USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 373 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 56 CYS SG : rot 159:sc= -6.57! USER MOD Set 1.2: A 59 CYS SG : rot -14:sc= -4.1! USER MOD Set 1.3: A 82 CYS SG : rot -56:sc= -6! USER MOD Set 1.4: A 85 CYS SG : rot 34:sc= -11.5! USER MOD Set 2.1: A 52 SER OG : rot -164:sc= 1.13 USER MOD Set 2.2: A 65 THR OG1 : rot 180:sc= 0.0056 USER MOD Set 3.1: A 41 CYS SG : rot -154:sc= 0.462! USER MOD Set 3.2: A 44 CYS SG : rot -56:sc= -3.1! USER MOD Set 3.3: A 64 HIS : no HE2:sc= -2.54 K(o=-6.7,f=-30!) USER MOD Set 3.4: A 67 CYS SG : rot -141:sc= -1.57! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 MET CE :methyl -149:sc= -0.818 (180deg=-1.86) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 110:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 163:sc= -0.0629 (180deg=-0.426) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -11.728 11.028 1.500 1.00 45.42 N ATOM 511 CA LYS A 38 -11.688 9.597 1.854 1.00 13.21 C ATOM 512 C LYS A 38 -10.213 9.146 1.938 1.00 13.44 C ATOM 513 O LYS A 38 -9.301 9.948 1.693 1.00 20.43 O ATOM 514 CB LYS A 38 -12.448 8.787 0.769 1.00 22.21 C ATOM 515 CG LYS A 38 -13.950 9.117 0.632 1.00 42.20 C ATOM 516 CD LYS A 38 -14.624 8.365 -0.540 1.00 12.01 C ATOM 517 CE LYS A 38 -16.107 8.723 -0.700 1.00 42.42 C ATOM 518 NZ LYS A 38 -16.732 8.013 -1.846 1.00 54.13 N ATOM 0 HA LYS A 38 -12.166 9.426 2.819 1.00 13.21 H new ATOM 0 HB2 LYS A 38 -11.966 8.958 -0.193 1.00 22.21 H new ATOM 0 HB3 LYS A 38 -12.345 7.725 0.993 1.00 22.21 H new ATOM 0 HG2 LYS A 38 -14.459 8.863 1.562 1.00 42.20 H new ATOM 0 HG3 LYS A 38 -14.070 10.190 0.486 1.00 42.20 H new ATOM 0 HD2 LYS A 38 -14.097 8.597 -1.466 1.00 12.01 H new ATOM 0 HD3 LYS A 38 -14.529 7.291 -0.379 1.00 12.01 H new ATOM 0 HE2 LYS A 38 -16.641 8.472 0.216 1.00 42.42 H new ATOM 0 HE3 LYS A 38 -16.207 9.799 -0.843 1.00 42.42 H new ATOM 0 HZ1 LYS A 38 -17.734 8.284 -1.918 1.00 54.13 H new ATOM 0 HZ2 LYS A 38 -16.240 8.272 -2.725 1.00 54.13 H new ATOM 0 HZ3 LYS A 38 -16.661 6.986 -1.699 1.00 54.13 H new ATOM 532 N TYR A 39 -9.995 7.859 2.263 1.00 74.12 N ATOM 533 CA TYR A 39 -8.648 7.252 2.287 1.00 51.30 C ATOM 534 C TYR A 39 -8.040 7.226 0.868 1.00 51.10 C ATOM 535 O TYR A 39 -6.999 7.839 0.628 1.00 73.14 O ATOM 536 CB TYR A 39 -8.715 5.824 2.889 1.00 1.23 C ATOM 537 CG TYR A 39 -9.072 5.767 4.389 1.00 64.31 C ATOM 538 CD1 TYR A 39 -10.397 5.885 4.833 1.00 52.13 C ATOM 539 CD2 TYR A 39 -8.082 5.582 5.352 1.00 43.21 C ATOM 540 CE1 TYR A 39 -10.712 5.812 6.178 1.00 35.33 C ATOM 541 CE2 TYR A 39 -8.394 5.511 6.697 1.00 61.30 C ATOM 542 CZ TYR A 39 -9.703 5.627 7.104 1.00 72.24 C ATOM 543 OH TYR A 39 -10.006 5.551 8.446 1.00 55.31 O ATOM 0 H TYR A 39 -10.742 7.212 2.515 1.00 74.12 H new ATOM 0 HA TYR A 39 -8.000 7.860 2.919 1.00 51.30 H new ATOM 0 HB2 TYR A 39 -9.452 5.245 2.333 1.00 1.23 H new ATOM 0 HB3 TYR A 39 -7.751 5.338 2.741 1.00 1.23 H new ATOM 0 HD1 TYR A 39 -11.186 6.036 4.111 1.00 52.13 H new ATOM 0 HD2 TYR A 39 -7.051 5.492 5.042 1.00 43.21 H new ATOM 0 HE1 TYR A 39 -11.739 5.899 6.502 1.00 35.33 H new ATOM 0 HE2 TYR A 39 -7.611 5.365 7.427 1.00 61.30 H new ATOM 0 HH TYR A 39 -9.182 5.418 8.960 1.00 55.31 H new ATOM 553 N ILE A 40 -8.744 6.527 -0.034 1.00 13.22 N ATOM 554 CA ILE A 40 -8.454 6.456 -1.492 1.00 73.03 C ATOM 555 C ILE A 40 -7.074 5.818 -1.813 1.00 40.44 C ATOM 556 O ILE A 40 -6.016 6.418 -1.568 1.00 53.40 O ATOM 557 CB ILE A 40 -8.575 7.877 -2.200 1.00 54.30 C ATOM 558 CG1 ILE A 40 -9.977 8.517 -1.931 1.00 71.30 C ATOM 559 CG2 ILE A 40 -8.282 7.802 -3.724 1.00 53.31 C ATOM 560 CD1 ILE A 40 -10.148 9.968 -2.392 1.00 5.24 C ATOM 0 H ILE A 40 -9.560 5.974 0.230 1.00 13.22 H new ATOM 0 HA ILE A 40 -9.221 5.798 -1.900 1.00 73.03 H new ATOM 0 HB ILE A 40 -7.812 8.519 -1.760 1.00 54.30 H new ATOM 0 HG12 ILE A 40 -10.734 7.907 -2.424 1.00 71.30 H new ATOM 0 HG13 ILE A 40 -10.177 8.470 -0.861 1.00 71.30 H new ATOM 0 HG21 ILE A 40 -8.377 8.796 -4.162 1.00 53.31 H new ATOM 0 HG22 ILE A 40 -7.269 7.431 -3.882 1.00 53.31 H new ATOM 0 HG23 ILE A 40 -8.994 7.127 -4.199 1.00 53.31 H new ATOM 0 HD11 ILE A 40 -11.156 10.308 -2.156 1.00 5.24 H new ATOM 0 HD12 ILE A 40 -9.422 10.600 -1.881 1.00 5.24 H new ATOM 0 HD13 ILE A 40 -9.988 10.029 -3.468 1.00 5.24 H new ATOM 572 N CYS A 41 -7.115 4.599 -2.383 1.00 53.34 N ATOM 573 CA CYS A 41 -5.970 3.934 -2.988 1.00 43.33 C ATOM 574 C CYS A 41 -5.721 4.620 -4.330 1.00 65.13 C ATOM 575 O CYS A 41 -6.322 4.243 -5.332 1.00 2.51 O ATOM 576 CB CYS A 41 -6.274 2.416 -3.134 1.00 75.01 C ATOM 577 SG CYS A 41 -5.061 1.444 -4.083 1.00 45.31 S ATOM 0 H CYS A 41 -7.970 4.045 -2.431 1.00 53.34 H new ATOM 0 HA CYS A 41 -5.071 4.011 -2.377 1.00 43.33 H new ATOM 0 HB2 CYS A 41 -6.354 1.985 -2.136 1.00 75.01 H new ATOM 0 HB3 CYS A 41 -7.249 2.305 -3.608 1.00 75.01 H new ATOM 0 HG CYS A 41 -5.645 0.402 -4.595 1.00 45.31 H new ATOM 582 N HIS A 42 -4.906 5.697 -4.271 1.00 55.22 N ATOM 583 CA HIS A 42 -4.645 6.638 -5.396 1.00 45.34 C ATOM 584 C HIS A 42 -4.507 5.914 -6.759 1.00 1.12 C ATOM 585 O HIS A 42 -5.073 6.354 -7.758 1.00 5.14 O ATOM 586 CB HIS A 42 -3.381 7.485 -5.116 1.00 20.32 C ATOM 587 CG HIS A 42 -3.069 8.508 -6.184 1.00 24.12 C ATOM 588 ND1 HIS A 42 -2.307 8.222 -7.299 1.00 42.41 N ATOM 589 CD2 HIS A 42 -3.433 9.803 -6.309 1.00 35.54 C ATOM 590 CE1 HIS A 42 -2.205 9.307 -8.043 1.00 4.11 C ATOM 591 NE2 HIS A 42 -2.881 10.275 -7.468 1.00 14.23 N ATOM 0 H HIS A 42 -4.397 5.946 -3.423 1.00 55.22 H new ATOM 0 HA HIS A 42 -5.513 7.293 -5.463 1.00 45.34 H new ATOM 0 HB2 HIS A 42 -3.506 7.999 -4.163 1.00 20.32 H new ATOM 0 HB3 HIS A 42 -2.527 6.817 -5.009 1.00 20.32 H new ATOM 0 HD2 HIS A 42 -4.048 10.363 -5.620 1.00 35.54 H new ATOM 0 HE1 HIS A 42 -1.657 9.386 -8.970 1.00 4.11 H new ATOM 0 HE2 HIS A 42 -2.979 11.225 -7.827 1.00 14.23 H new ATOM 600 N ILE A 43 -3.784 4.778 -6.749 1.00 73.25 N ATOM 601 CA ILE A 43 -3.560 3.928 -7.933 1.00 64.22 C ATOM 602 C ILE A 43 -4.890 3.461 -8.587 1.00 75.44 C ATOM 603 O ILE A 43 -5.102 3.668 -9.782 1.00 74.22 O ATOM 604 CB ILE A 43 -2.652 2.698 -7.547 1.00 61.34 C ATOM 605 CG1 ILE A 43 -1.222 3.196 -7.132 1.00 40.24 C ATOM 606 CG2 ILE A 43 -2.574 1.650 -8.684 1.00 13.34 C ATOM 607 CD1 ILE A 43 -0.261 2.122 -6.640 1.00 44.42 C ATOM 0 H ILE A 43 -3.333 4.420 -5.907 1.00 73.25 H new ATOM 0 HA ILE A 43 -3.044 4.530 -8.681 1.00 64.22 H new ATOM 0 HB ILE A 43 -3.111 2.197 -6.695 1.00 61.34 H new ATOM 0 HG12 ILE A 43 -0.770 3.696 -7.988 1.00 40.24 H new ATOM 0 HG13 ILE A 43 -1.333 3.945 -6.347 1.00 40.24 H new ATOM 0 HG21 ILE A 43 -1.938 0.822 -8.372 1.00 13.34 H new ATOM 0 HG22 ILE A 43 -3.574 1.277 -8.904 1.00 13.34 H new ATOM 0 HG23 ILE A 43 -2.155 2.113 -9.577 1.00 13.34 H new ATOM 0 HD11 ILE A 43 0.694 2.579 -6.382 1.00 44.42 H new ATOM 0 HD12 ILE A 43 -0.680 1.635 -5.760 1.00 44.42 H new ATOM 0 HD13 ILE A 43 -0.108 1.382 -7.426 1.00 44.42 H new ATOM 619 N CYS A 44 -5.802 2.874 -7.793 1.00 41.45 N ATOM 620 CA CYS A 44 -7.061 2.285 -8.336 1.00 2.41 C ATOM 621 C CYS A 44 -8.257 3.235 -8.139 1.00 43.34 C ATOM 622 O CYS A 44 -9.380 2.912 -8.546 1.00 41.55 O ATOM 623 CB CYS A 44 -7.319 0.922 -7.667 1.00 23.32 C ATOM 624 SG CYS A 44 -7.367 0.996 -5.859 1.00 72.55 S ATOM 0 H CYS A 44 -5.703 2.790 -6.781 1.00 41.45 H new ATOM 0 HA CYS A 44 -6.945 2.138 -9.410 1.00 2.41 H new ATOM 0 HB2 CYS A 44 -8.266 0.522 -8.031 1.00 23.32 H new ATOM 0 HB3 CYS A 44 -6.540 0.224 -7.973 1.00 23.32 H new ATOM 0 HG CYS A 44 -6.260 1.514 -5.416 1.00 72.55 H new ATOM 629 N ASN A 45 -7.985 4.406 -7.504 1.00 10.23 N ATOM 630 CA ASN A 45 -8.975 5.479 -7.228 1.00 71.50 C ATOM 631 C ASN A 45 -10.109 5.030 -6.273 1.00 65.10 C ATOM 632 O ASN A 45 -11.092 5.761 -6.091 1.00 42.31 O ATOM 633 CB ASN A 45 -9.547 6.049 -8.561 1.00 1.22 C ATOM 634 CG ASN A 45 -8.485 6.742 -9.420 1.00 3.15 C ATOM 635 OD1 ASN A 45 -8.310 7.959 -9.360 1.00 41.43 O ATOM 636 ND2 ASN A 45 -7.747 5.977 -10.206 1.00 1.12 N ATOM 0 H ASN A 45 -7.051 4.634 -7.163 1.00 10.23 H new ATOM 0 HA ASN A 45 -8.443 6.274 -6.706 1.00 71.50 H new ATOM 0 HB2 ASN A 45 -9.997 5.238 -9.133 1.00 1.22 H new ATOM 0 HB3 ASN A 45 -10.343 6.758 -8.335 1.00 1.22 H new ATOM 0 HD21 ASN A 45 -7.014 6.393 -10.780 1.00 1.12 H new ATOM 0 HD22 ASN A 45 -7.911 4.971 -10.238 1.00 1.12 H new ATOM 643 N ARG A 46 -9.958 3.846 -5.644 1.00 32.11 N ATOM 644 CA ARG A 46 -10.969 3.271 -4.740 1.00 34.22 C ATOM 645 C ARG A 46 -10.832 3.859 -3.326 1.00 5.32 C ATOM 646 O ARG A 46 -9.846 3.598 -2.632 1.00 43.20 O ATOM 647 CB ARG A 46 -10.828 1.722 -4.666 1.00 51.15 C ATOM 648 CG ARG A 46 -10.996 0.968 -6.002 1.00 52.10 C ATOM 649 CD ARG A 46 -12.380 1.147 -6.642 1.00 13.44 C ATOM 650 NE ARG A 46 -12.522 0.334 -7.861 1.00 32.24 N ATOM 651 CZ ARG A 46 -13.336 0.606 -8.895 1.00 42.23 C ATOM 652 NH1 ARG A 46 -14.111 1.691 -8.894 1.00 41.34 N ATOM 653 NH2 ARG A 46 -13.387 -0.225 -9.919 1.00 71.14 N ATOM 0 H ARG A 46 -9.128 3.262 -5.751 1.00 32.11 H new ATOM 0 HA ARG A 46 -11.951 3.523 -5.141 1.00 34.22 H new ATOM 0 HB2 ARG A 46 -9.846 1.485 -4.257 1.00 51.15 H new ATOM 0 HB3 ARG A 46 -11.567 1.342 -3.961 1.00 51.15 H new ATOM 0 HG2 ARG A 46 -10.235 1.313 -6.702 1.00 52.10 H new ATOM 0 HG3 ARG A 46 -10.818 -0.094 -5.834 1.00 52.10 H new ATOM 0 HD2 ARG A 46 -13.152 0.867 -5.925 1.00 13.44 H new ATOM 0 HD3 ARG A 46 -12.536 2.198 -6.885 1.00 13.44 H new ATOM 0 HE ARG A 46 -11.953 -0.510 -7.927 1.00 32.24 H new ATOM 0 HH11 ARG A 46 -14.092 2.330 -8.100 1.00 41.34 H new ATOM 0 HH12 ARG A 46 -14.723 1.882 -9.688 1.00 41.34 H new ATOM 0 HH21 ARG A 46 -12.811 -1.067 -9.922 1.00 71.14 H new ATOM 0 HH22 ARG A 46 -14.002 -0.025 -10.708 1.00 71.14 H new ATOM 667 N GLY A 47 -11.836 4.632 -2.918 1.00 53.45 N ATOM 668 CA GLY A 47 -11.984 5.098 -1.541 1.00 44.42 C ATOM 669 C GLY A 47 -13.222 4.448 -0.967 1.00 64.34 C ATOM 670 O GLY A 47 -14.258 5.109 -0.796 1.00 12.30 O ATOM 0 H GLY A 47 -12.577 4.956 -3.540 1.00 53.45 H new ATOM 0 HA2 GLY A 47 -11.106 4.835 -0.952 1.00 44.42 H new ATOM 0 HA3 GLY A 47 -12.074 6.184 -1.512 1.00 44.42 H new ATOM 674 N ASP A 48 -13.117 3.142 -0.675 1.00 53.22 N ATOM 675 CA ASP A 48 -14.279 2.248 -0.522 1.00 62.33 C ATOM 676 C ASP A 48 -13.801 0.896 0.040 1.00 30.22 C ATOM 677 O ASP A 48 -14.417 0.344 0.952 1.00 71.20 O ATOM 678 CB ASP A 48 -14.986 2.063 -1.896 1.00 55.44 C ATOM 679 CG ASP A 48 -16.193 1.110 -1.873 1.00 52.34 C ATOM 680 OD1 ASP A 48 -17.174 1.396 -1.149 1.00 51.33 O ATOM 681 OD2 ASP A 48 -16.176 0.080 -2.590 1.00 21.15 O ATOM 0 H ASP A 48 -12.221 2.673 -0.538 1.00 53.22 H new ATOM 0 HA ASP A 48 -14.998 2.683 0.172 1.00 62.33 H new ATOM 0 HB2 ASP A 48 -15.317 3.038 -2.254 1.00 55.44 H new ATOM 0 HB3 ASP A 48 -14.259 1.689 -2.616 1.00 55.44 H new ATOM 686 N VAL A 49 -12.686 0.381 -0.520 1.00 44.20 N ATOM 687 CA VAL A 49 -12.058 -0.871 -0.063 1.00 40.21 C ATOM 688 C VAL A 49 -10.888 -0.548 0.897 1.00 73.14 C ATOM 689 O VAL A 49 -9.729 -0.521 0.497 1.00 74.13 O ATOM 690 CB VAL A 49 -11.555 -1.767 -1.273 1.00 34.35 C ATOM 691 CG1 VAL A 49 -11.078 -3.156 -0.777 1.00 45.32 C ATOM 692 CG2 VAL A 49 -12.638 -1.899 -2.372 1.00 15.42 C ATOM 0 H VAL A 49 -12.199 0.822 -1.300 1.00 44.20 H new ATOM 0 HA VAL A 49 -12.815 -1.449 0.466 1.00 40.21 H new ATOM 0 HB VAL A 49 -10.699 -1.264 -1.723 1.00 34.35 H new ATOM 0 HG11 VAL A 49 -10.739 -3.749 -1.626 1.00 45.32 H new ATOM 0 HG12 VAL A 49 -10.256 -3.028 -0.072 1.00 45.32 H new ATOM 0 HG13 VAL A 49 -11.903 -3.669 -0.283 1.00 45.32 H new ATOM 0 HG21 VAL A 49 -12.258 -2.519 -3.184 1.00 15.42 H new ATOM 0 HG22 VAL A 49 -13.531 -2.361 -1.950 1.00 15.42 H new ATOM 0 HG23 VAL A 49 -12.888 -0.910 -2.757 1.00 15.42 H new ATOM 702 N GLU A 50 -11.219 -0.232 2.151 1.00 61.14 N ATOM 703 CA GLU A 50 -10.218 -0.027 3.227 1.00 5.22 C ATOM 704 C GLU A 50 -9.768 -1.374 3.811 1.00 31.43 C ATOM 705 O GLU A 50 -8.725 -1.450 4.472 1.00 74.23 O ATOM 706 CB GLU A 50 -10.759 0.916 4.337 1.00 62.31 C ATOM 707 CG GLU A 50 -10.834 2.409 3.937 1.00 33.22 C ATOM 708 CD GLU A 50 -11.763 2.699 2.748 1.00 33.12 C ATOM 709 OE1 GLU A 50 -12.992 2.728 2.942 1.00 4.42 O ATOM 710 OE2 GLU A 50 -11.272 2.899 1.611 1.00 50.21 O ATOM 0 H GLU A 50 -12.183 -0.109 2.459 1.00 61.14 H new ATOM 0 HA GLU A 50 -9.348 0.460 2.786 1.00 5.22 H new ATOM 0 HB2 GLU A 50 -11.755 0.581 4.626 1.00 62.31 H new ATOM 0 HB3 GLU A 50 -10.123 0.821 5.217 1.00 62.31 H new ATOM 0 HG2 GLU A 50 -11.173 2.987 4.797 1.00 33.22 H new ATOM 0 HG3 GLU A 50 -9.831 2.759 3.693 1.00 33.22 H new ATOM 717 N GLU A 51 -10.579 -2.420 3.580 1.00 31.44 N ATOM 718 CA GLU A 51 -10.291 -3.810 3.983 1.00 5.34 C ATOM 719 C GLU A 51 -8.929 -4.328 3.440 1.00 14.50 C ATOM 720 O GLU A 51 -8.218 -5.071 4.129 1.00 73.40 O ATOM 721 CB GLU A 51 -11.466 -4.691 3.488 1.00 10.33 C ATOM 722 CG GLU A 51 -11.400 -6.176 3.896 1.00 33.42 C ATOM 723 CD GLU A 51 -12.612 -6.984 3.398 1.00 3.54 C ATOM 724 OE1 GLU A 51 -13.677 -6.936 4.046 1.00 44.45 O ATOM 725 OE2 GLU A 51 -12.519 -7.622 2.326 1.00 15.14 O ATOM 0 H GLU A 51 -11.472 -2.322 3.098 1.00 31.44 H new ATOM 0 HA GLU A 51 -10.202 -3.857 5.068 1.00 5.34 H new ATOM 0 HB2 GLU A 51 -12.397 -4.270 3.866 1.00 10.33 H new ATOM 0 HB3 GLU A 51 -11.508 -4.633 2.400 1.00 10.33 H new ATOM 0 HG2 GLU A 51 -10.486 -6.617 3.498 1.00 33.42 H new ATOM 0 HG3 GLU A 51 -11.342 -6.248 4.982 1.00 33.42 H new ATOM 732 N SER A 52 -8.576 -3.922 2.210 1.00 14.20 N ATOM 733 CA SER A 52 -7.285 -4.283 1.571 1.00 22.54 C ATOM 734 C SER A 52 -6.287 -3.102 1.604 1.00 40.30 C ATOM 735 O SER A 52 -5.148 -3.228 1.138 1.00 5.43 O ATOM 736 CB SER A 52 -7.542 -4.741 0.114 1.00 40.43 C ATOM 737 OG SER A 52 -6.344 -5.138 -0.540 1.00 52.50 O ATOM 0 H SER A 52 -9.171 -3.335 1.625 1.00 14.20 H new ATOM 0 HA SER A 52 -6.836 -5.101 2.134 1.00 22.54 H new ATOM 0 HB2 SER A 52 -8.247 -5.572 0.115 1.00 40.43 H new ATOM 0 HB3 SER A 52 -8.007 -3.929 -0.444 1.00 40.43 H new ATOM 0 HG SER A 52 -6.495 -5.172 -1.508 1.00 52.50 H new ATOM 743 N MET A 53 -6.703 -1.967 2.193 1.00 74.52 N ATOM 744 CA MET A 53 -5.934 -0.706 2.143 1.00 3.42 C ATOM 745 C MET A 53 -5.156 -0.499 3.452 1.00 43.51 C ATOM 746 O MET A 53 -5.712 -0.623 4.548 1.00 43.23 O ATOM 747 CB MET A 53 -6.879 0.487 1.878 1.00 3.43 C ATOM 748 CG MET A 53 -6.185 1.841 1.679 1.00 64.21 C ATOM 749 SD MET A 53 -7.349 3.198 1.457 1.00 42.14 S ATOM 750 CE MET A 53 -8.356 2.632 0.092 1.00 61.04 C ATOM 0 H MET A 53 -7.576 -1.895 2.715 1.00 74.52 H new ATOM 0 HA MET A 53 -5.217 -0.768 1.325 1.00 3.42 H new ATOM 0 HB2 MET A 53 -7.474 0.268 0.991 1.00 3.43 H new ATOM 0 HB3 MET A 53 -7.573 0.572 2.714 1.00 3.43 H new ATOM 0 HG2 MET A 53 -5.552 2.049 2.541 1.00 64.21 H new ATOM 0 HG3 MET A 53 -5.531 1.784 0.809 1.00 64.21 H new ATOM 0 HE1 MET A 53 -8.699 3.489 -0.487 1.00 61.04 H new ATOM 0 HE2 MET A 53 -7.766 1.975 -0.547 1.00 61.04 H new ATOM 0 HE3 MET A 53 -9.217 2.086 0.477 1.00 61.04 H new ATOM 760 N LEU A 54 -3.865 -0.174 3.300 1.00 52.14 N ATOM 761 CA LEU A 54 -2.915 0.056 4.402 1.00 14.33 C ATOM 762 C LEU A 54 -2.680 1.563 4.566 1.00 31.43 C ATOM 763 O LEU A 54 -2.804 2.335 3.603 1.00 21.34 O ATOM 764 CB LEU A 54 -1.545 -0.658 4.135 1.00 22.12 C ATOM 765 CG LEU A 54 -1.548 -2.231 4.119 1.00 74.11 C ATOM 766 CD1 LEU A 54 -2.301 -2.801 2.902 1.00 21.55 C ATOM 767 CD2 LEU A 54 -0.111 -2.787 4.198 1.00 44.11 C ATOM 0 H LEU A 54 -3.438 -0.060 2.381 1.00 52.14 H new ATOM 0 HA LEU A 54 -3.344 -0.360 5.313 1.00 14.33 H new ATOM 0 HB2 LEU A 54 -1.164 -0.311 3.175 1.00 22.12 H new ATOM 0 HB3 LEU A 54 -0.838 -0.329 4.896 1.00 22.12 H new ATOM 0 HG LEU A 54 -2.089 -2.559 5.006 1.00 74.11 H new ATOM 0 HD11 LEU A 54 -2.275 -3.890 2.936 1.00 21.55 H new ATOM 0 HD12 LEU A 54 -3.337 -2.462 2.923 1.00 21.55 H new ATOM 0 HD13 LEU A 54 -1.825 -2.455 1.985 1.00 21.55 H new ATOM 0 HD21 LEU A 54 -0.141 -3.877 4.185 1.00 44.11 H new ATOM 0 HD22 LEU A 54 0.465 -2.430 3.344 1.00 44.11 H new ATOM 0 HD23 LEU A 54 0.360 -2.448 5.121 1.00 44.11 H new ATOM 779 N LEU A 55 -2.335 1.970 5.792 1.00 40.35 N ATOM 780 CA LEU A 55 -1.948 3.357 6.101 1.00 42.22 C ATOM 781 C LEU A 55 -0.428 3.453 6.222 1.00 71.22 C ATOM 782 O LEU A 55 0.221 2.561 6.794 1.00 44.40 O ATOM 783 CB LEU A 55 -2.661 3.872 7.399 1.00 51.00 C ATOM 784 CG LEU A 55 -3.927 4.748 7.146 1.00 52.53 C ATOM 785 CD1 LEU A 55 -3.549 6.031 6.361 1.00 22.34 C ATOM 786 CD2 LEU A 55 -5.042 3.940 6.432 1.00 65.24 C ATOM 0 H LEU A 55 -2.315 1.349 6.601 1.00 40.35 H new ATOM 0 HA LEU A 55 -2.273 4.002 5.284 1.00 42.22 H new ATOM 0 HB2 LEU A 55 -2.946 3.012 8.005 1.00 51.00 H new ATOM 0 HB3 LEU A 55 -1.946 4.451 7.984 1.00 51.00 H new ATOM 0 HG LEU A 55 -4.331 5.054 8.111 1.00 52.53 H new ATOM 0 HD11 LEU A 55 -4.443 6.631 6.193 1.00 22.34 H new ATOM 0 HD12 LEU A 55 -2.826 6.610 6.936 1.00 22.34 H new ATOM 0 HD13 LEU A 55 -3.111 5.755 5.402 1.00 22.34 H new ATOM 0 HD21 LEU A 55 -5.909 4.580 6.271 1.00 65.24 H new ATOM 0 HD22 LEU A 55 -4.673 3.581 5.471 1.00 65.24 H new ATOM 0 HD23 LEU A 55 -5.329 3.090 7.051 1.00 65.24 H new ATOM 798 N CYS A 56 0.127 4.525 5.638 1.00 42.11 N ATOM 799 CA CYS A 56 1.551 4.833 5.701 1.00 42.12 C ATOM 800 C CYS A 56 1.871 5.543 7.020 1.00 73.25 C ATOM 801 O CYS A 56 1.141 6.443 7.433 1.00 71.30 O ATOM 802 CB CYS A 56 1.941 5.701 4.494 1.00 2.14 C ATOM 803 SG CYS A 56 3.712 6.027 4.325 1.00 52.44 S ATOM 0 H CYS A 56 -0.412 5.206 5.104 1.00 42.11 H new ATOM 0 HA CYS A 56 2.131 3.911 5.664 1.00 42.12 H new ATOM 0 HB2 CYS A 56 1.589 5.212 3.586 1.00 2.14 H new ATOM 0 HB3 CYS A 56 1.417 6.654 4.567 1.00 2.14 H new ATOM 0 HG CYS A 56 3.976 6.363 3.097 1.00 52.44 H new ATOM 808 N ASP A 57 2.938 5.102 7.705 1.00 14.34 N ATOM 809 CA ASP A 57 3.393 5.731 8.965 1.00 31.14 C ATOM 810 C ASP A 57 4.178 7.025 8.684 1.00 71.52 C ATOM 811 O ASP A 57 3.862 8.086 9.235 1.00 51.34 O ATOM 812 CB ASP A 57 4.248 4.735 9.790 1.00 41.23 C ATOM 813 CG ASP A 57 4.806 5.346 11.096 1.00 32.21 C ATOM 814 OD1 ASP A 57 4.058 5.425 12.090 1.00 42.31 O ATOM 815 OD2 ASP A 57 5.983 5.795 11.123 1.00 2.12 O ATOM 0 H ASP A 57 3.507 4.309 7.409 1.00 14.34 H new ATOM 0 HA ASP A 57 2.513 5.996 9.551 1.00 31.14 H new ATOM 0 HB2 ASP A 57 3.642 3.863 10.035 1.00 41.23 H new ATOM 0 HB3 ASP A 57 5.078 4.385 9.177 1.00 41.23 H new ATOM 820 N GLY A 58 5.176 6.920 7.783 1.00 13.13 N ATOM 821 CA GLY A 58 6.156 7.991 7.542 1.00 44.25 C ATOM 822 C GLY A 58 5.576 9.242 6.885 1.00 71.44 C ATOM 823 O GLY A 58 6.189 10.317 6.928 1.00 62.23 O ATOM 0 H GLY A 58 5.322 6.092 7.205 1.00 13.13 H new ATOM 0 HA2 GLY A 58 6.610 8.272 8.492 1.00 44.25 H new ATOM 0 HA3 GLY A 58 6.954 7.601 6.911 1.00 44.25 H new ATOM 827 N CYS A 59 4.375 9.087 6.290 1.00 53.45 N ATOM 828 CA CYS A 59 3.628 10.178 5.617 1.00 61.34 C ATOM 829 C CYS A 59 2.170 9.740 5.377 1.00 54.51 C ATOM 830 O CYS A 59 1.804 8.607 5.697 1.00 34.32 O ATOM 831 CB CYS A 59 4.356 10.627 4.314 1.00 63.30 C ATOM 832 SG CYS A 59 4.860 9.269 3.212 1.00 22.32 S ATOM 0 H CYS A 59 3.888 8.191 6.261 1.00 53.45 H new ATOM 0 HA CYS A 59 3.599 11.056 6.263 1.00 61.34 H new ATOM 0 HB2 CYS A 59 3.700 11.299 3.762 1.00 63.30 H new ATOM 0 HB3 CYS A 59 5.241 11.200 4.589 1.00 63.30 H new ATOM 0 HG CYS A 59 4.790 8.141 3.854 1.00 22.32 H new ATOM 837 N ASP A 60 1.339 10.627 4.815 1.00 25.11 N ATOM 838 CA ASP A 60 -0.114 10.403 4.672 1.00 31.45 C ATOM 839 C ASP A 60 -0.395 9.784 3.309 1.00 43.10 C ATOM 840 O ASP A 60 -0.511 10.499 2.304 1.00 15.21 O ATOM 841 CB ASP A 60 -0.900 11.741 4.850 1.00 23.32 C ATOM 842 CG ASP A 60 -2.428 11.581 4.703 1.00 20.52 C ATOM 843 OD1 ASP A 60 -3.079 11.111 5.658 1.00 12.44 O ATOM 844 OD2 ASP A 60 -2.984 11.888 3.622 1.00 32.34 O ATOM 0 H ASP A 60 1.652 11.524 4.444 1.00 25.11 H new ATOM 0 HA ASP A 60 -0.451 9.718 5.450 1.00 31.45 H new ATOM 0 HB2 ASP A 60 -0.679 12.155 5.834 1.00 23.32 H new ATOM 0 HB3 ASP A 60 -0.546 12.462 4.114 1.00 23.32 H new ATOM 849 N ASP A 61 -0.408 8.446 3.272 1.00 44.23 N ATOM 850 CA ASP A 61 -0.712 7.665 2.056 1.00 44.10 C ATOM 851 C ASP A 61 -1.674 6.525 2.431 1.00 52.40 C ATOM 852 O ASP A 61 -1.612 5.998 3.550 1.00 32.43 O ATOM 853 CB ASP A 61 0.570 7.053 1.406 1.00 12.11 C ATOM 854 CG ASP A 61 1.754 8.015 1.326 1.00 2.21 C ATOM 855 OD1 ASP A 61 1.679 9.027 0.568 1.00 20.41 O ATOM 856 OD2 ASP A 61 2.749 7.803 2.029 1.00 43.25 O ATOM 0 H ASP A 61 -0.207 7.867 4.087 1.00 44.23 H new ATOM 0 HA ASP A 61 -1.161 8.341 1.328 1.00 44.10 H new ATOM 0 HB2 ASP A 61 0.869 6.174 1.977 1.00 12.11 H new ATOM 0 HB3 ASP A 61 0.326 6.711 0.400 1.00 12.11 H new ATOM 861 N SER A 62 -2.537 6.138 1.487 1.00 40.13 N ATOM 862 CA SER A 62 -3.445 5.000 1.636 1.00 22.21 C ATOM 863 C SER A 62 -3.460 4.224 0.312 1.00 33.25 C ATOM 864 O SER A 62 -3.785 4.781 -0.732 1.00 65.43 O ATOM 865 CB SER A 62 -4.860 5.494 2.008 1.00 72.23 C ATOM 866 OG SER A 62 -4.839 6.295 3.180 1.00 13.44 O ATOM 0 H SER A 62 -2.625 6.612 0.588 1.00 40.13 H new ATOM 0 HA SER A 62 -3.106 4.344 2.438 1.00 22.21 H new ATOM 0 HB2 SER A 62 -5.275 6.069 1.180 1.00 72.23 H new ATOM 0 HB3 SER A 62 -5.517 4.638 2.163 1.00 72.23 H new ATOM 0 HG SER A 62 -5.749 6.594 3.389 1.00 13.44 H new ATOM 872 N TYR A 63 -3.089 2.935 0.357 1.00 63.15 N ATOM 873 CA TYR A 63 -2.914 2.089 -0.845 1.00 70.24 C ATOM 874 C TYR A 63 -3.240 0.626 -0.526 1.00 44.12 C ATOM 875 O TYR A 63 -2.942 0.139 0.564 1.00 14.42 O ATOM 876 CB TYR A 63 -1.458 2.168 -1.380 1.00 12.51 C ATOM 877 CG TYR A 63 -1.049 3.504 -2.029 1.00 12.32 C ATOM 878 CD1 TYR A 63 -1.356 3.777 -3.362 1.00 50.00 C ATOM 879 CD2 TYR A 63 -0.329 4.471 -1.326 1.00 15.13 C ATOM 880 CE1 TYR A 63 -0.955 4.957 -3.954 1.00 3.14 C ATOM 881 CE2 TYR A 63 0.080 5.642 -1.918 1.00 21.33 C ATOM 882 CZ TYR A 63 -0.239 5.886 -3.231 1.00 52.02 C ATOM 883 OH TYR A 63 0.183 7.056 -3.830 1.00 24.30 O ATOM 0 H TYR A 63 -2.900 2.443 1.230 1.00 63.15 H new ATOM 0 HA TYR A 63 -3.598 2.464 -1.607 1.00 70.24 H new ATOM 0 HB2 TYR A 63 -0.777 1.965 -0.554 1.00 12.51 H new ATOM 0 HB3 TYR A 63 -1.317 1.373 -2.112 1.00 12.51 H new ATOM 0 HD1 TYR A 63 -1.915 3.055 -3.939 1.00 50.00 H new ATOM 0 HD2 TYR A 63 -0.087 4.294 -0.288 1.00 15.13 H new ATOM 0 HE1 TYR A 63 -1.203 5.153 -4.987 1.00 3.14 H new ATOM 0 HE2 TYR A 63 0.649 6.366 -1.354 1.00 21.33 H new ATOM 0 HH TYR A 63 -0.324 7.811 -3.466 1.00 24.30 H new ATOM 893 N HIS A 64 -3.814 -0.084 -1.519 1.00 24.41 N ATOM 894 CA HIS A 64 -4.093 -1.536 -1.423 1.00 0.12 C ATOM 895 C HIS A 64 -2.797 -2.343 -1.600 1.00 21.22 C ATOM 896 O HIS A 64 -1.863 -1.875 -2.259 1.00 61.42 O ATOM 897 CB HIS A 64 -5.080 -2.004 -2.512 1.00 53.43 C ATOM 898 CG HIS A 64 -6.447 -1.371 -2.476 1.00 13.32 C ATOM 899 ND1 HIS A 64 -7.098 -0.993 -3.633 1.00 22.45 N ATOM 900 CD2 HIS A 64 -7.257 -1.131 -1.422 1.00 60.12 C ATOM 901 CE1 HIS A 64 -8.288 -0.565 -3.246 1.00 5.25 C ATOM 902 NE2 HIS A 64 -8.419 -0.625 -1.924 1.00 24.41 N ATOM 0 H HIS A 64 -4.097 0.329 -2.408 1.00 24.41 H new ATOM 0 HA HIS A 64 -4.528 -1.704 -0.438 1.00 0.12 H new ATOM 0 HB2 HIS A 64 -4.635 -1.807 -3.487 1.00 53.43 H new ATOM 0 HB3 HIS A 64 -5.199 -3.084 -2.428 1.00 53.43 H new ATOM 0 HD1 HIS A 64 -6.737 -1.035 -4.586 1.00 22.45 H new ATOM 0 HD2 HIS A 64 -7.028 -1.306 -0.381 1.00 60.12 H new ATOM 0 HE1 HIS A 64 -9.056 -0.212 -3.918 1.00 5.25 H new ATOM 910 N THR A 65 -2.784 -3.572 -1.055 1.00 13.05 N ATOM 911 CA THR A 65 -1.698 -4.546 -1.265 1.00 43.22 C ATOM 912 C THR A 65 -1.523 -4.872 -2.760 1.00 4.33 C ATOM 913 O THR A 65 -0.422 -4.746 -3.320 1.00 51.43 O ATOM 914 CB THR A 65 -1.973 -5.874 -0.470 1.00 3.23 C ATOM 915 OG1 THR A 65 -3.353 -6.254 -0.621 1.00 1.44 O ATOM 916 CG2 THR A 65 -1.638 -5.742 1.020 1.00 1.22 C ATOM 0 H THR A 65 -3.531 -3.920 -0.453 1.00 13.05 H new ATOM 0 HA THR A 65 -0.780 -4.091 -0.894 1.00 43.22 H new ATOM 0 HB THR A 65 -1.322 -6.642 -0.886 1.00 3.23 H new ATOM 0 HG1 THR A 65 -3.520 -7.083 -0.125 1.00 1.44 H new ATOM 0 HG21 THR A 65 -1.845 -6.686 1.525 1.00 1.22 H new ATOM 0 HG22 THR A 65 -0.583 -5.493 1.135 1.00 1.22 H new ATOM 0 HG23 THR A 65 -2.247 -4.953 1.461 1.00 1.22 H new ATOM 924 N PHE A 66 -2.653 -5.237 -3.396 1.00 65.21 N ATOM 925 CA PHE A 66 -2.688 -5.719 -4.790 1.00 70.03 C ATOM 926 C PHE A 66 -2.491 -4.577 -5.811 1.00 63.21 C ATOM 927 O PHE A 66 -2.312 -4.861 -6.987 1.00 54.14 O ATOM 928 CB PHE A 66 -4.025 -6.473 -5.087 1.00 74.21 C ATOM 929 CG PHE A 66 -5.315 -5.643 -4.931 1.00 21.22 C ATOM 930 CD1 PHE A 66 -5.830 -4.896 -5.997 1.00 54.24 C ATOM 931 CD2 PHE A 66 -6.019 -5.627 -3.726 1.00 2.20 C ATOM 932 CE1 PHE A 66 -6.993 -4.164 -5.856 1.00 14.24 C ATOM 933 CE2 PHE A 66 -7.185 -4.895 -3.594 1.00 25.21 C ATOM 934 CZ PHE A 66 -7.670 -4.165 -4.654 1.00 32.51 C ATOM 0 H PHE A 66 -3.572 -5.205 -2.955 1.00 65.21 H new ATOM 0 HA PHE A 66 -1.853 -6.411 -4.901 1.00 70.03 H new ATOM 0 HB2 PHE A 66 -3.984 -6.857 -6.106 1.00 74.21 H new ATOM 0 HB3 PHE A 66 -4.088 -7.335 -4.423 1.00 74.21 H new ATOM 0 HD1 PHE A 66 -5.310 -4.892 -6.944 1.00 54.24 H new ATOM 0 HD2 PHE A 66 -5.648 -6.194 -2.885 1.00 2.20 H new ATOM 0 HE1 PHE A 66 -7.373 -3.590 -6.688 1.00 14.24 H new ATOM 0 HE2 PHE A 66 -7.717 -4.897 -2.654 1.00 25.21 H new ATOM 0 HZ PHE A 66 -8.580 -3.593 -4.545 1.00 32.51 H new ATOM 944 N CYS A 67 -2.562 -3.298 -5.364 1.00 54.21 N ATOM 945 CA CYS A 67 -2.445 -2.117 -6.275 1.00 22.22 C ATOM 946 C CYS A 67 -0.986 -1.637 -6.418 1.00 70.13 C ATOM 947 O CYS A 67 -0.643 -0.966 -7.391 1.00 45.50 O ATOM 948 CB CYS A 67 -3.328 -0.949 -5.764 1.00 23.12 C ATOM 949 SG CYS A 67 -5.105 -1.267 -5.859 1.00 64.31 S ATOM 0 H CYS A 67 -2.699 -3.052 -4.384 1.00 54.21 H new ATOM 0 HA CYS A 67 -2.792 -2.437 -7.258 1.00 22.22 H new ATOM 0 HB2 CYS A 67 -3.064 -0.734 -4.729 1.00 23.12 H new ATOM 0 HB3 CYS A 67 -3.099 -0.055 -6.343 1.00 23.12 H new ATOM 0 HG CYS A 67 -5.722 -0.180 -6.216 1.00 64.31 H new ATOM 954 N LEU A 68 -0.147 -1.983 -5.440 1.00 41.24 N ATOM 955 CA LEU A 68 1.251 -1.483 -5.326 1.00 42.41 C ATOM 956 C LEU A 68 2.268 -2.274 -6.191 1.00 42.44 C ATOM 957 O LEU A 68 3.398 -2.482 -5.746 1.00 73.42 O ATOM 958 CB LEU A 68 1.652 -1.482 -3.816 1.00 51.22 C ATOM 959 CG LEU A 68 0.989 -0.355 -2.960 1.00 23.31 C ATOM 960 CD1 LEU A 68 1.131 -0.626 -1.454 1.00 4.21 C ATOM 961 CD2 LEU A 68 1.553 1.033 -3.350 1.00 63.15 C ATOM 0 H LEU A 68 -0.408 -2.624 -4.691 1.00 41.24 H new ATOM 0 HA LEU A 68 1.283 -0.469 -5.725 1.00 42.41 H new ATOM 0 HB2 LEU A 68 1.389 -2.448 -3.385 1.00 51.22 H new ATOM 0 HB3 LEU A 68 2.735 -1.384 -3.743 1.00 51.22 H new ATOM 0 HG LEU A 68 -0.079 -0.354 -3.179 1.00 23.31 H new ATOM 0 HD11 LEU A 68 0.658 0.180 -0.893 1.00 4.21 H new ATOM 0 HD12 LEU A 68 0.649 -1.572 -1.207 1.00 4.21 H new ATOM 0 HD13 LEU A 68 2.188 -0.678 -1.192 1.00 4.21 H new ATOM 0 HD21 LEU A 68 1.078 1.803 -2.742 1.00 63.15 H new ATOM 0 HD22 LEU A 68 2.629 1.049 -3.180 1.00 63.15 H new ATOM 0 HD23 LEU A 68 1.349 1.226 -4.403 1.00 63.15 H new ATOM 973 N LEU A 69 1.886 -2.601 -7.459 1.00 43.34 N ATOM 974 CA LEU A 69 2.701 -3.468 -8.373 1.00 73.43 C ATOM 975 C LEU A 69 4.146 -2.923 -8.565 1.00 2.52 C ATOM 976 O LEU A 69 4.295 -1.792 -9.053 1.00 25.44 O ATOM 977 CB LEU A 69 2.014 -3.695 -9.762 1.00 44.34 C ATOM 978 CG LEU A 69 0.747 -4.633 -9.764 1.00 61.41 C ATOM 979 CD1 LEU A 69 -0.506 -3.913 -9.232 1.00 15.30 C ATOM 980 CD2 LEU A 69 0.487 -5.256 -11.155 1.00 63.14 C ATOM 0 H LEU A 69 1.014 -2.277 -7.877 1.00 43.34 H new ATOM 0 HA LEU A 69 2.767 -4.436 -7.877 1.00 73.43 H new ATOM 0 HB2 LEU A 69 1.723 -2.724 -10.163 1.00 44.34 H new ATOM 0 HB3 LEU A 69 2.752 -4.114 -10.446 1.00 44.34 H new ATOM 0 HG LEU A 69 0.968 -5.451 -9.078 1.00 61.41 H new ATOM 0 HD11 LEU A 69 -1.354 -4.597 -9.251 1.00 15.30 H new ATOM 0 HD12 LEU A 69 -0.329 -3.583 -8.208 1.00 15.30 H new ATOM 0 HD13 LEU A 69 -0.723 -3.048 -9.859 1.00 15.30 H new ATOM 0 HD21 LEU A 69 -0.395 -5.894 -11.109 1.00 63.14 H new ATOM 0 HD22 LEU A 69 0.323 -4.463 -11.884 1.00 63.14 H new ATOM 0 HD23 LEU A 69 1.350 -5.851 -11.454 1.00 63.14 H new ATOM 992 N PRO A 70 5.242 -3.696 -8.205 1.00 63.03 N ATOM 993 CA PRO A 70 5.193 -5.131 -7.734 1.00 31.54 C ATOM 994 C PRO A 70 4.495 -5.287 -6.341 1.00 72.52 C ATOM 995 O PRO A 70 4.983 -4.740 -5.348 1.00 53.13 O ATOM 996 CB PRO A 70 6.693 -5.528 -7.678 1.00 14.30 C ATOM 997 CG PRO A 70 7.423 -4.233 -7.449 1.00 72.40 C ATOM 998 CD PRO A 70 6.643 -3.183 -8.218 1.00 63.11 C ATOM 0 HA PRO A 70 4.601 -5.768 -8.392 1.00 31.54 H new ATOM 0 HB2 PRO A 70 6.885 -6.238 -6.874 1.00 14.30 H new ATOM 0 HB3 PRO A 70 7.012 -6.003 -8.606 1.00 14.30 H new ATOM 0 HG2 PRO A 70 7.466 -3.990 -6.387 1.00 72.40 H new ATOM 0 HG3 PRO A 70 8.452 -4.295 -7.804 1.00 72.40 H new ATOM 0 HD2 PRO A 70 6.715 -2.205 -7.743 1.00 63.11 H new ATOM 0 HD3 PRO A 70 7.018 -3.072 -9.235 1.00 63.11 H new ATOM 1006 N PRO A 71 3.340 -6.031 -6.265 1.00 74.23 N ATOM 1007 CA PRO A 71 2.375 -5.915 -5.134 1.00 5.04 C ATOM 1008 C PRO A 71 2.854 -6.579 -3.826 1.00 74.22 C ATOM 1009 O PRO A 71 3.770 -7.419 -3.829 1.00 52.24 O ATOM 1010 CB PRO A 71 1.107 -6.601 -5.711 1.00 43.22 C ATOM 1011 CG PRO A 71 1.637 -7.651 -6.648 1.00 2.10 C ATOM 1012 CD PRO A 71 2.907 -7.076 -7.247 1.00 44.54 C ATOM 0 HA PRO A 71 2.221 -4.881 -4.827 1.00 5.04 H new ATOM 0 HB2 PRO A 71 0.502 -7.044 -4.920 1.00 43.22 H new ATOM 0 HB3 PRO A 71 0.473 -5.886 -6.235 1.00 43.22 H new ATOM 0 HG2 PRO A 71 1.842 -8.580 -6.116 1.00 2.10 H new ATOM 0 HG3 PRO A 71 0.909 -7.883 -7.426 1.00 2.10 H new ATOM 0 HD2 PRO A 71 3.670 -7.844 -7.373 1.00 44.54 H new ATOM 0 HD3 PRO A 71 2.723 -6.645 -8.231 1.00 44.54 H new ATOM 1020 N LEU A 72 2.229 -6.166 -2.700 1.00 33.43 N ATOM 1021 CA LEU A 72 2.499 -6.722 -1.366 1.00 61.41 C ATOM 1022 C LEU A 72 1.787 -8.089 -1.253 1.00 44.22 C ATOM 1023 O LEU A 72 0.646 -8.164 -0.776 1.00 73.13 O ATOM 1024 CB LEU A 72 2.005 -5.741 -0.249 1.00 30.42 C ATOM 1025 CG LEU A 72 2.548 -4.273 -0.298 1.00 12.43 C ATOM 1026 CD1 LEU A 72 1.791 -3.365 0.699 1.00 12.12 C ATOM 1027 CD2 LEU A 72 4.074 -4.224 -0.054 1.00 45.11 C ATOM 0 H LEU A 72 1.520 -5.433 -2.698 1.00 33.43 H new ATOM 0 HA LEU A 72 3.572 -6.856 -1.230 1.00 61.41 H new ATOM 0 HB2 LEU A 72 0.917 -5.701 -0.291 1.00 30.42 H new ATOM 0 HB3 LEU A 72 2.271 -6.168 0.718 1.00 30.42 H new ATOM 0 HG LEU A 72 2.367 -3.889 -1.302 1.00 12.43 H new ATOM 0 HD11 LEU A 72 2.189 -2.352 0.643 1.00 12.12 H new ATOM 0 HD12 LEU A 72 0.731 -3.352 0.447 1.00 12.12 H new ATOM 0 HD13 LEU A 72 1.919 -3.750 1.711 1.00 12.12 H new ATOM 0 HD21 LEU A 72 4.416 -3.190 -0.095 1.00 45.11 H new ATOM 0 HD22 LEU A 72 4.299 -4.642 0.927 1.00 45.11 H new ATOM 0 HD23 LEU A 72 4.584 -4.806 -0.822 1.00 45.11 H new ATOM 1039 N THR A 73 2.436 -9.152 -1.777 1.00 70.34 N ATOM 1040 CA THR A 73 1.905 -10.540 -1.752 1.00 73.31 C ATOM 1041 C THR A 73 1.716 -11.064 -0.304 1.00 60.23 C ATOM 1042 O THR A 73 0.935 -11.992 -0.057 1.00 63.22 O ATOM 1043 CB THR A 73 2.816 -11.506 -2.583 1.00 60.11 C ATOM 1044 OG1 THR A 73 2.261 -12.830 -2.614 1.00 14.32 O ATOM 1045 CG2 THR A 73 4.259 -11.565 -2.049 1.00 33.10 C ATOM 0 H THR A 73 3.346 -9.075 -2.231 1.00 70.34 H new ATOM 0 HA THR A 73 0.920 -10.515 -2.217 1.00 73.31 H new ATOM 0 HB THR A 73 2.853 -11.100 -3.594 1.00 60.11 H new ATOM 0 HG1 THR A 73 2.844 -13.417 -3.139 1.00 14.32 H new ATOM 0 HG21 THR A 73 4.846 -12.249 -2.662 1.00 33.10 H new ATOM 0 HG22 THR A 73 4.703 -10.570 -2.089 1.00 33.10 H new ATOM 0 HG23 THR A 73 4.251 -11.918 -1.018 1.00 33.10 H new ATOM 1053 N SER A 74 2.457 -10.458 0.633 1.00 32.23 N ATOM 1054 CA SER A 74 2.225 -10.581 2.081 1.00 53.45 C ATOM 1055 C SER A 74 2.094 -9.164 2.641 1.00 24.31 C ATOM 1056 O SER A 74 2.854 -8.265 2.252 1.00 64.23 O ATOM 1057 CB SER A 74 3.376 -11.334 2.782 1.00 12.40 C ATOM 1058 OG SER A 74 3.139 -11.488 4.180 1.00 23.12 O ATOM 0 H SER A 74 3.249 -9.858 0.403 1.00 32.23 H new ATOM 0 HA SER A 74 1.319 -11.160 2.262 1.00 53.45 H new ATOM 0 HB2 SER A 74 3.499 -12.316 2.325 1.00 12.40 H new ATOM 0 HB3 SER A 74 4.310 -10.792 2.630 1.00 12.40 H new ATOM 0 HG SER A 74 3.888 -11.970 4.588 1.00 23.12 H new ATOM 1064 N ILE A 75 1.110 -8.973 3.520 1.00 31.41 N ATOM 1065 CA ILE A 75 0.809 -7.677 4.134 1.00 73.44 C ATOM 1066 C ILE A 75 1.888 -7.317 5.186 1.00 41.33 C ATOM 1067 O ILE A 75 2.141 -8.130 6.090 1.00 22.51 O ATOM 1068 CB ILE A 75 -0.620 -7.700 4.803 1.00 2.12 C ATOM 1069 CG1 ILE A 75 -1.689 -8.202 3.771 1.00 51.42 C ATOM 1070 CG2 ILE A 75 -1.000 -6.318 5.405 1.00 63.12 C ATOM 1071 CD1 ILE A 75 -3.134 -8.187 4.261 1.00 43.04 C ATOM 0 H ILE A 75 0.491 -9.722 3.830 1.00 31.41 H new ATOM 0 HA ILE A 75 0.813 -6.916 3.353 1.00 73.44 H new ATOM 0 HB ILE A 75 -0.595 -8.401 5.637 1.00 2.12 H new ATOM 0 HG12 ILE A 75 -1.621 -7.585 2.875 1.00 51.42 H new ATOM 0 HG13 ILE A 75 -1.434 -9.220 3.477 1.00 51.42 H new ATOM 0 HG21 ILE A 75 -1.991 -6.377 5.856 1.00 63.12 H new ATOM 0 HG22 ILE A 75 -0.271 -6.040 6.166 1.00 63.12 H new ATOM 0 HG23 ILE A 75 -1.005 -5.566 4.616 1.00 63.12 H new ATOM 0 HD11 ILE A 75 -3.790 -8.553 3.471 1.00 43.04 H new ATOM 0 HD12 ILE A 75 -3.228 -8.829 5.137 1.00 43.04 H new ATOM 0 HD13 ILE A 75 -3.418 -7.168 4.526 1.00 43.04 H new ATOM 1083 N PRO A 76 2.574 -6.123 5.046 1.00 74.22 N ATOM 1084 CA PRO A 76 3.461 -5.561 6.095 1.00 25.12 C ATOM 1085 C PRO A 76 2.785 -5.562 7.472 1.00 2.13 C ATOM 1086 O PRO A 76 1.640 -5.111 7.583 1.00 55.21 O ATOM 1087 CB PRO A 76 3.715 -4.115 5.608 1.00 73.21 C ATOM 1088 CG PRO A 76 3.611 -4.199 4.120 1.00 25.20 C ATOM 1089 CD PRO A 76 2.562 -5.260 3.834 1.00 70.42 C ATOM 0 HA PRO A 76 4.374 -6.142 6.225 1.00 25.12 H new ATOM 0 HB2 PRO A 76 2.980 -3.423 6.019 1.00 73.21 H new ATOM 0 HB3 PRO A 76 4.697 -3.758 5.918 1.00 73.21 H new ATOM 0 HG2 PRO A 76 3.321 -3.238 3.694 1.00 25.20 H new ATOM 0 HG3 PRO A 76 4.570 -4.468 3.676 1.00 25.20 H new ATOM 0 HD2 PRO A 76 1.580 -4.815 3.672 1.00 70.42 H new ATOM 0 HD3 PRO A 76 2.806 -5.830 2.937 1.00 70.42 H new ATOM 1097 N LYS A 77 3.492 -6.133 8.461 1.00 44.53 N ATOM 1098 CA LYS A 77 3.035 -6.311 9.857 1.00 31.04 C ATOM 1099 C LYS A 77 2.413 -5.025 10.470 1.00 43.33 C ATOM 1100 O LYS A 77 3.083 -4.241 11.162 1.00 25.24 O ATOM 1101 CB LYS A 77 4.230 -6.833 10.708 1.00 11.35 C ATOM 1102 CG LYS A 77 4.925 -8.093 10.128 1.00 23.14 C ATOM 1103 CD LYS A 77 6.240 -8.456 10.856 1.00 22.11 C ATOM 1104 CE LYS A 77 7.059 -9.514 10.092 1.00 23.51 C ATOM 1105 NZ LYS A 77 7.472 -9.023 8.748 1.00 34.40 N ATOM 0 H LYS A 77 4.432 -6.498 8.309 1.00 44.53 H new ATOM 0 HA LYS A 77 2.227 -7.043 9.860 1.00 31.04 H new ATOM 0 HB2 LYS A 77 4.968 -6.037 10.803 1.00 11.35 H new ATOM 0 HB3 LYS A 77 3.874 -7.059 11.713 1.00 11.35 H new ATOM 0 HG2 LYS A 77 4.239 -8.938 10.189 1.00 23.14 H new ATOM 0 HG3 LYS A 77 5.136 -7.929 9.071 1.00 23.14 H new ATOM 0 HD2 LYS A 77 6.842 -7.556 10.984 1.00 22.11 H new ATOM 0 HD3 LYS A 77 6.009 -8.829 11.854 1.00 22.11 H new ATOM 0 HE2 LYS A 77 7.944 -9.778 10.671 1.00 23.51 H new ATOM 0 HE3 LYS A 77 6.467 -10.423 9.982 1.00 23.51 H new ATOM 0 HZ1 LYS A 77 8.243 -9.618 8.383 1.00 34.40 H new ATOM 0 HZ2 LYS A 77 6.662 -9.068 8.098 1.00 34.40 H new ATOM 0 HZ3 LYS A 77 7.800 -8.039 8.824 1.00 34.40 H new ATOM 1119 N GLY A 78 1.126 -4.808 10.134 1.00 65.03 N ATOM 1120 CA GLY A 78 0.328 -3.723 10.677 1.00 15.12 C ATOM 1121 C GLY A 78 0.557 -2.414 9.940 1.00 51.52 C ATOM 1122 O GLY A 78 -0.152 -2.098 8.975 1.00 32.34 O ATOM 0 H GLY A 78 0.619 -5.394 9.471 1.00 65.03 H new ATOM 0 HA2 GLY A 78 -0.728 -3.989 10.622 1.00 15.12 H new ATOM 0 HA3 GLY A 78 0.569 -3.590 11.732 1.00 15.12 H new ATOM 1126 N GLU A 79 1.586 -1.673 10.373 1.00 14.13 N ATOM 1127 CA GLU A 79 1.880 -0.318 9.872 1.00 51.31 C ATOM 1128 C GLU A 79 2.927 -0.376 8.747 1.00 12.21 C ATOM 1129 O GLU A 79 4.024 -0.907 8.927 1.00 44.45 O ATOM 1130 CB GLU A 79 2.339 0.568 11.054 1.00 73.20 C ATOM 1131 CG GLU A 79 1.242 0.726 12.134 1.00 10.55 C ATOM 1132 CD GLU A 79 1.721 1.440 13.408 1.00 0.32 C ATOM 1133 OE1 GLU A 79 2.295 0.764 14.287 1.00 32.13 O ATOM 1134 OE2 GLU A 79 1.498 2.660 13.546 1.00 62.44 O ATOM 0 H GLU A 79 2.242 -1.996 11.084 1.00 14.13 H new ATOM 0 HA GLU A 79 0.982 0.125 9.442 1.00 51.31 H new ATOM 0 HB2 GLU A 79 3.230 0.133 11.506 1.00 73.20 H new ATOM 0 HB3 GLU A 79 2.620 1.552 10.679 1.00 73.20 H new ATOM 0 HG2 GLU A 79 0.406 1.282 11.710 1.00 10.55 H new ATOM 0 HG3 GLU A 79 0.865 -0.261 12.402 1.00 10.55 H new ATOM 1141 N TRP A 80 2.555 0.182 7.591 1.00 21.24 N ATOM 1142 CA TRP A 80 3.319 0.103 6.333 1.00 54.11 C ATOM 1143 C TRP A 80 4.102 1.408 6.078 1.00 34.32 C ATOM 1144 O TRP A 80 3.681 2.482 6.504 1.00 20.43 O ATOM 1145 CB TRP A 80 2.287 -0.197 5.200 1.00 61.43 C ATOM 1146 CG TRP A 80 2.747 0.035 3.776 1.00 32.44 C ATOM 1147 CD1 TRP A 80 3.649 -0.697 3.054 1.00 14.12 C ATOM 1148 CD2 TRP A 80 2.280 1.070 2.897 1.00 1.11 C ATOM 1149 NE1 TRP A 80 3.774 -0.176 1.790 1.00 65.12 N ATOM 1150 CE2 TRP A 80 2.950 0.909 1.671 1.00 25.13 C ATOM 1151 CE3 TRP A 80 1.366 2.114 3.039 1.00 32.31 C ATOM 1152 CZ2 TRP A 80 2.722 1.748 0.592 1.00 62.31 C ATOM 1153 CZ3 TRP A 80 1.147 2.955 1.969 1.00 33.04 C ATOM 1154 CH2 TRP A 80 1.825 2.766 0.760 1.00 71.32 C ATOM 0 H TRP A 80 1.691 0.717 7.497 1.00 21.24 H new ATOM 0 HA TRP A 80 4.069 -0.687 6.375 1.00 54.11 H new ATOM 0 HB2 TRP A 80 1.976 -1.238 5.291 1.00 61.43 H new ATOM 0 HB3 TRP A 80 1.403 0.416 5.375 1.00 61.43 H new ATOM 0 HD1 TRP A 80 4.185 -1.559 3.424 1.00 14.12 H new ATOM 0 HE1 TRP A 80 4.383 -0.540 1.057 1.00 65.12 H new ATOM 0 HE3 TRP A 80 0.839 2.261 3.970 1.00 32.31 H new ATOM 0 HZ2 TRP A 80 3.234 1.603 -0.348 1.00 62.31 H new ATOM 0 HZ3 TRP A 80 0.444 3.769 2.065 1.00 33.04 H new ATOM 0 HH2 TRP A 80 1.635 3.441 -0.061 1.00 71.32 H new ATOM 1165 N LEU A 81 5.253 1.296 5.391 1.00 71.22 N ATOM 1166 CA LEU A 81 6.040 2.455 4.919 1.00 21.42 C ATOM 1167 C LEU A 81 6.050 2.446 3.385 1.00 32.40 C ATOM 1168 O LEU A 81 6.379 1.422 2.765 1.00 3.20 O ATOM 1169 CB LEU A 81 7.495 2.407 5.470 1.00 51.01 C ATOM 1170 CG LEU A 81 7.660 2.603 7.010 1.00 42.12 C ATOM 1171 CD1 LEU A 81 9.136 2.446 7.438 1.00 34.32 C ATOM 1172 CD2 LEU A 81 7.085 3.961 7.467 1.00 53.01 C ATOM 0 H LEU A 81 5.667 0.397 5.145 1.00 71.22 H new ATOM 0 HA LEU A 81 5.582 3.374 5.285 1.00 21.42 H new ATOM 0 HB2 LEU A 81 7.932 1.446 5.199 1.00 51.01 H new ATOM 0 HB3 LEU A 81 8.078 3.176 4.963 1.00 51.01 H new ATOM 0 HG LEU A 81 7.087 1.820 7.506 1.00 42.12 H new ATOM 0 HD11 LEU A 81 9.219 2.588 8.515 1.00 34.32 H new ATOM 0 HD12 LEU A 81 9.487 1.448 7.175 1.00 34.32 H new ATOM 0 HD13 LEU A 81 9.745 3.191 6.926 1.00 34.32 H new ATOM 0 HD21 LEU A 81 7.215 4.067 8.544 1.00 53.01 H new ATOM 0 HD22 LEU A 81 7.610 4.769 6.957 1.00 53.01 H new ATOM 0 HD23 LEU A 81 6.024 4.007 7.224 1.00 53.01 H new ATOM 1184 N CYS A 82 5.682 3.583 2.780 1.00 22.02 N ATOM 1185 CA CYS A 82 5.671 3.748 1.315 1.00 73.32 C ATOM 1186 C CYS A 82 7.113 3.967 0.786 1.00 54.53 C ATOM 1187 O CYS A 82 8.011 4.286 1.572 1.00 14.00 O ATOM 1188 CB CYS A 82 4.769 4.954 0.944 1.00 4.52 C ATOM 1189 SG CYS A 82 5.306 6.513 1.698 1.00 62.21 S ATOM 0 H CYS A 82 5.383 4.415 3.289 1.00 22.02 H new ATOM 0 HA CYS A 82 5.273 2.845 0.852 1.00 73.32 H new ATOM 0 HB2 CYS A 82 4.756 5.069 -0.140 1.00 4.52 H new ATOM 0 HB3 CYS A 82 3.746 4.742 1.254 1.00 4.52 H new ATOM 0 HG CYS A 82 5.363 6.373 2.989 1.00 62.21 H new ATOM 1194 N PRO A 83 7.371 3.760 -0.550 1.00 32.03 N ATOM 1195 CA PRO A 83 8.650 4.184 -1.212 1.00 42.24 C ATOM 1196 C PRO A 83 9.057 5.647 -0.883 1.00 55.43 C ATOM 1197 O PRO A 83 10.250 5.949 -0.760 1.00 31.13 O ATOM 1198 CB PRO A 83 8.329 4.007 -2.715 1.00 44.34 C ATOM 1199 CG PRO A 83 7.335 2.874 -2.744 1.00 10.01 C ATOM 1200 CD PRO A 83 6.481 3.033 -1.498 1.00 3.43 C ATOM 0 HA PRO A 83 9.505 3.600 -0.870 1.00 42.24 H new ATOM 0 HB2 PRO A 83 7.910 4.917 -3.144 1.00 44.34 H new ATOM 0 HB3 PRO A 83 9.224 3.768 -3.289 1.00 44.34 H new ATOM 0 HG2 PRO A 83 6.722 2.916 -3.645 1.00 10.01 H new ATOM 0 HG3 PRO A 83 7.843 1.910 -2.748 1.00 10.01 H new ATOM 0 HD2 PRO A 83 5.571 3.597 -1.705 1.00 3.43 H new ATOM 0 HD3 PRO A 83 6.173 2.067 -1.098 1.00 3.43 H new ATOM 1208 N ARG A 84 8.045 6.528 -0.717 1.00 52.23 N ATOM 1209 CA ARG A 84 8.237 7.940 -0.302 1.00 62.23 C ATOM 1210 C ARG A 84 8.881 8.029 1.098 1.00 72.51 C ATOM 1211 O ARG A 84 9.755 8.860 1.325 1.00 23.42 O ATOM 1212 CB ARG A 84 6.881 8.705 -0.309 1.00 11.53 C ATOM 1213 CG ARG A 84 6.215 8.813 -1.696 1.00 51.50 C ATOM 1214 CD ARG A 84 4.756 9.309 -1.636 1.00 41.13 C ATOM 1215 NE ARG A 84 4.138 9.293 -2.974 1.00 43.22 N ATOM 1216 CZ ARG A 84 2.822 9.205 -3.231 1.00 30.32 C ATOM 1217 NH1 ARG A 84 1.928 9.133 -2.251 1.00 15.14 N ATOM 1218 NH2 ARG A 84 2.410 9.165 -4.480 1.00 51.44 N ATOM 0 H ARG A 84 7.067 6.280 -0.867 1.00 52.23 H new ATOM 0 HA ARG A 84 8.911 8.405 -1.022 1.00 62.23 H new ATOM 0 HB2 ARG A 84 6.193 8.205 0.373 1.00 11.53 H new ATOM 0 HB3 ARG A 84 7.043 9.710 0.082 1.00 11.53 H new ATOM 0 HG2 ARG A 84 6.797 9.492 -2.319 1.00 51.50 H new ATOM 0 HG3 ARG A 84 6.240 7.837 -2.180 1.00 51.50 H new ATOM 0 HD2 ARG A 84 4.181 8.678 -0.958 1.00 41.13 H new ATOM 0 HD3 ARG A 84 4.728 10.320 -1.231 1.00 41.13 H new ATOM 0 HE ARG A 84 4.765 9.354 -3.776 1.00 43.22 H new ATOM 0 HH11 ARG A 84 2.235 9.144 -1.278 1.00 15.14 H new ATOM 0 HH12 ARG A 84 0.934 9.067 -2.471 1.00 15.14 H new ATOM 0 HH21 ARG A 84 3.087 9.201 -5.242 1.00 51.44 H new ATOM 0 HH22 ARG A 84 1.413 9.098 -4.686 1.00 51.44 H new ATOM 1232 N CYS A 85 8.435 7.147 2.023 1.00 25.15 N ATOM 1233 CA CYS A 85 8.949 7.089 3.408 1.00 52.30 C ATOM 1234 C CYS A 85 10.365 6.473 3.468 1.00 11.34 C ATOM 1235 O CYS A 85 11.144 6.779 4.377 1.00 63.41 O ATOM 1236 CB CYS A 85 7.984 6.276 4.290 1.00 22.22 C ATOM 1237 SG CYS A 85 6.300 6.963 4.353 1.00 3.43 S ATOM 0 H CYS A 85 7.709 6.457 1.828 1.00 25.15 H new ATOM 0 HA CYS A 85 9.016 8.111 3.782 1.00 52.30 H new ATOM 0 HB2 CYS A 85 7.936 5.254 3.915 1.00 22.22 H new ATOM 0 HB3 CYS A 85 8.385 6.226 5.302 1.00 22.22 H new ATOM 0 HG CYS A 85 6.009 7.505 3.208 1.00 3.43 H new ATOM 1242 N VAL A 86 10.676 5.587 2.499 1.00 32.50 N ATOM 1243 CA VAL A 86 12.027 5.007 2.334 1.00 64.44 C ATOM 1244 C VAL A 86 13.021 6.119 1.923 1.00 22.12 C ATOM 1245 O VAL A 86 14.149 6.183 2.429 1.00 50.23 O ATOM 1246 CB VAL A 86 12.026 3.842 1.270 1.00 34.24 C ATOM 1247 CG1 VAL A 86 13.447 3.255 1.057 1.00 73.32 C ATOM 1248 CG2 VAL A 86 11.012 2.733 1.667 1.00 24.34 C ATOM 0 H VAL A 86 10.001 5.254 1.811 1.00 32.50 H new ATOM 0 HA VAL A 86 12.339 4.579 3.287 1.00 64.44 H new ATOM 0 HB VAL A 86 11.709 4.267 0.317 1.00 34.24 H new ATOM 0 HG11 VAL A 86 13.403 2.456 0.317 1.00 73.32 H new ATOM 0 HG12 VAL A 86 14.116 4.040 0.704 1.00 73.32 H new ATOM 0 HG13 VAL A 86 13.821 2.857 2.000 1.00 73.32 H new ATOM 0 HG21 VAL A 86 11.028 1.940 0.919 1.00 24.34 H new ATOM 0 HG22 VAL A 86 11.285 2.321 2.638 1.00 24.34 H new ATOM 0 HG23 VAL A 86 10.010 3.159 1.722 1.00 24.34 H new ATOM 1258 N VAL A 87 12.574 7.006 1.015 1.00 33.45 N ATOM 1259 CA VAL A 87 13.334 8.216 0.605 1.00 40.03 C ATOM 1260 C VAL A 87 13.280 9.300 1.717 1.00 64.41 C ATOM 1261 O VAL A 87 14.183 10.157 1.813 1.00 13.43 O ATOM 1262 CB VAL A 87 12.772 8.792 -0.760 1.00 73.12 C ATOM 1263 CG1 VAL A 87 13.553 10.043 -1.247 1.00 3.54 C ATOM 1264 CG2 VAL A 87 12.745 7.690 -1.853 1.00 13.25 C ATOM 0 H VAL A 87 11.676 6.910 0.541 1.00 33.45 H new ATOM 0 HA VAL A 87 14.375 7.930 0.455 1.00 40.03 H new ATOM 0 HB VAL A 87 11.749 9.118 -0.570 1.00 73.12 H new ATOM 0 HG11 VAL A 87 13.126 10.396 -2.186 1.00 3.54 H new ATOM 0 HG12 VAL A 87 13.482 10.831 -0.497 1.00 3.54 H new ATOM 0 HG13 VAL A 87 14.600 9.781 -1.400 1.00 3.54 H new ATOM 0 HG21 VAL A 87 12.356 8.108 -2.781 1.00 13.25 H new ATOM 0 HG22 VAL A 87 13.756 7.317 -2.019 1.00 13.25 H new ATOM 0 HG23 VAL A 87 12.105 6.870 -1.527 1.00 13.25 H new