 -0.841 1.00 0.00 H new ATOM 607 N PHE A 40 11.900 3.881 1.608 1.00 0.00 N ATOM 608 CA PHE A 40 13.057 4.731 1.863 1.00 0.00 C ATOM 609 C PHE A 40 14.277 4.234 1.093 1.00 0.00 C ATOM 610 O PHE A 40 14.296 3.107 0.598 1.00 0.00 O ATOM 611 CB PHE A 40 13.367 4.771 3.361 1.00 0.00 C ATOM 612 CG PHE A 40 12.204 5.214 4.202 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.535 6.393 3.917 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.780 4.451 5.277 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.465 6.803 4.689 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.710 4.855 6.054 1.00 0.00 C ATOM 617 CZ PHE A 40 10.051 6.033 5.758 1.00 0.00 C ATOM 0 H PHE A 40 11.970 2.943 2.003 1.00 0.00 H new ATOM 0 HA PHE A 40 12.819 5.738 1.521 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.683 3.779 3.685 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.207 5.445 3.532 1.00 0.00 H new ATOM 0 HD1 PHE A 40 11.854 6.999 3.082 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.291 3.529 5.511 1.00 0.00 H new ATOM 0 HE1 PHE A 40 9.953 7.725 4.457 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.390 4.251 6.890 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.214 6.351 6.362 1.00 0.00 H new ATOM 627 N VAL A 41 15.295 5.083 0.996 1.00 0.00 N ATOM 628 CA VAL A 41 16.520 4.731 0.287 1.00 0.00 C ATOM 629 C VAL A 41 17.753 5.175 1.066 1.00 0.00 C ATOM 630 O VAL A 41 17.796 6.262 1.642 1.00 0.00 O ATOM 631 CB VAL A 41 16.558 5.365 -1.116 1.00 0.00 C ATOM 632 CG1 VAL A 41 17.908 5.125 -1.774 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.430 4.817 -1.979 1.00 0.00 C ATOM 0 H VAL A 41 15.296 6.020 1.400 1.00 0.00 H new ATOM 0 HA VAL A 41 16.527 3.646 0.188 1.00 0.00 H new ATOM 0 HB VAL A 41 16.417 6.441 -1.013 1.00 0.00 H new ATOM 0 HG11 VAL A 41 17.916 5.580 -2.764 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.694 5.570 -1.164 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.083 4.053 -1.866 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.472 5.276 -2.967 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.538 3.737 -2.076 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.471 5.046 -1.513 1.00 0.00 H new ATOM 643 N PRO A 42 18.781 4.314 1.086 1.00 0.00 N ATOM 644 CA PRO A 42 18.741 3.017 0.405 1.00 0.00 C ATOM 645 C PRO A 42 17.782 2.039 1.076 1.00 0.00 C ATOM 646 O PRO A 42 16.974 1.390 0.411 1.00 0.00 O ATOM 647 CB PRO A 42 20.182 2.513 0.515 1.00 0.00 C ATOM 648 CG PRO A 42 20.730 3.194 1.721 1.00 0.00 C ATOM 649 CD PRO A 42 20.062 4.541 1.776 1.00 0.00 C ATOM 0 HA PRO A 42 18.384 3.107 -0.621 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.215 1.429 0.623 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.758 2.762 -0.376 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.522 2.618 2.623 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.813 3.298 1.652 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.912 4.874 2.803 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.657 5.306 1.277 1.00 0.00 H new ATOM 657 N CYS A 43 17.877 1.938 2.398 1.00 0.00 N ATOM 658 CA CYS A 43 17.018 1.039 3.160 1.00 0.00 C ATOM 659 C CYS A 43 15.567 1.156 2.703 1.00 0.00 C ATOM 660 O CYS A 43 14.939 2.203 2.855 1.00 0.00 O ATOM 661 CB CYS A 43 17.120 1.349 4.655 1.00 0.00 C ATOM 662 SG CYS A 43 16.242 2.862 5.163 1.00 0.00 S ATOM 0 H CYS A 43 18.540 2.468 2.964 1.00 0.00 H new ATOM 0 HA CYS A 43 17.355 0.018 2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.722 0.505 5.218 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.172 1.445 4.924 1.00 0.00 H new ATOM 0 HG CYS A 43 15.461 3.255 4.200 1.00 0.00 H new ATOM 667 N GLY A 44 15.039 0.072 2.142 1.00 0.00 N ATOM 668 CA GLY A 44 13.666 0.073 1.672 1.00 0.00 C ATOM 669 C GLY A 44 12.695 -0.440 2.716 1.00 0.00 C ATOM 670 O GLY A 44 12.612 -1.645 2.958 1.00 0.00 O ATOM 0 H GLY A 44 15.538 -0.807 2.005 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.384 1.086 1.385 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.591 -0.544 0.777 1.00 0.00 H new ATOM 674 N HIS A 45 11.960 0.475 3.339 1.00 0.00 N ATOM 675 CA HIS A 45 10.990 0.108 4.365 1.00 0.00 C ATOM 676 C HIS A 45 9.614 0.683 4.042 1.00 0.00 C ATOM 677 O HIS A 45 9.361 1.871 4.249 1.00 0.00 O ATOM 678 CB HIS A 45 11.453 0.603 5.735 1.00 0.00 C ATOM 679 CG HIS A 45 12.656 -0.120 6.258 1.00 0.00 C ATOM 680 ND1 HIS A 45 13.934 0.391 6.183 1.00 0.00 N ATOM 681 CD2 HIS A 45 12.769 -1.323 6.869 1.00 0.00 C ATOM 682 CE1 HIS A 45 14.782 -0.466 6.723 1.00 0.00 C ATOM 683 NE2 HIS A 45 14.100 -1.515 7.147 1.00 0.00 N ATOM 0 H HIS A 45 12.017 1.476 3.152 1.00 0.00 H new ATOM 0 HA HIS A 45 10.915 -0.979 4.386 1.00 0.00 H new ATOM 0 HB2 HIS A 45 11.679 1.667 5.670 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.635 0.493 6.447 1.00 0.00 H new ATOM 0 HD1 HIS A 45 14.186 1.291 5.774 1.00 0.00 H new ATOM 0 HD2 HIS A 45 11.962 -2.005 7.096 1.00 0.00 H new ATOM 0 HE1 HIS A 45 15.851 -0.332 6.804 1.00 0.00 H new ATOM 691 N LEU A 46 8.728 -0.167 3.534 1.00 0.00 N ATOM 692 CA LEU A 46 7.377 0.256 3.182 1.00 0.00 C ATOM 693 C LEU A 46 6.465 0.240 4.404 1.00 0.00 C ATOM 694 O LEU A 46 5.277 -0.066 4.302 1.00 0.00 O ATOM 695 CB LEU A 46 6.805 -0.652 2.092 1.00 0.00 C ATOM 696 CG LEU A 46 7.361 -2.076 2.045 1.00 0.00 C ATOM 697 CD1 LEU A 46 8.753 -2.085 1.432 1.00 0.00 C ATOM 698 CD2 LEU A 46 7.386 -2.685 3.439 1.00 0.00 C ATOM 0 H LEU A 46 8.921 -1.153 3.357 1.00 0.00 H new ATOM 0 HA LEU A 46 7.429 1.277 2.805 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.725 -0.709 2.225 1.00 0.00 H new ATOM 0 HB3 LEU A 46 6.983 -0.182 1.125 1.00 0.00 H new ATOM 0 HG LEU A 46 6.706 -2.681 1.418 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.133 -3.106 1.407 1.00 0.00 H new ATOM 0 HD12 LEU A 46 8.706 -1.690 0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.419 -1.465 2.032 1.00 0.00 H new ATOM 0 HD21 LEU A 46 7.784 -3.698 3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.018 -2.080 4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 46 6.374 -2.714 3.842 1.00 0.00 H new ATOM 710 N VAL A 47 7.028 0.574 5.561 1.00 0.00 N ATOM 711 CA VAL A 47 6.266 0.602 6.803 1.00 0.00 C ATOM 712 C VAL A 47 5.515 1.920 6.958 1.00 0.00 C ATOM 713 O VAL A 47 4.489 1.987 7.636 1.00 0.00 O ATOM 714 CB VAL A 47 7.178 0.396 8.027 1.00 0.00 C ATOM 715 CG1 VAL A 47 7.768 -1.006 8.024 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.278 1.447 8.053 1.00 0.00 C ATOM 0 H VAL A 47 8.010 0.829 5.664 1.00 0.00 H new ATOM 0 HA VAL A 47 5.549 -0.217 6.752 1.00 0.00 H new ATOM 0 HB VAL A 47 6.577 0.509 8.930 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.409 -1.133 8.896 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.963 -1.740 8.056 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.355 -1.152 7.117 1.00 0.00 H new ATOM 0 HG21 VAL A 47 8.913 1.287 8.924 1.00 0.00 H new ATOM 0 HG22 VAL A 47 8.878 1.368 7.147 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.831 2.440 8.107 1.00 0.00 H new ATOM 726 N THR A 48 6.033 2.967 6.325 1.00 0.00 N ATOM 727 CA THR A 48 5.412 4.284 6.392 1.00 0.00 C ATOM 728 C THR A 48 4.603 4.576 5.134 1.00 0.00 C ATOM 729 O THR A 48 4.838 3.984 4.080 1.00 0.00 O ATOM 730 CB THR A 48 6.465 5.393 6.579 1.00 0.00 C ATOM 731 OG1 THR A 48 7.371 5.400 5.470 1.00 0.00 O ATOM 732 CG2 THR A 48 7.241 5.189 7.872 1.00 0.00 C ATOM 0 H THR A 48 6.881 2.929 5.760 1.00 0.00 H new ATOM 0 HA THR A 48 4.746 4.275 7.255 1.00 0.00 H new ATOM 0 HB THR A 48 5.947 6.351 6.631 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.258 5.109 5.770 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.979 5.984 7.983 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.553 5.212 8.717 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.748 4.225 7.844 1.00 0.00 H new ATOM 740 N CYS A 49 3.648 5.493 5.249 1.00 0.00 N ATOM 741 CA CYS A 49 2.803 5.864 4.121 1.00 0.00 C ATOM 742 C CYS A 49 3.212 7.222 3.558 1.00 0.00 C ATOM 743 O CYS A 49 3.852 8.022 4.240 1.00 0.00 O ATOM 744 CB CYS A 49 1.333 5.899 4.547 1.00 0.00 C ATOM 745 SG CYS A 49 0.941 7.201 5.758 1.00 0.00 S ATOM 0 H CYS A 49 3.440 5.993 6.113 1.00 0.00 H new ATOM 0 HA CYS A 49 2.931 5.113 3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.713 6.042 3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.065 4.931 4.971 1.00 0.00 H new ATOM 0 HG CYS A 49 1.217 6.777 6.956 1.00 0.00 H new ATOM 750 N LYS A 50 2.839 7.474 2.308 1.00 0.00 N ATOM 751 CA LYS A 50 3.166 8.735 1.652 1.00 0.00 C ATOM 752 C LYS A 50 3.163 9.886 2.652 1.00 0.00 C ATOM 753 O LYS A 50 4.111 10.668 2.715 1.00 0.00 O ATOM 754 CB LYS A 50 2.168 9.021 0.526 1.00 0.00 C ATOM 755 CG LYS A 50 2.671 10.033 -0.489 1.00 0.00 C ATOM 756 CD LYS A 50 1.567 10.462 -1.441 1.00 0.00 C ATOM 757 CE LYS A 50 0.790 11.650 -0.895 1.00 0.00 C ATOM 758 NZ LYS A 50 0.081 12.392 -1.974 1.00 0.00 N ATOM 0 H LYS A 50 2.310 6.822 1.729 1.00 0.00 H new ATOM 0 HA LYS A 50 4.167 8.647 1.230 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.935 8.088 0.012 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.237 9.386 0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.065 10.907 0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.495 9.602 -1.057 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.999 10.722 -2.407 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.886 9.628 -1.610 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.067 11.303 -0.157 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.473 12.325 -0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.437 13.194 -1.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.773 12.745 -2.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.590 11.755 -2.450 1.00 0.00 H new ATOM 772 N GLN A 51 2.092 9.983 3.433 1.00 0.00 N ATOM 773 CA GLN A 51 1.967 11.038 4.432 1.00 0.00 C ATOM 774 C GLN A 51 3.177 11.055 5.360 1.00 0.00 C ATOM 775 O GLN A 51 3.948 12.015 5.376 1.00 0.00 O ATOM 776 CB GLN A 51 0.686 10.850 5.246 1.00 0.00 C ATOM 777 CG GLN A 51 -0.585 11.027 4.431 1.00 0.00 C ATOM 778 CD GLN A 51 -0.537 12.246 3.532 1.00 0.00 C ATOM 779 OE1 GLN A 51 0.094 13.251 3.862 1.00 0.00 O ATOM 780 NE2 GLN A 51 -1.205 12.165 2.388 1.00 0.00 N ATOM 0 H GLN A 51 1.298 9.344 3.393 1.00 0.00 H new ATOM 0 HA GLN A 51 1.919 11.994 3.910 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.689 9.853 5.687 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.681 11.563 6.070 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.748 10.138 3.822 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -1.436 11.112 5.106 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.715 11.313 2.154 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -1.209 12.955 1.743 1.00 0.00 H new ATOM 789 N CYS A 52 3.338 9.986 6.133 1.00 0.00 N ATOM 790 CA CYS A 52 4.453 9.877 7.066 1.00 0.00 C ATOM 791 C CYS A 52 5.787 9.952 6.329 1.00 0.00 C ATOM 792 O CYS A 52 6.611 10.825 6.604 1.00 0.00 O ATOM 793 CB CYS A 52 4.364 8.565 7.849 1.00 0.00 C ATOM 794 SG CYS A 52 2.870 8.415 8.881 1.00 0.00 S ATOM 0 H CYS A 52 2.710 9.182 6.132 1.00 0.00 H new ATOM 0 HA CYS A 52 4.395 10.713 7.763 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.392 7.732 7.146 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.244 8.474 8.486 1.00 0.00 H new ATOM 0 HG CYS A 52 2.432 7.192 8.836 1.00 0.00 H new ATOM 799 N ALA A 53 5.993 9.032 5.393 1.00 0.00 N ATOM 800 CA ALA A 53 7.225 8.996 4.615 1.00 0.00 C ATOM 801 C ALA A 53 7.657 10.399 4.204 1.00 0.00 C ATOM 802 O ALA A 53 8.830 10.753 4.310 1.00 0.00 O ATOM 803 CB ALA A 53 7.049 8.115 3.387 1.00 0.00 C ATOM 0 H ALA A 53 5.322 8.301 5.155 1.00 0.00 H new ATOM 0 HA ALA A 53 8.009 8.573 5.243 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.977 8.098 2.816 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.796 7.102 3.699 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.247 8.514 2.765 1.00 0.00 H new ATOM 809 N GLU A 54 6.700 11.194 3.734 1.00 0.00 N ATOM 810 CA GLU A 54 6.983 12.559 3.306 1.00 0.00 C ATOM 811 C GLU A 54 7.298 13.450 4.503 1.00 0.00 C ATOM 812 O GLU A 54 8.235 14.247 4.468 1.00 0.00 O ATOM 813 CB GLU A 54 5.795 13.130 2.529 1.00 0.00 C ATOM 814 CG GLU A 54 5.699 12.620 1.101 1.00 0.00 C ATOM 815 CD GLU A 54 4.880 13.533 0.209 1.00 0.00 C ATOM 816 OE1 GLU A 54 3.696 13.769 0.528 1.00 0.00 O ATOM 817 OE2 GLU A 54 5.425 14.011 -0.808 1.00 0.00 O ATOM 0 H GLU A 54 5.723 10.916 3.640 1.00 0.00 H new ATOM 0 HA GLU A 54 7.856 12.535 2.654 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.874 12.883 3.057 1.00 0.00 H new ATOM 0 HB3 GLU A 54 5.871 14.217 2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.702 12.519 0.687 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.253 11.625 1.104 1.00 0.00 H new ATOM 824 N ALA A 55 6.507 13.310 5.562 1.00 0.00 N ATOM 825 CA ALA A 55 6.702 14.101 6.771 1.00 0.00 C ATOM 826 C ALA A 55 8.096 13.885 7.350 1.00 0.00 C ATOM 827 O ALA A 55 8.786 14.840 7.707 1.00 0.00 O ATOM 828 CB ALA A 55 5.639 13.757 7.804 1.00 0.00 C ATOM 0 H ALA A 55 5.725 12.656 5.607 1.00 0.00 H new ATOM 0 HA ALA A 55 6.607 15.154 6.506 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.797 14.355 8.702 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.651 13.970 7.395 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.706 12.699 8.057 1.00 0.00 H new ATOM 834 N VAL A 56 8.504 12.623 7.442 1.00 0.00 N ATOM 835 CA VAL A 56 9.816 12.281 7.978 1.00 0.00 C ATOM 836 C VAL A 56 10.889 12.363 6.898 1.00 0.00 C ATOM 837 O VAL A 56 10.801 11.693 5.869 1.00 0.00 O ATOM 838 CB VAL A 56 9.823 10.866 8.586 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.851 10.782 9.753 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.486 9.829 7.526 1.00 0.00 C ATOM 0 H VAL A 56 7.945 11.821 7.152 1.00 0.00 H new ATOM 0 HA VAL A 56 10.036 13.006 8.762 1.00 0.00 H new ATOM 0 HB VAL A 56 10.824 10.656 8.962 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.869 9.775 10.170 1.00 0.00 H new ATOM 0 HG12 VAL A 56 9.142 11.498 10.521 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.844 11.012 9.405 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.496 8.835 7.973 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.496 10.034 7.118 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.224 9.874 6.726 1.00 0.00 H new ATOM 850 N ASP A 57 11.902 13.187 7.140 1.00 0.00 N ATOM 851 CA ASP A 57 12.995 13.356 6.188 1.00 0.00 C ATOM 852 C ASP A 57 14.078 12.306 6.413 1.00 0.00 C ATOM 853 O ASP A 57 15.226 12.486 6.008 1.00 0.00 O ATOM 854 CB ASP A 57 13.593 14.758 6.310 1.00 0.00 C ATOM 855 CG ASP A 57 12.791 15.798 5.551 1.00 0.00 C ATOM 856 OD1 ASP A 57 12.855 15.802 4.304 1.00 0.00 O ATOM 857 OD2 ASP A 57 12.100 16.606 6.205 1.00 0.00 O ATOM 0 H ASP A 57 11.990 13.749 7.987 1.00 0.00 H new ATOM 0 HA ASP A 57 12.593 13.227 5.183 1.00 0.00 H new ATOM 0 HB2 ASP A 57 13.642 15.038 7.362 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.616 14.747 5.934 1.00 0.00 H new ATOM 862 N LYS A 58 13.705 11.208 7.063 1.00 0.00 N ATOM 863 CA LYS A 58 14.644 10.128 7.342 1.00 0.00 C ATOM 864 C LYS A 58 13.933 8.945 7.992 1.00 0.00 C ATOM 865 O LYS A 58 13.189 9.110 8.959 1.00 0.00 O ATOM 866 CB LYS A 58 15.768 10.625 8.253 1.00 0.00 C ATOM 867 CG LYS A 58 15.271 11.322 9.508 1.00 0.00 C ATOM 868 CD LYS A 58 16.413 11.964 10.278 1.00 0.00 C ATOM 869 CE LYS A 58 16.660 13.393 9.820 1.00 0.00 C ATOM 870 NZ LYS A 58 15.729 14.354 10.474 1.00 0.00 N ATOM 0 H LYS A 58 12.759 11.043 7.406 1.00 0.00 H new ATOM 0 HA LYS A 58 15.072 9.797 6.396 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.392 9.779 8.540 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.401 11.312 7.692 1.00 0.00 H new ATOM 0 HG2 LYS A 58 14.540 12.084 9.237 1.00 0.00 H new ATOM 0 HG3 LYS A 58 14.759 10.602 10.147 1.00 0.00 H new ATOM 0 HD2 LYS A 58 16.184 11.957 11.344 1.00 0.00 H new ATOM 0 HD3 LYS A 58 17.320 11.376 10.143 1.00 0.00 H new ATOM 0 HE2 LYS A 58 17.689 13.674 10.045 1.00 0.00 H new ATOM 0 HE3 LYS A 58 16.543 13.453 8.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 15.930 15.317 10.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 14.748 14.102 10.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 15.858 14.316 11.505 1.00 0.00 H new ATOM 884 N CYS A 59 14.169 7.752 7.456 1.00 0.00 N ATOM 885 CA CYS A 59 13.553 6.541 7.984 1.00 0.00 C ATOM 886 C CYS A 59 13.570 6.543 9.510 1.00 0.00 C ATOM 887 O CYS A 59 14.624 6.482 10.144 1.00 0.00 O ATOM 888 CB CYS A 59 14.280 5.302 7.457 1.00 0.00 C ATOM 889 SG CYS A 59 13.434 3.731 7.823 1.00 0.00 S ATOM 0 H CYS A 59 14.783 7.598 6.656 1.00 0.00 H new ATOM 0 HA CYS A 59 12.516 6.515 7.649 1.00 0.00 H new ATOM 0 HB2 CYS A 59 14.399 5.395 6.378 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.281 5.272 7.886 1.00 0.00 H new ATOM 0 HG CYS A 59 12.286 3.704 7.214 1.00 0.00 H new ATOM 894 N PRO A 60 12.375 6.613 10.115 1.00 0.00 N ATOM 895 CA PRO A 60 12.225 6.624 11.573 1.00 0.00 C ATOM 896 C PRO A 60 12.573 5.279 12.201 1.00 0.00 C ATOM 897 O PRO A 60 12.481 5.109 13.417 1.00 0.00 O ATOM 898 CB PRO A 60 10.741 6.941 11.775 1.00 0.00 C ATOM 899 CG PRO A 60 10.080 6.470 10.526 1.00 0.00 C ATOM 900 CD PRO A 60 11.078 6.688 9.422 1.00 0.00 C ATOM 0 HA PRO A 60 12.896 7.341 12.046 1.00 0.00 H new ATOM 0 HB2 PRO A 60 10.343 6.429 12.651 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.581 8.008 11.929 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.806 5.418 10.602 1.00 0.00 H new ATOM 0 HG3 PRO A 60 9.161 7.026 10.337 1.00 0.00 H new ATOM 0 HD2 PRO A 60 10.992 5.927 8.647 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.937 7.654 8.937 1.00 0.00 H new ATOM 908 N MET A 61 12.974 4.327 11.366 1.00 0.00 N ATOM 909 CA MET A 61 13.337 2.997 11.841 1.00 0.00 C ATOM 910 C MET A 61 14.850 2.802 11.807 1.00 0.00 C ATOM 911 O MET A 61 15.427 2.187 12.704 1.00 0.00 O ATOM 912 CB MET A 61 12.654 1.924 10.991 1.00 0.00 C ATOM 913 CG MET A 61 11.136 1.999 11.021 1.00 0.00 C ATOM 914 SD MET A 61 10.470 3.090 9.749 1.00 0.00 S ATOM 915 CE MET A 61 8.788 3.300 10.331 1.00 0.00 C ATOM 0 H MET A 61 13.056 4.451 10.357 1.00 0.00 H new ATOM 0 HA MET A 61 12.999 2.902 12.873 1.00 0.00 H new ATOM 0 HB2 MET A 61 12.994 2.019 9.960 1.00 0.00 H new ATOM 0 HB3 MET A 61 12.968 0.941 11.341 1.00 0.00 H new ATOM 0 HG2 MET A 61 10.724 0.999 10.889 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.813 2.350 12.001 1.00 0.00 H new ATOM 0 HE1 MET A 61 8.271 4.021 9.698 1.00 0.00 H new ATOM 0 HE2 MET A 61 8.267 2.343 10.291 1.00 0.00 H new ATOM 0 HE3 MET A 61 8.801 3.663 11.359 1.00 0.00 H new ATOM 925 N CYS A 62 15.487 3.329 10.766 1.00 0.00 N ATOM 926 CA CYS A 62 16.932 3.213 10.615 1.00 0.00 C ATOM 927 C CYS A 62 17.605 4.575 10.758 1.00 0.00 C ATOM 928 O CYS A 62 18.832 4.673 10.776 1.00 0.00 O ATOM 929 CB CYS A 62 17.276 2.602 9.255 1.00 0.00 C ATOM 930 SG CYS A 62 16.219 1.195 8.783 1.00 0.00 S ATOM 0 H CYS A 62 15.024 3.841 10.015 1.00 0.00 H new ATOM 0 HA CYS A 62 17.304 2.559 11.404 1.00 0.00 H new ATOM 0 HB2 CYS A 62 17.196 3.375 8.491 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.315 2.273 9.269 1.00 0.00 H new ATOM 0 HG CYS A 62 15.071 1.637 8.362 1.00 0.00 H new ATOM 935 N TYR A 63 16.794 5.621 10.858 1.00 0.00 N ATOM 936 CA TYR A 63 17.310 6.978 10.998 1.00 0.00 C ATOM 937 C TYR A 63 18.204 7.344 9.817 1.00 0.00 C ATOM 938 O TYR A 63 19.079 8.204 9.927 1.00 0.00 O ATOM 939 CB TYR A 63 18.091 7.118 12.305 1.00 0.00 C ATOM 940 CG TYR A 63 17.403 6.481 13.492 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.069 6.750 13.773 1.00 0.00 C ATOM 942 CD2 TYR A 63 18.087 5.611 14.333 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.436 6.172 14.856 1.00 0.00 C ATOM 944 CE2 TYR A 63 17.462 5.027 15.417 1.00 0.00 C ATOM 945 CZ TYR A 63 16.137 5.311 15.675 1.00 0.00 C ATOM 946 OH TYR A 63 15.511 4.732 16.755 1.00 0.00 O ATOM 0 H TYR A 63 15.776 5.556 10.845 1.00 0.00 H new ATOM 0 HA TYR A 63 16.462 7.662 11.015 1.00 0.00 H new ATOM 0 HB2 TYR A 63 19.075 6.666 12.181 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.250 8.176 12.512 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.517 7.423 13.133 1.00 0.00 H new ATOM 0 HD2 TYR A 63 19.125 5.388 14.135 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.399 6.393 15.060 1.00 0.00 H new ATOM 0 HE2 TYR A 63 18.008 4.352 16.059 1.00 0.00 H new ATOM 0 HH TYR A 63 16.144 4.152 17.228 1.00 0.00 H new ATOM 956 N THR A 64 17.979 6.685 8.685 1.00 0.00 N ATOM 957 CA THR A 64 18.763 6.939 7.483 1.00 0.00 C ATOM 958 C THR A 64 18.072 7.955 6.580 1.00 0.00 C ATOM 959 O THR A 64 16.990 7.697 6.053 1.00 0.00 O ATOM 960 CB THR A 64 19.005 5.643 6.686 1.00 0.00 C ATOM 961 OG1 THR A 64 19.938 4.808 7.382 1.00 0.00 O ATOM 962 CG2 THR A 64 19.536 5.954 5.295 1.00 0.00 C ATOM 0 H THR A 64 17.259 5.971 8.575 1.00 0.00 H new ATOM 0 HA THR A 64 19.722 7.341 7.810 1.00 0.00 H new ATOM 0 HB THR A 64 18.053 5.121 6.586 1.00 0.00 H new ATOM 0 HG1 THR A 64 20.086 3.985 6.870 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.699 5.023 4.751 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.812 6.566 4.758 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.478 6.496 5.378 1.00 0.00 H new ATOM 970 N VAL A 65 18.704 9.111 6.406 1.00 0.00 N ATOM 971 CA VAL A 65 18.151 10.166 5.565 1.00 0.00 C ATOM 972 C VAL A 65 17.622 9.601 4.251 1.00 0.00 C ATOM 973 O VAL A 65 18.351 8.940 3.511 1.00 0.00 O ATOM 974 CB VAL A 65 19.202 11.249 5.259 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.639 12.283 4.296 1.00 0.00 C ATOM 976 CG2 VAL A 65 19.677 11.909 6.545 1.00 0.00 C ATOM 0 H VAL A 65 19.600 9.341 6.836 1.00 0.00 H new ATOM 0 HA VAL A 65 17.328 10.616 6.121 1.00 0.00 H new ATOM 0 HB VAL A 65 20.060 10.774 4.783 1.00 0.00 H new ATOM 0 HG11 VAL A 65 19.396 13.040 4.092 1.00 0.00 H new ATOM 0 HG12 VAL A 65 18.353 11.795 3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 65 17.764 12.756 4.741 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.419 12.672 6.310 1.00 0.00 H new ATOM 0 HG22 VAL A 65 18.830 12.371 7.051 1.00 0.00 H new ATOM 0 HG23 VAL A 65 20.123 11.157 7.197 1.00 0.00 H new ATOM 986 N ILE A 66 16.351 9.866 3.969 1.00 0.00 N ATOM 987 CA ILE A 66 15.725 9.385 2.743 1.00 0.00 C ATOM 988 C ILE A 66 16.070 10.285 1.561 1.00 0.00 C ATOM 989 O ILE A 66 15.365 11.254 1.278 1.00 0.00 O ATOM 990 CB ILE A 66 14.194 9.308 2.886 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.816 8.546 4.159 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.581 8.643 1.663 1.00 0.00 C ATOM 993 CD1 ILE A 66 12.553 9.057 4.816 1.00 0.00 C ATOM 0 H ILE A 66 15.735 10.411 4.572 1.00 0.00 H new ATOM 0 HA ILE A 66 16.115 8.384 2.560 1.00 0.00 H new ATOM 0 HB ILE A 66 13.799 10.321 2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 66 13.689 7.491 3.917 1.00 0.00 H new ATOM 0 HG13 ILE A 66 14.639 8.613 4.871 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.498 8.596 1.779 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.826 9.222 0.773 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.979 7.634 1.560 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.346 8.471 5.711 1.00 0.00 H new ATOM 0 HD12 ILE A 66 12.683 10.104 5.090 1.00 0.00 H new ATOM 0 HD13 ILE A 66 11.718 8.965 4.121 1.00 0.00 H new ATOM 1005 N THR A 67 17.157 9.955 0.871 1.00 0.00 N ATOM 1006 CA THR A 67 17.595 10.732 -0.282 1.00 0.00 C ATOM 1007 C THR A 67 16.852 10.310 -1.544 1.00 0.00 C ATOM 1008 O THR A 67 17.279 10.612 -2.658 1.00 0.00 O ATOM 1009 CB THR A 67 19.110 10.582 -0.518 1.00 0.00 C ATOM 1010 OG1 THR A 67 19.538 11.484 -1.544 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.457 9.155 -0.913 1.00 0.00 C ATOM 0 H THR A 67 17.750 9.155 1.091 1.00 0.00 H new ATOM 0 HA THR A 67 17.370 11.776 -0.063 1.00 0.00 H new ATOM 0 HB THR A 67 19.626 10.820 0.412 1.00 0.00 H new ATOM 0 HG1 THR A 67 18.888 11.477 -2.277 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.532 9.073 -1.074 1.00 0.00 H new ATOM 0 HG22 THR A 67 19.157 8.474 -0.117 1.00 0.00 H new ATOM 0 HG23 THR A 67 18.931 8.894 -1.831 1.00 0.00 H new ATOM 1019 N PHE A 68 15.736 9.612 -1.362 1.00 0.00 N ATOM 1020 CA PHE A 68 14.932 9.148 -2.487 1.00 0.00 C ATOM 1021 C PHE A 68 13.565 8.662 -2.015 1.00 0.00 C ATOM 1022 O PHE A 68 13.462 7.891 -1.061 1.00 0.00 O ATOM 1023 CB PHE A 68 15.657 8.024 -3.230 1.00 0.00 C ATOM 1024 CG PHE A 68 15.146 7.800 -4.624 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.496 8.662 -5.651 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.316 6.728 -4.909 1.00 0.00 C ATOM 1027 CE1 PHE A 68 15.027 8.459 -6.935 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.843 6.520 -6.191 1.00 0.00 C ATOM 1029 CZ PHE A 68 14.200 7.386 -7.205 1.00 0.00 C ATOM 0 H PHE A 68 15.368 9.355 -0.446 1.00 0.00 H new ATOM 0 HA PHE A 68 14.785 9.987 -3.167 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.721 8.256 -3.275 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.556 7.099 -2.662 1.00 0.00 H new ATOM 0 HD1 PHE A 68 16.143 9.502 -5.446 1.00 0.00 H new ATOM 0 HD2 PHE A 68 14.035 6.046 -4.120 1.00 0.00 H new ATOM 0 HE1 PHE A 68 15.307 9.139 -7.726 1.00 0.00 H new ATOM 0 HE2 PHE A 68 13.195 5.681 -6.399 1.00 0.00 H new ATOM 0 HZ PHE A 68 13.833 7.225 -8.208 1.00 0.00 H new ATOM 1039 N LYS A 69 12.516 9.120 -2.689 1.00 0.00 N ATOM 1040 CA LYS A 69 11.154 8.734 -2.341 1.00 0.00 C ATOM 1041 C LYS A 69 10.589 7.752 -3.363 1.00 0.00 C ATOM 1042 O LYS A 69 9.597 8.042 -4.033 1.00 0.00 O ATOM 1043 CB LYS A 69 10.256 9.970 -2.256 1.00 0.00 C ATOM 1044 CG LYS A 69 10.236 10.614 -0.881 1.00 0.00 C ATOM 1045 CD LYS A 69 11.555 11.300 -0.567 1.00 0.00 C ATOM 1046 CE LYS A 69 11.496 12.040 0.761 1.00 0.00 C ATOM 1047 NZ LYS A 69 10.562 13.199 0.709 1.00 0.00 N ATOM 0 H LYS A 69 12.583 9.760 -3.480 1.00 0.00 H new ATOM 0 HA LYS A 69 11.180 8.244 -1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 69 10.593 10.705 -2.987 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.239 9.690 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 69 9.426 11.341 -0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.031 9.855 -0.126 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.354 10.559 -0.537 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.801 12.001 -1.365 1.00 0.00 H new ATOM 0 HE2 LYS A 69 11.179 11.353 1.546 1.00 0.00 H new ATOM 0 HE3 LYS A 69 12.494 12.389 1.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 10.710 13.802 1.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 10.742 13.751 -0.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 9.581 12.854 0.701 1.00 0.00 H new ATOM 1061 N GLN A 70 11.226 6.591 -3.477 1.00 0.00 N ATOM 1062 CA GLN A 70 10.785 5.567 -4.417 1.00 0.00 C ATOM 1063 C GLN A 70 9.286 5.318 -4.287 1.00 0.00 C ATOM 1064 O GLN A 70 8.702 5.518 -3.222 1.00 0.00 O ATOM 1065 CB GLN A 70 11.553 4.265 -4.183 1.00 0.00 C ATOM 1066 CG GLN A 70 11.723 3.425 -5.438 1.00 0.00 C ATOM 1067 CD GLN A 70 10.452 2.697 -5.829 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.934 2.877 -6.932 1.00 0.00 O ATOM 1069 NE2 GLN A 70 9.942 1.868 -4.926 1.00 0.00 N ATOM 0 H GLN A 70 12.049 6.336 -2.931 1.00 0.00 H new ATOM 0 HA GLN A 70 10.989 5.924 -5.426 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.537 4.501 -3.778 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.031 3.676 -3.429 1.00 0.00 H new ATOM 0 HG2 GLN A 70 12.037 4.067 -6.261 1.00 0.00 H new ATOM 0 HG3 GLN A 70 12.519 2.698 -5.279 1.00 0.00 H new ATOM 0 HE21 GLN A 70 10.404 1.749 -4.024 1.00 0.00 H new ATOM 0 HE22 GLN A 70 9.088 1.350 -5.134 1.00 0.00 H new ATOM 1078 N LYS A 71 8.668 4.880 -5.378 1.00 0.00 N ATOM 1079 CA LYS A 71 7.236 4.601 -5.387 1.00 0.00 C ATOM 1080 C LYS A 71 6.970 3.132 -5.699 1.00 0.00 C ATOM 1081 O LYS A 71 7.519 2.581 -6.653 1.00 0.00 O ATOM 1082 CB LYS A 71 6.530 5.488 -6.416 1.00 0.00 C ATOM 1083 CG LYS A 71 6.821 6.969 -6.244 1.00 0.00 C ATOM 1084 CD LYS A 71 5.950 7.818 -7.154 1.00 0.00 C ATOM 1085 CE LYS A 71 4.646 8.205 -6.474 1.00 0.00 C ATOM 1086 NZ LYS A 71 4.018 9.395 -7.114 1.00 0.00 N ATOM 0 H LYS A 71 9.136 4.710 -6.268 1.00 0.00 H new ATOM 0 HA LYS A 71 6.842 4.821 -4.395 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.833 5.181 -7.417 1.00 0.00 H new ATOM 0 HB3 LYS A 71 5.454 5.327 -6.345 1.00 0.00 H new ATOM 0 HG2 LYS A 71 6.652 7.256 -5.206 1.00 0.00 H new ATOM 0 HG3 LYS A 71 7.872 7.162 -6.461 1.00 0.00 H new ATOM 0 HD2 LYS A 71 6.492 8.718 -7.442 1.00 0.00 H new ATOM 0 HD3 LYS A 71 5.735 7.268 -8.070 1.00 0.00 H new ATOM 0 HE2 LYS A 71 3.953 7.364 -6.512 1.00 0.00 H new ATOM 0 HE3 LYS A 71 4.834 8.416 -5.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 3.132 9.627 -6.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 4.668 10.204 -7.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 3.815 9.186 -8.112 1.00 0.00 H new ATOM 1100 N ILE A 72 6.123 2.505 -4.890 1.00 0.00 N ATOM 1101 CA ILE A 72 5.782 1.101 -5.082 1.00 0.00 C ATOM 1102 C ILE A 72 4.394 0.950 -5.695 1.00 0.00 C ATOM 1103 O ILE A 72 4.178 0.112 -6.570 1.00 0.00 O ATOM 1104 CB ILE A 72 5.831 0.323 -3.753 1.00 0.00 C ATOM 1105 CG1 ILE A 72 5.024 1.055 -2.679 1.00 0.00 C ATOM 1106 CG2 ILE A 72 7.272 0.132 -3.303 1.00 0.00 C ATOM 1107 CD1 ILE A 72 5.001 0.338 -1.347 1.00 0.00 C ATOM 0 H ILE A 72 5.660 2.947 -4.096 1.00 0.00 H new ATOM 0 HA ILE A 72 6.524 0.687 -5.764 1.00 0.00 H new ATOM 0 HB ILE A 72 5.387 -0.660 -3.908 1.00 0.00 H new ATOM 0 HG12 ILE A 72 5.442 2.052 -2.539 1.00 0.00 H new ATOM 0 HG13 ILE A 72 4.000 1.185 -3.030 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.290 -0.419 -2.363 1.00 0.00 H new ATOM 0 HG22 ILE A 72 7.819 -0.427 -4.062 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.741 1.106 -3.161 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.411 0.914 -0.634 1.00 0.00 H new ATOM 0 HD12 ILE A 72 4.556 -0.649 -1.473 1.00 0.00 H new ATOM 0 HD13 ILE A 72 6.019 0.232 -0.973 1.00 0.00 H new