USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=18 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 73 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 74 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 41 CYS SG : rot 166:sc= 0.0908! USER MOD Set 2.2: A 44 CYS SG : rot -56:sc= -4.46! USER MOD Set 2.3: A 53 MET CE :methyl -170:sc= -0.492 (180deg=-0.776) USER MOD Set 2.4: A 64 HIS : no HE2:sc= 0.426! C(o=-9.6!,f=-36!) USER MOD Set 2.5: A 67 CYS SG : rot -158:sc= -5.12! USER MOD Set 3.1: A 56 CYS SG : rot -136:sc= -6.37! USER MOD Set 3.2: A 59 CYS SG : rot -54:sc= -8.75! USER MOD Set 3.3: A 82 CYS SG : rot -50:sc= -9.23! USER MOD Set 3.4: A 85 CYS SG : rot 24:sc= -7.11! USER MOD Single : A 38 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0828) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HE2:sc= 0.142 K(o=0.14,f=-0.63) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 140:sc= -0.417 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.229 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -12.834 9.835 2.556 1.00 15.12 N ATOM 511 CA LYS A 38 -12.459 8.489 2.119 1.00 5.23 C ATOM 512 C LYS A 38 -10.976 8.465 1.752 1.00 74.12 C ATOM 513 O LYS A 38 -10.486 9.358 1.051 1.00 53.20 O ATOM 514 CB LYS A 38 -13.325 8.026 0.917 1.00 42.44 C ATOM 515 CG LYS A 38 -14.816 7.813 1.256 1.00 60.41 C ATOM 516 CD LYS A 38 -15.033 6.702 2.311 1.00 61.34 C ATOM 517 CE LYS A 38 -16.518 6.455 2.611 1.00 53.01 C ATOM 518 NZ LYS A 38 -17.250 5.945 1.422 1.00 42.52 N ATOM 0 HA LYS A 38 -12.638 7.795 2.940 1.00 5.23 H new ATOM 0 HB2 LYS A 38 -13.247 8.767 0.121 1.00 42.44 H new ATOM 0 HB3 LYS A 38 -12.916 7.094 0.527 1.00 42.44 H new ATOM 0 HG2 LYS A 38 -15.238 8.748 1.626 1.00 60.41 H new ATOM 0 HG3 LYS A 38 -15.359 7.556 0.346 1.00 60.41 H new ATOM 0 HD2 LYS A 38 -14.579 5.776 1.957 1.00 61.34 H new ATOM 0 HD3 LYS A 38 -14.521 6.977 3.233 1.00 61.34 H new ATOM 0 HE2 LYS A 38 -16.608 5.738 3.427 1.00 53.01 H new ATOM 0 HE3 LYS A 38 -16.979 7.383 2.949 1.00 53.01 H new ATOM 0 HZ1 LYS A 38 -18.212 5.664 1.701 1.00 42.52 H new ATOM 0 HZ2 LYS A 38 -17.303 6.692 0.700 1.00 42.52 H new ATOM 0 HZ3 LYS A 38 -16.748 5.122 1.032 1.00 42.52 H new ATOM 532 N TYR A 39 -10.272 7.454 2.275 1.00 33.44 N ATOM 533 CA TYR A 39 -8.881 7.151 1.944 1.00 14.43 C ATOM 534 C TYR A 39 -8.832 6.597 0.513 1.00 0.32 C ATOM 535 O TYR A 39 -8.961 5.390 0.296 1.00 43.32 O ATOM 536 CB TYR A 39 -8.307 6.145 2.988 1.00 40.22 C ATOM 537 CG TYR A 39 -8.192 6.717 4.416 1.00 61.23 C ATOM 538 CD1 TYR A 39 -9.321 6.938 5.214 1.00 23.52 C ATOM 539 CD2 TYR A 39 -6.953 7.050 4.954 1.00 4.22 C ATOM 540 CE1 TYR A 39 -9.209 7.466 6.490 1.00 65.11 C ATOM 541 CE2 TYR A 39 -6.837 7.573 6.226 1.00 14.44 C ATOM 542 CZ TYR A 39 -7.967 7.784 6.988 1.00 24.23 C ATOM 543 OH TYR A 39 -7.850 8.314 8.255 1.00 4.14 O ATOM 0 H TYR A 39 -10.668 6.809 2.958 1.00 33.44 H new ATOM 0 HA TYR A 39 -8.262 8.047 1.984 1.00 14.43 H new ATOM 0 HB2 TYR A 39 -8.944 5.261 3.013 1.00 40.22 H new ATOM 0 HB3 TYR A 39 -7.321 5.819 2.658 1.00 40.22 H new ATOM 0 HD1 TYR A 39 -10.299 6.692 4.827 1.00 23.52 H new ATOM 0 HD2 TYR A 39 -6.062 6.896 4.363 1.00 4.22 H new ATOM 0 HE1 TYR A 39 -10.092 7.627 7.090 1.00 65.11 H new ATOM 0 HE2 TYR A 39 -5.863 7.817 6.624 1.00 14.44 H new ATOM 0 HH TYR A 39 -6.905 8.481 8.454 1.00 4.14 H new ATOM 553 N ILE A 40 -8.758 7.515 -0.463 1.00 4.12 N ATOM 554 CA ILE A 40 -8.698 7.168 -1.887 1.00 11.11 C ATOM 555 C ILE A 40 -7.353 6.491 -2.181 1.00 71.30 C ATOM 556 O ILE A 40 -6.306 7.104 -1.968 1.00 42.40 O ATOM 557 CB ILE A 40 -8.877 8.454 -2.789 1.00 53.44 C ATOM 558 CG1 ILE A 40 -10.249 9.142 -2.501 1.00 43.11 C ATOM 559 CG2 ILE A 40 -8.724 8.127 -4.298 1.00 54.33 C ATOM 560 CD1 ILE A 40 -10.491 10.436 -3.263 1.00 21.10 C ATOM 0 H ILE A 40 -8.738 8.519 -0.285 1.00 4.12 H new ATOM 0 HA ILE A 40 -9.512 6.482 -2.122 1.00 11.11 H new ATOM 0 HB ILE A 40 -8.080 9.151 -2.529 1.00 53.44 H new ATOM 0 HG12 ILE A 40 -11.048 8.441 -2.742 1.00 43.11 H new ATOM 0 HG13 ILE A 40 -10.318 9.348 -1.433 1.00 43.11 H new ATOM 0 HG21 ILE A 40 -8.854 9.038 -4.883 1.00 54.33 H new ATOM 0 HG22 ILE A 40 -7.731 7.716 -4.482 1.00 54.33 H new ATOM 0 HG23 ILE A 40 -9.479 7.397 -4.590 1.00 54.33 H new ATOM 0 HD11 ILE A 40 -11.469 10.838 -2.997 1.00 21.10 H new ATOM 0 HD12 ILE A 40 -9.718 11.160 -3.005 1.00 21.10 H new ATOM 0 HD13 ILE A 40 -10.460 10.239 -4.335 1.00 21.10 H new ATOM 572 N CYS A 41 -7.382 5.221 -2.629 1.00 12.30 N ATOM 573 CA CYS A 41 -6.178 4.498 -3.043 1.00 25.50 C ATOM 574 C CYS A 41 -5.583 5.209 -4.256 1.00 41.55 C ATOM 575 O CYS A 41 -6.187 5.217 -5.331 1.00 42.32 O ATOM 576 CB CYS A 41 -6.519 3.031 -3.364 1.00 54.31 C ATOM 577 SG CYS A 41 -5.131 2.017 -3.972 1.00 1.30 S ATOM 0 H CYS A 41 -8.240 4.675 -2.711 1.00 12.30 H new ATOM 0 HA CYS A 41 -5.445 4.490 -2.236 1.00 25.50 H new ATOM 0 HB2 CYS A 41 -6.920 2.564 -2.464 1.00 54.31 H new ATOM 0 HB3 CYS A 41 -7.312 3.016 -4.112 1.00 54.31 H new ATOM 0 HG CYS A 41 -5.455 0.759 -3.915 1.00 1.30 H new ATOM 582 N HIS A 42 -4.405 5.810 -4.041 1.00 23.14 N ATOM 583 CA HIS A 42 -3.738 6.730 -4.981 1.00 55.12 C ATOM 584 C HIS A 42 -3.571 6.129 -6.394 1.00 15.44 C ATOM 585 O HIS A 42 -3.537 6.859 -7.382 1.00 12.31 O ATOM 586 CB HIS A 42 -2.359 7.126 -4.387 1.00 21.24 C ATOM 587 CG HIS A 42 -1.685 8.340 -4.983 1.00 1.42 C ATOM 588 ND1 HIS A 42 -0.451 8.768 -4.555 1.00 14.24 N ATOM 589 CD2 HIS A 42 -2.065 9.220 -5.948 1.00 64.51 C ATOM 590 CE1 HIS A 42 -0.106 9.858 -5.208 1.00 14.55 C ATOM 591 NE2 HIS A 42 -1.067 10.151 -6.062 1.00 1.34 N ATOM 0 H HIS A 42 -3.871 5.667 -3.183 1.00 23.14 H new ATOM 0 HA HIS A 42 -4.370 7.610 -5.103 1.00 55.12 H new ATOM 0 HB2 HIS A 42 -2.486 7.298 -3.318 1.00 21.24 H new ATOM 0 HB3 HIS A 42 -1.685 6.276 -4.495 1.00 21.24 H new ATOM 0 HD1 HIS A 42 0.113 8.310 -3.839 1.00 14.24 H new ATOM 0 HD2 HIS A 42 -2.982 9.190 -6.518 1.00 64.51 H new ATOM 0 HE1 HIS A 42 0.808 10.417 -5.068 1.00 14.55 H new ATOM 600 N ILE A 43 -3.512 4.793 -6.466 1.00 71.31 N ATOM 601 CA ILE A 43 -3.242 4.061 -7.706 1.00 53.21 C ATOM 602 C ILE A 43 -4.555 3.664 -8.439 1.00 5.43 C ATOM 603 O ILE A 43 -4.620 3.761 -9.670 1.00 44.35 O ATOM 604 CB ILE A 43 -2.342 2.798 -7.413 1.00 33.34 C ATOM 605 CG1 ILE A 43 -1.008 3.247 -6.712 1.00 41.05 C ATOM 606 CG2 ILE A 43 -2.066 1.969 -8.698 1.00 23.25 C ATOM 607 CD1 ILE A 43 -0.040 2.129 -6.384 1.00 54.24 C ATOM 0 H ILE A 43 -3.652 4.187 -5.658 1.00 71.31 H new ATOM 0 HA ILE A 43 -2.695 4.725 -8.376 1.00 53.21 H new ATOM 0 HB ILE A 43 -2.886 2.139 -6.736 1.00 33.34 H new ATOM 0 HG12 ILE A 43 -0.502 3.965 -7.357 1.00 41.05 H new ATOM 0 HG13 ILE A 43 -1.260 3.769 -5.789 1.00 41.05 H new ATOM 0 HG21 ILE A 43 -1.443 1.110 -8.450 1.00 23.25 H new ATOM 0 HG22 ILE A 43 -3.011 1.623 -9.118 1.00 23.25 H new ATOM 0 HG23 ILE A 43 -1.550 2.592 -9.429 1.00 23.25 H new ATOM 0 HD11 ILE A 43 0.846 2.544 -5.904 1.00 54.24 H new ATOM 0 HD12 ILE A 43 -0.519 1.419 -5.710 1.00 54.24 H new ATOM 0 HD13 ILE A 43 0.251 1.618 -7.302 1.00 54.24 H new ATOM 619 N CYS A 44 -5.615 3.272 -7.690 1.00 50.41 N ATOM 620 CA CYS A 44 -6.839 2.676 -8.296 1.00 2.20 C ATOM 621 C CYS A 44 -8.090 3.553 -8.094 1.00 10.01 C ATOM 622 O CYS A 44 -9.185 3.185 -8.544 1.00 44.24 O ATOM 623 CB CYS A 44 -7.061 1.261 -7.713 1.00 45.54 C ATOM 624 SG CYS A 44 -7.426 1.235 -5.938 1.00 73.04 S ATOM 0 H CYS A 44 -5.651 3.355 -6.674 1.00 50.41 H new ATOM 0 HA CYS A 44 -6.681 2.612 -9.373 1.00 2.20 H new ATOM 0 HB2 CYS A 44 -7.883 0.785 -8.248 1.00 45.54 H new ATOM 0 HB3 CYS A 44 -6.170 0.661 -7.898 1.00 45.54 H new ATOM 0 HG CYS A 44 -6.474 1.839 -5.290 1.00 73.04 H new ATOM 629 N ASN A 45 -7.909 4.713 -7.422 1.00 72.31 N ATOM 630 CA ASN A 45 -8.983 5.698 -7.080 1.00 11.42 C ATOM 631 C ASN A 45 -10.099 5.125 -6.168 1.00 33.31 C ATOM 632 O ASN A 45 -11.114 5.796 -5.934 1.00 34.34 O ATOM 633 CB ASN A 45 -9.595 6.356 -8.359 1.00 72.33 C ATOM 634 CG ASN A 45 -8.567 7.117 -9.206 1.00 61.13 C ATOM 635 OD1 ASN A 45 -7.539 7.582 -8.700 1.00 73.31 O ATOM 636 ND2 ASN A 45 -8.853 7.288 -10.490 1.00 42.33 N ATOM 0 H ASN A 45 -6.990 5.006 -7.090 1.00 72.31 H new ATOM 0 HA ASN A 45 -8.482 6.470 -6.496 1.00 11.42 H new ATOM 0 HB2 ASN A 45 -10.057 5.581 -8.971 1.00 72.33 H new ATOM 0 HB3 ASN A 45 -10.388 7.042 -8.061 1.00 72.33 H new ATOM 0 HD21 ASN A 45 -8.217 7.815 -11.088 1.00 42.33 H new ATOM 0 HD22 ASN A 45 -9.709 6.892 -10.879 1.00 42.33 H new ATOM 643 N ARG A 46 -9.902 3.911 -5.612 1.00 21.31 N ATOM 644 CA ARG A 46 -10.919 3.235 -4.773 1.00 11.53 C ATOM 645 C ARG A 46 -10.735 3.566 -3.279 1.00 32.31 C ATOM 646 O ARG A 46 -9.681 3.277 -2.699 1.00 15.12 O ATOM 647 CB ARG A 46 -10.858 1.691 -4.990 1.00 52.21 C ATOM 648 CG ARG A 46 -11.023 1.236 -6.461 1.00 34.45 C ATOM 649 CD ARG A 46 -12.366 1.676 -7.085 1.00 75.30 C ATOM 650 NE ARG A 46 -12.482 1.279 -8.500 1.00 41.35 N ATOM 651 CZ ARG A 46 -13.619 0.873 -9.102 1.00 11.02 C ATOM 652 NH1 ARG A 46 -14.761 0.808 -8.426 1.00 51.15 N ATOM 653 NH2 ARG A 46 -13.591 0.535 -10.384 1.00 41.32 N ATOM 0 H ARG A 46 -9.042 3.374 -5.729 1.00 21.31 H new ATOM 0 HA ARG A 46 -11.898 3.604 -5.079 1.00 11.53 H new ATOM 0 HB2 ARG A 46 -9.903 1.323 -4.615 1.00 52.21 H new ATOM 0 HB3 ARG A 46 -11.638 1.223 -4.390 1.00 52.21 H new ATOM 0 HG2 ARG A 46 -10.203 1.641 -7.054 1.00 34.45 H new ATOM 0 HG3 ARG A 46 -10.945 0.150 -6.510 1.00 34.45 H new ATOM 0 HD2 ARG A 46 -13.188 1.238 -6.519 1.00 75.30 H new ATOM 0 HD3 ARG A 46 -12.464 2.759 -7.004 1.00 75.30 H new ATOM 0 HE ARG A 46 -11.636 1.314 -9.069 1.00 41.35 H new ATOM 0 HH11 ARG A 46 -14.785 1.067 -7.440 1.00 51.15 H new ATOM 0 HH12 ARG A 46 -15.613 0.499 -8.893 1.00 51.15 H new ATOM 0 HH21 ARG A 46 -12.716 0.583 -10.905 1.00 41.32 H new ATOM 0 HH22 ARG A 46 -14.445 0.227 -10.849 1.00 41.32 H new ATOM 667 N GLY A 47 -11.787 4.136 -2.662 1.00 51.55 N ATOM 668 CA GLY A 47 -11.838 4.344 -1.203 1.00 22.43 C ATOM 669 C GLY A 47 -12.484 3.155 -0.488 1.00 63.24 C ATOM 670 O GLY A 47 -12.780 3.212 0.709 1.00 44.24 O ATOM 0 H GLY A 47 -12.618 4.462 -3.155 1.00 51.55 H new ATOM 0 HA2 GLY A 47 -10.828 4.495 -0.821 1.00 22.43 H new ATOM 0 HA3 GLY A 47 -12.401 5.251 -0.983 1.00 22.43 H new ATOM 674 N ASP A 48 -12.681 2.070 -1.258 1.00 12.14 N ATOM 675 CA ASP A 48 -13.278 0.797 -0.816 1.00 15.04 C ATOM 676 C ASP A 48 -12.164 -0.278 -0.801 1.00 23.30 C ATOM 677 O ASP A 48 -11.060 -0.016 -1.292 1.00 3.21 O ATOM 678 CB ASP A 48 -14.437 0.431 -1.789 1.00 3.01 C ATOM 679 CG ASP A 48 -15.285 -0.766 -1.317 1.00 32.12 C ATOM 680 OD1 ASP A 48 -16.167 -0.581 -0.454 1.00 51.45 O ATOM 681 OD2 ASP A 48 -15.074 -1.896 -1.804 1.00 15.21 O ATOM 0 H ASP A 48 -12.418 2.055 -2.244 1.00 12.14 H new ATOM 0 HA ASP A 48 -13.695 0.869 0.188 1.00 15.04 H new ATOM 0 HB2 ASP A 48 -15.085 1.299 -1.911 1.00 3.01 H new ATOM 0 HB3 ASP A 48 -14.019 0.205 -2.770 1.00 3.01 H new ATOM 686 N VAL A 49 -12.463 -1.484 -0.256 1.00 3.44 N ATOM 687 CA VAL A 49 -11.469 -2.571 -0.017 1.00 61.51 C ATOM 688 C VAL A 49 -10.383 -2.061 0.963 1.00 50.10 C ATOM 689 O VAL A 49 -9.176 -2.295 0.812 1.00 70.52 O ATOM 690 CB VAL A 49 -10.839 -3.163 -1.354 1.00 12.31 C ATOM 691 CG1 VAL A 49 -10.084 -4.495 -1.100 1.00 44.12 C ATOM 692 CG2 VAL A 49 -11.905 -3.355 -2.459 1.00 71.14 C ATOM 0 H VAL A 49 -13.408 -1.735 0.034 1.00 3.44 H new ATOM 0 HA VAL A 49 -11.997 -3.412 0.433 1.00 61.51 H new ATOM 0 HB VAL A 49 -10.116 -2.426 -1.703 1.00 12.31 H new ATOM 0 HG11 VAL A 49 -9.670 -4.863 -2.039 1.00 44.12 H new ATOM 0 HG12 VAL A 49 -9.275 -4.325 -0.389 1.00 44.12 H new ATOM 0 HG13 VAL A 49 -10.775 -5.233 -0.694 1.00 44.12 H new ATOM 0 HG21 VAL A 49 -11.433 -3.761 -3.354 1.00 71.14 H new ATOM 0 HG22 VAL A 49 -12.672 -4.046 -2.109 1.00 71.14 H new ATOM 0 HG23 VAL A 49 -12.362 -2.394 -2.694 1.00 71.14 H new ATOM 702 N GLU A 50 -10.869 -1.364 2.008 1.00 51.30 N ATOM 703 CA GLU A 50 -10.038 -0.716 3.035 1.00 64.32 C ATOM 704 C GLU A 50 -9.217 -1.742 3.847 1.00 42.02 C ATOM 705 O GLU A 50 -8.189 -1.390 4.422 1.00 2.41 O ATOM 706 CB GLU A 50 -10.927 0.123 3.982 1.00 35.34 C ATOM 707 CG GLU A 50 -11.737 1.235 3.289 1.00 71.24 C ATOM 708 CD GLU A 50 -12.630 2.024 4.260 1.00 25.41 C ATOM 709 OE1 GLU A 50 -12.114 2.889 5.002 1.00 13.34 O ATOM 710 OE2 GLU A 50 -13.855 1.787 4.294 1.00 40.42 O ATOM 0 H GLU A 50 -11.869 -1.235 2.163 1.00 51.30 H new ATOM 0 HA GLU A 50 -9.331 -0.063 2.523 1.00 64.32 H new ATOM 0 HB2 GLU A 50 -11.619 -0.545 4.495 1.00 35.34 H new ATOM 0 HB3 GLU A 50 -10.295 0.575 4.746 1.00 35.34 H new ATOM 0 HG2 GLU A 50 -11.050 1.923 2.796 1.00 71.24 H new ATOM 0 HG3 GLU A 50 -12.359 0.792 2.511 1.00 71.24 H new ATOM 717 N GLU A 51 -9.697 -3.007 3.875 1.00 12.23 N ATOM 718 CA GLU A 51 -9.004 -4.124 4.549 1.00 64.45 C ATOM 719 C GLU A 51 -7.622 -4.386 3.910 1.00 22.40 C ATOM 720 O GLU A 51 -6.636 -4.607 4.618 1.00 1.41 O ATOM 721 CB GLU A 51 -9.889 -5.402 4.479 1.00 50.14 C ATOM 722 CG GLU A 51 -9.301 -6.625 5.205 1.00 44.11 C ATOM 723 CD GLU A 51 -10.180 -7.870 5.074 1.00 1.01 C ATOM 724 OE1 GLU A 51 -11.118 -8.037 5.882 1.00 64.30 O ATOM 725 OE2 GLU A 51 -9.952 -8.680 4.153 1.00 25.23 O ATOM 0 H GLU A 51 -10.574 -3.279 3.431 1.00 12.23 H new ATOM 0 HA GLU A 51 -8.840 -3.856 5.593 1.00 64.45 H new ATOM 0 HB2 GLU A 51 -10.866 -5.176 4.907 1.00 50.14 H new ATOM 0 HB3 GLU A 51 -10.051 -5.660 3.432 1.00 50.14 H new ATOM 0 HG2 GLU A 51 -8.311 -6.840 4.802 1.00 44.11 H new ATOM 0 HG3 GLU A 51 -9.170 -6.387 6.261 1.00 44.11 H new ATOM 732 N SER A 52 -7.539 -4.256 2.575 1.00 31.33 N ATOM 733 CA SER A 52 -6.285 -4.475 1.824 1.00 41.31 C ATOM 734 C SER A 52 -5.543 -3.145 1.626 1.00 12.34 C ATOM 735 O SER A 52 -4.506 -3.102 0.966 1.00 52.03 O ATOM 736 CB SER A 52 -6.591 -5.133 0.458 1.00 11.23 C ATOM 737 OG SER A 52 -7.268 -6.365 0.628 1.00 34.21 O ATOM 0 H SER A 52 -8.332 -3.998 1.987 1.00 31.33 H new ATOM 0 HA SER A 52 -5.644 -5.145 2.397 1.00 41.31 H new ATOM 0 HB2 SER A 52 -7.200 -4.460 -0.146 1.00 11.23 H new ATOM 0 HB3 SER A 52 -5.661 -5.297 -0.087 1.00 11.23 H new ATOM 0 HG SER A 52 -7.452 -6.761 -0.249 1.00 34.21 H new ATOM 743 N MET A 53 -6.081 -2.058 2.219 1.00 63.14 N ATOM 744 CA MET A 53 -5.513 -0.708 2.100 1.00 70.10 C ATOM 745 C MET A 53 -4.592 -0.419 3.299 1.00 73.44 C ATOM 746 O MET A 53 -5.046 -0.354 4.447 1.00 71.23 O ATOM 747 CB MET A 53 -6.643 0.351 2.005 1.00 65.52 C ATOM 748 CG MET A 53 -6.181 1.793 1.748 1.00 70.33 C ATOM 749 SD MET A 53 -7.564 2.957 1.704 1.00 71.51 S ATOM 750 CE MET A 53 -8.613 2.259 0.418 1.00 0.44 C ATOM 0 H MET A 53 -6.923 -2.097 2.794 1.00 63.14 H new ATOM 0 HA MET A 53 -4.922 -0.653 1.186 1.00 70.10 H new ATOM 0 HB2 MET A 53 -7.324 0.059 1.206 1.00 65.52 H new ATOM 0 HB3 MET A 53 -7.214 0.331 2.933 1.00 65.52 H new ATOM 0 HG2 MET A 53 -5.481 2.093 2.528 1.00 70.33 H new ATOM 0 HG3 MET A 53 -5.642 1.837 0.802 1.00 70.33 H new ATOM 0 HE1 MET A 53 -9.403 2.968 0.168 1.00 0.44 H new ATOM 0 HE2 MET A 53 -8.014 2.055 -0.470 1.00 0.44 H new ATOM 0 HE3 MET A 53 -9.058 1.331 0.776 1.00 0.44 H new ATOM 760 N LEU A 54 -3.299 -0.255 2.999 1.00 24.21 N ATOM 761 CA LEU A 54 -2.257 0.090 3.965 1.00 74.45 C ATOM 762 C LEU A 54 -2.095 1.613 3.962 1.00 53.32 C ATOM 763 O LEU A 54 -2.083 2.243 2.892 1.00 54.03 O ATOM 764 CB LEU A 54 -0.913 -0.605 3.601 1.00 0.25 C ATOM 765 CG LEU A 54 -0.857 -2.164 3.774 1.00 14.24 C ATOM 766 CD1 LEU A 54 -1.787 -2.904 2.802 1.00 22.24 C ATOM 767 CD2 LEU A 54 0.579 -2.679 3.628 1.00 61.34 C ATOM 0 H LEU A 54 -2.941 -0.362 2.050 1.00 24.21 H new ATOM 0 HA LEU A 54 -2.542 -0.256 4.959 1.00 74.45 H new ATOM 0 HB2 LEU A 54 -0.678 -0.369 2.563 1.00 0.25 H new ATOM 0 HB3 LEU A 54 -0.126 -0.166 4.214 1.00 0.25 H new ATOM 0 HG LEU A 54 -1.213 -2.375 4.783 1.00 14.24 H new ATOM 0 HD11 LEU A 54 -1.706 -3.978 2.968 1.00 22.24 H new ATOM 0 HD12 LEU A 54 -2.816 -2.587 2.971 1.00 22.24 H new ATOM 0 HD13 LEU A 54 -1.500 -2.673 1.776 1.00 22.24 H new ATOM 0 HD21 LEU A 54 0.592 -3.762 3.752 1.00 61.34 H new ATOM 0 HD22 LEU A 54 0.959 -2.423 2.639 1.00 61.34 H new ATOM 0 HD23 LEU A 54 1.210 -2.219 4.389 1.00 61.34 H new ATOM 779 N LEU A 55 -1.981 2.187 5.162 1.00 2.54 N ATOM 780 CA LEU A 55 -1.864 3.644 5.366 1.00 34.13 C ATOM 781 C LEU A 55 -0.554 3.898 6.131 1.00 51.32 C ATOM 782 O LEU A 55 -0.156 3.080 6.953 1.00 20.03 O ATOM 783 CB LEU A 55 -3.122 4.171 6.137 1.00 65.54 C ATOM 784 CG LEU A 55 -3.486 5.697 5.982 1.00 24.42 C ATOM 785 CD1 LEU A 55 -2.574 6.632 6.811 1.00 0.35 C ATOM 786 CD2 LEU A 55 -3.494 6.112 4.491 1.00 53.30 C ATOM 0 H LEU A 55 -1.967 1.654 6.031 1.00 2.54 H new ATOM 0 HA LEU A 55 -1.830 4.184 4.420 1.00 34.13 H new ATOM 0 HB2 LEU A 55 -3.983 3.586 5.815 1.00 65.54 H new ATOM 0 HB3 LEU A 55 -2.976 3.966 7.198 1.00 65.54 H new ATOM 0 HG LEU A 55 -4.491 5.815 6.388 1.00 24.42 H new ATOM 0 HD11 LEU A 55 -2.879 7.667 6.658 1.00 0.35 H new ATOM 0 HD12 LEU A 55 -2.660 6.381 7.868 1.00 0.35 H new ATOM 0 HD13 LEU A 55 -1.539 6.508 6.491 1.00 0.35 H new ATOM 0 HD21 LEU A 55 -3.748 7.169 4.409 1.00 53.30 H new ATOM 0 HD22 LEU A 55 -2.507 5.941 4.060 1.00 53.30 H new ATOM 0 HD23 LEU A 55 -4.233 5.519 3.952 1.00 53.30 H new ATOM 798 N CYS A 56 0.109 5.028 5.839 1.00 62.11 N ATOM 799 CA CYS A 56 1.433 5.350 6.396 1.00 43.32 C ATOM 800 C CYS A 56 1.303 5.950 7.811 1.00 22.23 C ATOM 801 O CYS A 56 0.412 6.776 8.059 1.00 1.01 O ATOM 802 CB CYS A 56 2.171 6.354 5.479 1.00 15.43 C ATOM 803 SG CYS A 56 3.981 6.168 5.478 1.00 70.15 S ATOM 0 H CYS A 56 -0.257 5.744 5.211 1.00 62.11 H new ATOM 0 HA CYS A 56 2.005 4.424 6.457 1.00 43.32 H new ATOM 0 HB2 CYS A 56 1.804 6.236 4.459 1.00 15.43 H new ATOM 0 HB3 CYS A 56 1.921 7.368 5.793 1.00 15.43 H new ATOM 0 HG CYS A 56 4.538 7.341 5.545 1.00 70.15 H new ATOM 808 N ASP A 57 2.197 5.537 8.715 1.00 53.03 N ATOM 809 CA ASP A 57 2.349 6.182 10.040 1.00 23.34 C ATOM 810 C ASP A 57 3.035 7.557 9.889 1.00 64.10 C ATOM 811 O ASP A 57 2.823 8.471 10.695 1.00 74.14 O ATOM 812 CB ASP A 57 3.161 5.269 10.985 1.00 4.41 C ATOM 813 CG ASP A 57 3.150 5.766 12.447 1.00 24.54 C ATOM 814 OD1 ASP A 57 2.179 5.471 13.172 1.00 52.43 O ATOM 815 OD2 ASP A 57 4.107 6.451 12.875 1.00 71.12 O ATOM 0 H ASP A 57 2.833 4.755 8.560 1.00 53.03 H new ATOM 0 HA ASP A 57 1.361 6.337 10.473 1.00 23.34 H new ATOM 0 HB2 ASP A 57 2.754 4.259 10.946 1.00 4.41 H new ATOM 0 HB3 ASP A 57 4.191 5.212 10.632 1.00 4.41 H new ATOM 820 N GLY A 58 3.856 7.687 8.829 1.00 4.43 N ATOM 821 CA GLY A 58 4.567 8.919 8.504 1.00 5.43 C ATOM 822 C GLY A 58 4.379 9.274 7.040 1.00 54.31 C ATOM 823 O GLY A 58 4.876 8.551 6.192 1.00 34.05 O ATOM 0 H GLY A 58 4.040 6.927 8.174 1.00 4.43 H new ATOM 0 HA2 GLY A 58 4.202 9.732 9.131 1.00 5.43 H new ATOM 0 HA3 GLY A 58 5.628 8.801 8.722 1.00 5.43 H new ATOM 827 N CYS A 59 3.567 10.319 6.789 1.00 3.41 N ATOM 828 CA CYS A 59 3.300 10.974 5.470 1.00 4.12 C ATOM 829 C CYS A 59 2.197 10.186 4.741 1.00 74.45 C ATOM 830 O CYS A 59 2.458 9.120 4.180 1.00 64.04 O ATOM 831 CB CYS A 59 4.565 11.186 4.562 1.00 65.11 C ATOM 832 SG CYS A 59 5.277 9.674 3.830 1.00 44.43 S ATOM 0 H CYS A 59 3.042 10.765 7.541 1.00 3.41 H new ATOM 0 HA CYS A 59 2.967 11.990 5.682 1.00 4.12 H new ATOM 0 HB2 CYS A 59 4.299 11.868 3.754 1.00 65.11 H new ATOM 0 HB3 CYS A 59 5.336 11.678 5.154 1.00 65.11 H new ATOM 0 HG CYS A 59 5.528 8.813 4.771 1.00 44.43 H new ATOM 837 N ASP A 60 0.974 10.753 4.731 1.00 12.11 N ATOM 838 CA ASP A 60 -0.273 10.042 4.399 1.00 22.53 C ATOM 839 C ASP A 60 -0.372 9.757 2.891 1.00 75.34 C ATOM 840 O ASP A 60 -0.333 10.686 2.075 1.00 41.11 O ATOM 841 CB ASP A 60 -1.484 10.899 4.874 1.00 60.23 C ATOM 842 CG ASP A 60 -2.855 10.358 4.419 1.00 52.21 C ATOM 843 OD1 ASP A 60 -3.440 9.481 5.091 1.00 73.13 O ATOM 844 OD2 ASP A 60 -3.383 10.839 3.386 1.00 22.11 O ATOM 0 H ASP A 60 0.825 11.736 4.958 1.00 12.11 H new ATOM 0 HA ASP A 60 -0.278 9.079 4.910 1.00 22.53 H new ATOM 0 HB2 ASP A 60 -1.471 10.956 5.962 1.00 60.23 H new ATOM 0 HB3 ASP A 60 -1.365 11.916 4.500 1.00 60.23 H new ATOM 849 N ASP A 61 -0.486 8.475 2.552 1.00 54.42 N ATOM 850 CA ASP A 61 -0.771 8.020 1.192 1.00 3.51 C ATOM 851 C ASP A 61 -1.432 6.635 1.300 1.00 43.21 C ATOM 852 O ASP A 61 -0.901 5.736 1.972 1.00 41.12 O ATOM 853 CB ASP A 61 0.523 7.961 0.322 1.00 32.43 C ATOM 854 CG ASP A 61 0.250 8.061 -1.193 1.00 72.32 C ATOM 855 OD1 ASP A 61 -0.671 7.394 -1.687 1.00 72.31 O ATOM 856 OD2 ASP A 61 0.961 8.817 -1.895 1.00 10.55 O ATOM 0 H ASP A 61 -0.382 7.713 3.222 1.00 54.42 H new ATOM 0 HA ASP A 61 -1.439 8.724 0.695 1.00 3.51 H new ATOM 0 HB2 ASP A 61 1.188 8.773 0.618 1.00 32.43 H new ATOM 0 HB3 ASP A 61 1.048 7.028 0.528 1.00 32.43 H new ATOM 861 N SER A 62 -2.605 6.488 0.668 1.00 32.25 N ATOM 862 CA SER A 62 -3.390 5.249 0.702 1.00 2.45 C ATOM 863 C SER A 62 -3.014 4.353 -0.492 1.00 65.22 C ATOM 864 O SER A 62 -3.099 4.784 -1.642 1.00 11.21 O ATOM 865 CB SER A 62 -4.902 5.582 0.674 1.00 33.52 C ATOM 866 OG SER A 62 -5.260 6.468 1.725 1.00 40.12 O ATOM 0 H SER A 62 -3.037 7.230 0.117 1.00 32.25 H new ATOM 0 HA SER A 62 -3.168 4.710 1.623 1.00 2.45 H new ATOM 0 HB2 SER A 62 -5.159 6.031 -0.285 1.00 33.52 H new ATOM 0 HB3 SER A 62 -5.480 4.662 0.760 1.00 33.52 H new ATOM 0 HG SER A 62 -5.905 7.127 1.392 1.00 40.12 H new ATOM 872 N TYR A 63 -2.587 3.119 -0.201 1.00 62.14 N ATOM 873 CA TYR A 63 -2.261 2.107 -1.221 1.00 22.02 C ATOM 874 C TYR A 63 -2.972 0.799 -0.876 1.00 44.01 C ATOM 875 O TYR A 63 -3.071 0.450 0.293 1.00 14.13 O ATOM 876 CB TYR A 63 -0.738 1.849 -1.264 1.00 12.53 C ATOM 877 CG TYR A 63 0.131 3.046 -1.681 1.00 0.03 C ATOM 878 CD1 TYR A 63 0.366 3.318 -3.026 1.00 24.30 C ATOM 879 CD2 TYR A 63 0.735 3.878 -0.739 1.00 33.31 C ATOM 880 CE1 TYR A 63 1.178 4.366 -3.417 1.00 20.12 C ATOM 881 CE2 TYR A 63 1.551 4.917 -1.128 1.00 35.21 C ATOM 882 CZ TYR A 63 1.764 5.158 -2.459 1.00 51.55 C ATOM 883 OH TYR A 63 2.583 6.197 -2.837 1.00 42.52 O ATOM 0 H TYR A 63 -2.456 2.789 0.755 1.00 62.14 H new ATOM 0 HA TYR A 63 -2.588 2.474 -2.194 1.00 22.02 H new ATOM 0 HB2 TYR A 63 -0.417 1.517 -0.277 1.00 12.53 H new ATOM 0 HB3 TYR A 63 -0.547 1.027 -1.954 1.00 12.53 H new ATOM 0 HD1 TYR A 63 -0.096 2.697 -3.780 1.00 24.30 H new ATOM 0 HD2 TYR A 63 0.560 3.705 0.313 1.00 33.31 H new ATOM 0 HE1 TYR A 63 1.350 4.561 -4.465 1.00 20.12 H new ATOM 0 HE2 TYR A 63 2.023 5.541 -0.384 1.00 35.21 H new ATOM 0 HH TYR A 63 2.916 6.658 -2.039 1.00 42.52 H new ATOM 893 N HIS A 64 -3.460 0.077 -1.891 1.00 31.11 N ATOM 894 CA HIS A 64 -3.880 -1.331 -1.702 1.00 63.21 C ATOM 895 C HIS A 64 -2.675 -2.250 -1.928 1.00 20.42 C ATOM 896 O HIS A 64 -1.711 -1.859 -2.599 1.00 75.44 O ATOM 897 CB HIS A 64 -5.020 -1.738 -2.655 1.00 1.50 C ATOM 898 CG HIS A 64 -6.345 -1.097 -2.373 1.00 4.33 C ATOM 899 ND1 HIS A 64 -7.006 -0.337 -3.309 1.00 34.40 N ATOM 900 CD2 HIS A 64 -7.119 -1.207 -1.273 1.00 71.31 C ATOM 901 CE1 HIS A 64 -8.172 -0.023 -2.753 1.00 52.20 C ATOM 902 NE2 HIS A 64 -8.274 -0.524 -1.521 1.00 43.13 N ATOM 0 H HIS A 64 -3.576 0.430 -2.841 1.00 31.11 H new ATOM 0 HA HIS A 64 -4.256 -1.430 -0.684 1.00 63.21 H new ATOM 0 HB2 HIS A 64 -4.725 -1.492 -3.675 1.00 1.50 H new ATOM 0 HB3 HIS A 64 -5.141 -2.820 -2.610 1.00 1.50 H new ATOM 0 HD1 HIS A 64 -6.672 -0.070 -4.235 1.00 34.40 H new ATOM 0 HD2 HIS A 64 -6.871 -1.737 -0.365 1.00 71.31 H new ATOM 0 HE1 HIS A 64 -8.939 0.563 -3.237 1.00 52.20 H new ATOM 910 N THR A 65 -2.761 -3.460 -1.371 1.00 31.22 N ATOM 911 CA THR A 65 -1.794 -4.538 -1.598 1.00 64.23 C ATOM 912 C THR A 65 -1.649 -4.826 -3.103 1.00 64.23 C ATOM 913 O THR A 65 -0.553 -4.762 -3.661 1.00 61.23 O ATOM 914 CB THR A 65 -2.270 -5.824 -0.849 1.00 60.32 C ATOM 915 OG1 THR A 65 -3.646 -6.097 -1.185 1.00 25.21 O ATOM 916 CG2 THR A 65 -2.136 -5.692 0.669 1.00 42.41 C ATOM 0 H THR A 65 -3.517 -3.723 -0.739 1.00 31.22 H new ATOM 0 HA THR A 65 -0.821 -4.231 -1.214 1.00 64.23 H new ATOM 0 HB THR A 65 -1.629 -6.646 -1.169 1.00 60.32 H new ATOM 0 HG1 THR A 65 -3.943 -6.905 -0.716 1.00 25.21 H new ATOM 0 HG21 THR A 65 -2.479 -6.610 1.146 1.00 42.41 H new ATOM 0 HG22 THR A 65 -1.092 -5.517 0.928 1.00 42.41 H new ATOM 0 HG23 THR A 65 -2.742 -4.855 1.016 1.00 42.41 H new ATOM 924 N PHE A 66 -2.800 -5.075 -3.740 1.00 12.54 N ATOM 925 CA PHE A 66 -2.889 -5.438 -5.157 1.00 10.44 C ATOM 926 C PHE A 66 -2.624 -4.236 -6.100 1.00 54.43 C ATOM 927 O PHE A 66 -2.275 -4.438 -7.264 1.00 63.33 O ATOM 928 CB PHE A 66 -4.263 -6.106 -5.442 1.00 61.15 C ATOM 929 CG PHE A 66 -5.506 -5.270 -5.089 1.00 44.22 C ATOM 930 CD1 PHE A 66 -6.072 -4.388 -6.014 1.00 24.33 C ATOM 931 CD2 PHE A 66 -6.114 -5.379 -3.833 1.00 64.42 C ATOM 932 CE1 PHE A 66 -7.199 -3.647 -5.696 1.00 54.41 C ATOM 933 CE2 PHE A 66 -7.241 -4.635 -3.521 1.00 21.53 C ATOM 934 CZ PHE A 66 -7.781 -3.769 -4.451 1.00 65.50 C ATOM 0 H PHE A 66 -3.708 -5.029 -3.277 1.00 12.54 H new ATOM 0 HA PHE A 66 -2.098 -6.157 -5.370 1.00 10.44 H new ATOM 0 HB2 PHE A 66 -4.309 -6.359 -6.501 1.00 61.15 H new ATOM 0 HB3 PHE A 66 -4.311 -7.043 -4.888 1.00 61.15 H new ATOM 0 HD1 PHE A 66 -5.624 -4.282 -6.991 1.00 24.33 H new ATOM 0 HD2 PHE A 66 -5.699 -6.052 -3.097 1.00 64.42 H new ATOM 0 HE1 PHE A 66 -7.623 -2.972 -6.425 1.00 54.41 H new ATOM 0 HE2 PHE A 66 -7.698 -4.733 -2.547 1.00 21.53 H new ATOM 0 HZ PHE A 66 -8.657 -3.188 -4.204 1.00 65.50 H new ATOM 944 N CYS A 67 -2.817 -2.995 -5.596 1.00 0.14 N ATOM 945 CA CYS A 67 -2.551 -1.753 -6.372 1.00 22.12 C ATOM 946 C CYS A 67 -1.042 -1.494 -6.528 1.00 33.42 C ATOM 947 O CYS A 67 -0.610 -0.911 -7.528 1.00 0.13 O ATOM 948 CB CYS A 67 -3.237 -0.539 -5.701 1.00 45.01 C ATOM 949 SG CYS A 67 -5.058 -0.613 -5.726 1.00 31.21 S ATOM 0 H CYS A 67 -3.158 -2.823 -4.650 1.00 0.14 H new ATOM 0 HA CYS A 67 -2.970 -1.891 -7.369 1.00 22.12 H new ATOM 0 HB2 CYS A 67 -2.900 -0.470 -4.667 1.00 45.01 H new ATOM 0 HB3 CYS A 67 -2.913 0.372 -6.204 1.00 45.01 H new ATOM 0 HG CYS A 67 -5.543 0.585 -5.588 1.00 31.21 H new ATOM 954 N LEU A 68 -0.255 -1.908 -5.526 1.00 14.45 N ATOM 955 CA LEU A 68 1.226 -1.825 -5.583 1.00 21.41 C ATOM 956 C LEU A 68 1.771 -2.833 -6.614 1.00 2.43 C ATOM 957 O LEU A 68 1.137 -3.865 -6.862 1.00 63.15 O ATOM 958 CB LEU A 68 1.818 -2.088 -4.168 1.00 34.40 C ATOM 959 CG LEU A 68 1.579 -0.946 -3.129 1.00 10.32 C ATOM 960 CD1 LEU A 68 2.006 -1.369 -1.717 1.00 61.44 C ATOM 961 CD2 LEU A 68 2.304 0.349 -3.560 1.00 52.12 C ATOM 0 H LEU A 68 -0.614 -2.307 -4.658 1.00 14.45 H new ATOM 0 HA LEU A 68 1.526 -0.826 -5.900 1.00 21.41 H new ATOM 0 HB2 LEU A 68 1.389 -3.010 -3.777 1.00 34.40 H new ATOM 0 HB3 LEU A 68 2.891 -2.252 -4.264 1.00 34.40 H new ATOM 0 HG LEU A 68 0.508 -0.745 -3.101 1.00 10.32 H new ATOM 0 HD11 LEU A 68 1.825 -0.550 -1.021 1.00 61.44 H new ATOM 0 HD12 LEU A 68 1.429 -2.241 -1.408 1.00 61.44 H new ATOM 0 HD13 LEU A 68 3.067 -1.617 -1.717 1.00 61.44 H new ATOM 0 HD21 LEU A 68 2.123 1.130 -2.822 1.00 52.12 H new ATOM 0 HD22 LEU A 68 3.375 0.159 -3.633 1.00 52.12 H new ATOM 0 HD23 LEU A 68 1.926 0.672 -4.530 1.00 52.12 H new ATOM 973 N LEU A 69 2.909 -2.505 -7.246 1.00 61.02 N ATOM 974 CA LEU A 69 3.610 -3.398 -8.194 1.00 41.23 C ATOM 975 C LEU A 69 5.080 -3.561 -7.729 1.00 50.33 C ATOM 976 O LEU A 69 5.809 -2.560 -7.690 1.00 11.01 O ATOM 977 CB LEU A 69 3.542 -2.851 -9.653 1.00 53.11 C ATOM 978 CG LEU A 69 2.120 -2.750 -10.290 1.00 43.13 C ATOM 979 CD1 LEU A 69 2.189 -2.221 -11.739 1.00 22.30 C ATOM 980 CD2 LEU A 69 1.371 -4.104 -10.232 1.00 61.45 C ATOM 0 H LEU A 69 3.375 -1.607 -7.115 1.00 61.02 H new ATOM 0 HA LEU A 69 3.117 -4.370 -8.200 1.00 41.23 H new ATOM 0 HB2 LEU A 69 3.994 -1.859 -9.668 1.00 53.11 H new ATOM 0 HB3 LEU A 69 4.156 -3.491 -10.287 1.00 53.11 H new ATOM 0 HG LEU A 69 1.553 -2.033 -9.697 1.00 43.13 H new ATOM 0 HD11 LEU A 69 1.183 -2.163 -12.153 1.00 22.30 H new ATOM 0 HD12 LEU A 69 2.641 -1.229 -11.743 1.00 22.30 H new ATOM 0 HD13 LEU A 69 2.792 -2.897 -12.345 1.00 22.30 H new ATOM 0 HD21 LEU A 69 0.385 -3.994 -10.685 1.00 61.45 H new ATOM 0 HD22 LEU A 69 1.939 -4.858 -10.777 1.00 61.45 H new ATOM 0 HD23 LEU A 69 1.261 -4.415 -9.193 1.00 61.45 H new ATOM 992 N PRO A 70 5.559 -4.802 -7.355 1.00 72.22 N ATOM 993 CA PRO A 70 4.755 -6.064 -7.324 1.00 1.54 C ATOM 994 C PRO A 70 3.689 -6.083 -6.185 1.00 62.11 C ATOM 995 O PRO A 70 3.958 -5.573 -5.086 1.00 52.31 O ATOM 996 CB PRO A 70 5.832 -7.179 -7.111 1.00 0.22 C ATOM 997 CG PRO A 70 7.154 -6.513 -7.363 1.00 21.14 C ATOM 998 CD PRO A 70 6.962 -5.078 -6.946 1.00 61.24 C ATOM 0 HA PRO A 70 4.171 -6.192 -8.235 1.00 1.54 H new ATOM 0 HB2 PRO A 70 5.783 -7.584 -6.100 1.00 0.22 H new ATOM 0 HB3 PRO A 70 5.675 -8.012 -7.796 1.00 0.22 H new ATOM 0 HG2 PRO A 70 7.949 -6.987 -6.787 1.00 21.14 H new ATOM 0 HG3 PRO A 70 7.436 -6.583 -8.414 1.00 21.14 H new ATOM 0 HD2 PRO A 70 7.104 -4.946 -5.873 1.00 61.24 H new ATOM 0 HD3 PRO A 70 7.667 -4.414 -7.445 1.00 61.24 H new ATOM 1006 N PRO A 71 2.456 -6.638 -6.451 1.00 3.34 N ATOM 1007 CA PRO A 71 1.354 -6.705 -5.453 1.00 53.30 C ATOM 1008 C PRO A 71 1.735 -7.497 -4.191 1.00 3.14 C ATOM 1009 O PRO A 71 2.352 -8.570 -4.285 1.00 43.14 O ATOM 1010 CB PRO A 71 0.199 -7.399 -6.236 1.00 0.10 C ATOM 1011 CG PRO A 71 0.518 -7.167 -7.679 1.00 33.42 C ATOM 1012 CD PRO A 71 2.025 -7.222 -7.755 1.00 61.41 C ATOM 0 HA PRO A 71 1.088 -5.719 -5.073 1.00 53.30 H new ATOM 0 HB2 PRO A 71 0.151 -8.464 -6.008 1.00 0.10 H new ATOM 0 HB3 PRO A 71 -0.769 -6.973 -5.972 1.00 0.10 H new ATOM 0 HG2 PRO A 71 0.062 -7.928 -8.312 1.00 33.42 H new ATOM 0 HG3 PRO A 71 0.140 -6.202 -8.018 1.00 33.42 H new ATOM 0 HD2 PRO A 71 2.385 -8.244 -7.877 1.00 61.41 H new ATOM 0 HD3 PRO A 71 2.406 -6.647 -8.599 1.00 61.41 H new ATOM 1020 N LEU A 72 1.348 -6.969 -3.019 1.00 45.11 N ATOM 1021 CA LEU A 72 1.672 -7.564 -1.724 1.00 73.55 C ATOM 1022 C LEU A 72 0.684 -8.699 -1.417 1.00 41.41 C ATOM 1023 O LEU A 72 -0.387 -8.470 -0.843 1.00 22.50 O ATOM 1024 CB LEU A 72 1.654 -6.486 -0.597 1.00 22.30 C ATOM 1025 CG LEU A 72 2.594 -5.259 -0.802 1.00 21.42 C ATOM 1026 CD1 LEU A 72 2.499 -4.284 0.396 1.00 55.24 C ATOM 1027 CD2 LEU A 72 4.050 -5.698 -1.053 1.00 45.23 C ATOM 0 H LEU A 72 0.799 -6.112 -2.949 1.00 45.11 H new ATOM 0 HA LEU A 72 2.680 -7.977 -1.766 1.00 73.55 H new ATOM 0 HB2 LEU A 72 0.633 -6.121 -0.489 1.00 22.30 H new ATOM 0 HB3 LEU A 72 1.921 -6.969 0.343 1.00 22.30 H new ATOM 0 HG LEU A 72 2.258 -4.729 -1.693 1.00 21.42 H new ATOM 0 HD11 LEU A 72 3.164 -3.437 0.229 1.00 55.24 H new ATOM 0 HD12 LEU A 72 1.474 -3.927 0.494 1.00 55.24 H new ATOM 0 HD13 LEU A 72 2.792 -4.801 1.310 1.00 55.24 H new ATOM 0 HD21 LEU A 72 4.677 -4.817 -1.192 1.00 45.23 H new ATOM 0 HD22 LEU A 72 4.410 -6.269 -0.197 1.00 45.23 H new ATOM 0 HD23 LEU A 72 4.094 -6.319 -1.948 1.00 45.23 H new ATOM 1039 N THR A 73 1.026 -9.909 -1.877 1.00 64.30 N ATOM 1040 CA THR A 73 0.290 -11.137 -1.539 1.00 70.04 C ATOM 1041 C THR A 73 0.431 -11.408 -0.027 1.00 73.32 C ATOM 1042 O THR A 73 -0.527 -11.779 0.663 1.00 30.25 O ATOM 1043 CB THR A 73 0.825 -12.349 -2.369 1.00 33.24 C ATOM 1044 OG1 THR A 73 2.235 -12.521 -2.137 1.00 31.14 O ATOM 1045 CG2 THR A 73 0.583 -12.156 -3.878 1.00 23.12 C ATOM 0 H THR A 73 1.822 -10.066 -2.495 1.00 64.30 H new ATOM 0 HA THR A 73 -0.763 -11.006 -1.787 1.00 70.04 H new ATOM 0 HB THR A 73 0.280 -13.235 -2.043 1.00 33.24 H new ATOM 0 HG1 THR A 73 2.562 -13.283 -2.659 1.00 31.14 H new ATOM 0 HG21 THR A 73 0.968 -13.019 -4.422 1.00 23.12 H new ATOM 0 HG22 THR A 73 -0.486 -12.057 -4.065 1.00 23.12 H new ATOM 0 HG23 THR A 73 1.095 -11.255 -4.216 1.00 23.12 H new ATOM 1053 N SER A 74 1.663 -11.197 0.452 1.00 15.22 N ATOM 1054 CA SER A 74 1.984 -11.138 1.874 1.00 5.40 C ATOM 1055 C SER A 74 1.823 -9.684 2.344 1.00 4.30 C ATOM 1056 O SER A 74 2.526 -8.787 1.861 1.00 42.11 O ATOM 1057 CB SER A 74 3.426 -11.619 2.111 1.00 71.12 C ATOM 1058 OG SER A 74 3.668 -12.873 1.483 1.00 60.34 O ATOM 0 H SER A 74 2.474 -11.061 -0.151 1.00 15.22 H new ATOM 0 HA SER A 74 1.314 -11.787 2.437 1.00 5.40 H new ATOM 0 HB2 SER A 74 4.126 -10.877 1.726 1.00 71.12 H new ATOM 0 HB3 SER A 74 3.610 -11.706 3.182 1.00 71.12 H new ATOM 0 HG SER A 74 4.593 -13.150 1.651 1.00 60.34 H new ATOM 1064 N ILE A 75 0.866 -9.456 3.240 1.00 25.30 N ATOM 1065 CA ILE A 75 0.607 -8.133 3.823 1.00 65.33 C ATOM 1066 C ILE A 75 1.564 -7.922 5.020 1.00 72.13 C ATOM 1067 O ILE A 75 1.619 -8.788 5.891 1.00 52.34 O ATOM 1068 CB ILE A 75 -0.898 -8.006 4.291 1.00 61.12 C ATOM 1069 CG1 ILE A 75 -1.838 -8.431 3.114 1.00 41.04 C ATOM 1070 CG2 ILE A 75 -1.219 -6.567 4.792 1.00 20.21 C ATOM 1071 CD1 ILE A 75 -3.326 -8.324 3.380 1.00 13.24 C ATOM 0 H ILE A 75 0.242 -10.185 3.587 1.00 25.30 H new ATOM 0 HA ILE A 75 0.783 -7.366 3.069 1.00 65.33 H new ATOM 0 HB ILE A 75 -1.067 -8.672 5.137 1.00 61.12 H new ATOM 0 HG12 ILE A 75 -1.599 -7.818 2.245 1.00 41.04 H new ATOM 0 HG13 ILE A 75 -1.610 -9.463 2.848 1.00 41.04 H new ATOM 0 HG21 ILE A 75 -2.262 -6.515 5.106 1.00 20.21 H new ATOM 0 HG22 ILE A 75 -0.573 -6.323 5.636 1.00 20.21 H new ATOM 0 HG23 ILE A 75 -1.047 -5.854 3.986 1.00 20.21 H new ATOM 0 HD11 ILE A 75 -3.878 -8.644 2.496 1.00 13.24 H new ATOM 0 HD12 ILE A 75 -3.591 -8.961 4.224 1.00 13.24 H new ATOM 0 HD13 ILE A 75 -3.581 -7.290 3.612 1.00 13.24 H new ATOM 1083 N PRO A 76 2.379 -6.822 5.056 1.00 63.33 N ATOM 1084 CA PRO A 76 3.207 -6.479 6.241 1.00 13.53 C ATOM 1085 C PRO A 76 2.325 -6.060 7.447 1.00 22.43 C ATOM 1086 O PRO A 76 2.063 -4.869 7.685 1.00 10.41 O ATOM 1087 CB PRO A 76 4.129 -5.340 5.729 1.00 25.14 C ATOM 1088 CG PRO A 76 3.396 -4.743 4.573 1.00 54.43 C ATOM 1089 CD PRO A 76 2.584 -5.857 3.945 1.00 22.45 C ATOM 0 HA PRO A 76 3.786 -7.320 6.622 1.00 13.53 H new ATOM 0 HB2 PRO A 76 4.311 -4.599 6.507 1.00 25.14 H new ATOM 0 HB3 PRO A 76 5.101 -5.726 5.423 1.00 25.14 H new ATOM 0 HG2 PRO A 76 2.748 -3.932 4.904 1.00 54.43 H new ATOM 0 HG3 PRO A 76 4.094 -4.319 3.851 1.00 54.43 H new ATOM 0 HD2 PRO A 76 1.635 -5.489 3.556 1.00 22.45 H new ATOM 0 HD3 PRO A 76 3.114 -6.316 3.110 1.00 22.45 H new ATOM 1097 N LYS A 77 1.809 -7.093 8.139 1.00 61.13 N ATOM 1098 CA LYS A 77 0.982 -6.975 9.341 1.00 3.22 C ATOM 1099 C LYS A 77 1.791 -6.275 10.443 1.00 45.31 C ATOM 1100 O LYS A 77 2.831 -6.779 10.868 1.00 50.23 O ATOM 1101 CB LYS A 77 0.517 -8.412 9.774 1.00 43.31 C ATOM 1102 CG LYS A 77 -0.571 -8.507 10.888 1.00 63.30 C ATOM 1103 CD LYS A 77 -0.075 -8.259 12.334 1.00 22.15 C ATOM 1104 CE LYS A 77 1.000 -9.260 12.788 1.00 53.20 C ATOM 1105 NZ LYS A 77 1.495 -8.946 14.166 1.00 60.22 N ATOM 0 H LYS A 77 1.965 -8.062 7.862 1.00 61.13 H new ATOM 0 HA LYS A 77 0.094 -6.373 9.149 1.00 3.22 H new ATOM 0 HB2 LYS A 77 0.140 -8.925 8.889 1.00 43.31 H new ATOM 0 HB3 LYS A 77 1.395 -8.963 10.112 1.00 43.31 H new ATOM 0 HG2 LYS A 77 -1.357 -7.786 10.665 1.00 63.30 H new ATOM 0 HG3 LYS A 77 -1.024 -9.497 10.844 1.00 63.30 H new ATOM 0 HD2 LYS A 77 0.327 -7.248 12.405 1.00 22.15 H new ATOM 0 HD3 LYS A 77 -0.923 -8.313 13.016 1.00 22.15 H new ATOM 0 HE2 LYS A 77 0.590 -10.270 12.769 1.00 53.20 H new ATOM 0 HE3 LYS A 77 1.835 -9.242 12.087 1.00 53.20 H new ATOM 0 HZ1 LYS A 77 2.219 -9.640 14.441 1.00 60.22 H new ATOM 0 HZ2 LYS A 77 1.908 -7.992 14.177 1.00 60.22 H new ATOM 0 HZ3 LYS A 77 0.702 -8.988 14.838 1.00 60.22 H new ATOM 1119 N GLY A 78 1.297 -5.115 10.884 1.00 4.54 N ATOM 1120 CA GLY A 78 1.932 -4.345 11.954 1.00 65.05 C ATOM 1121 C GLY A 78 2.262 -2.934 11.525 1.00 21.22 C ATOM 1122 O GLY A 78 1.541 -1.981 11.861 1.00 53.23 O ATOM 0 H GLY A 78 0.450 -4.686 10.511 1.00 4.54 H new ATOM 0 HA2 GLY A 78 1.270 -4.314 12.819 1.00 65.05 H new ATOM 0 HA3 GLY A 78 2.845 -4.850 12.270 1.00 65.05 H new ATOM 1126 N GLU A 79 3.345 -2.799 10.753 1.00 43.01 N ATOM 1127 CA GLU A 79 3.865 -1.502 10.315 1.00 54.12 C ATOM 1128 C GLU A 79 4.328 -1.590 8.857 1.00 24.20 C ATOM 1129 O GLU A 79 4.953 -2.574 8.451 1.00 11.10 O ATOM 1130 CB GLU A 79 5.034 -1.044 11.242 1.00 44.53 C ATOM 1131 CG GLU A 79 6.214 -2.044 11.364 1.00 22.10 C ATOM 1132 CD GLU A 79 7.419 -1.485 12.137 1.00 52.43 C ATOM 1133 OE1 GLU A 79 7.346 -1.365 13.377 1.00 73.20 O ATOM 1134 OE2 GLU A 79 8.450 -1.165 11.508 1.00 23.24 O ATOM 0 H GLU A 79 3.888 -3.592 10.413 1.00 43.01 H new ATOM 0 HA GLU A 79 3.070 -0.760 10.382 1.00 54.12 H new ATOM 0 HB2 GLU A 79 5.420 -0.095 10.870 1.00 44.53 H new ATOM 0 HB3 GLU A 79 4.634 -0.857 12.238 1.00 44.53 H new ATOM 0 HG2 GLU A 79 5.863 -2.948 11.861 1.00 22.10 H new ATOM 0 HG3 GLU A 79 6.538 -2.334 10.364 1.00 22.10 H new ATOM 1141 N TRP A 80 3.985 -0.556 8.080 1.00 43.11 N ATOM 1142 CA TRP A 80 4.447 -0.389 6.709 1.00 72.03 C ATOM 1143 C TRP A 80 4.518 1.113 6.411 1.00 44.54 C ATOM 1144 O TRP A 80 3.678 1.893 6.888 1.00 62.12 O ATOM 1145 CB TRP A 80 3.490 -1.127 5.738 1.00 25.21 C ATOM 1146 CG TRP A 80 3.773 -0.910 4.264 1.00 13.12 C ATOM 1147 CD1 TRP A 80 4.625 -1.615 3.460 1.00 55.43 C ATOM 1148 CD2 TRP A 80 3.181 0.093 3.431 1.00 4.23 C ATOM 1149 NE1 TRP A 80 4.579 -1.120 2.183 1.00 60.02 N ATOM 1150 CE2 TRP A 80 3.706 -0.068 2.143 1.00 44.32 C ATOM 1151 CE3 TRP A 80 2.258 1.110 3.670 1.00 21.35 C ATOM 1152 CZ2 TRP A 80 3.327 0.743 1.082 1.00 70.45 C ATOM 1153 CZ3 TRP A 80 1.882 1.920 2.620 1.00 41.02 C ATOM 1154 CH2 TRP A 80 2.422 1.732 1.340 1.00 42.34 C ATOM 0 H TRP A 80 3.371 0.195 8.396 1.00 43.11 H new ATOM 0 HA TRP A 80 5.438 -0.823 6.574 1.00 72.03 H new ATOM 0 HB2 TRP A 80 3.539 -2.196 5.948 1.00 25.21 H new ATOM 0 HB3 TRP A 80 2.469 -0.807 5.947 1.00 25.21 H new ATOM 0 HD1 TRP A 80 5.243 -2.440 3.783 1.00 55.43 H new ATOM 0 HE1 TRP A 80 5.111 -1.479 1.390 1.00 60.02 H new ATOM 0 HE3 TRP A 80 1.846 1.260 4.657 1.00 21.35 H new ATOM 0 HZ2 TRP A 80 3.732 0.597 0.092 1.00 70.45 H new ATOM 0 HZ3 TRP A 80 1.163 2.709 2.785 1.00 41.02 H new ATOM 0 HH2 TRP A 80 2.114 2.386 0.538 1.00 42.34 H new ATOM 1165 N LEU A 81 5.519 1.499 5.617 1.00 14.13 N ATOM 1166 CA LEU A 81 5.756 2.896 5.230 1.00 71.43 C ATOM 1167 C LEU A 81 5.668 3.037 3.708 1.00 11.53 C ATOM 1168 O LEU A 81 6.159 2.174 2.967 1.00 32.32 O ATOM 1169 CB LEU A 81 7.128 3.364 5.759 1.00 13.11 C ATOM 1170 CG LEU A 81 7.286 3.421 7.313 1.00 54.10 C ATOM 1171 CD1 LEU A 81 8.708 3.869 7.709 1.00 22.32 C ATOM 1172 CD2 LEU A 81 6.211 4.333 7.958 1.00 11.41 C ATOM 0 H LEU A 81 6.195 0.847 5.220 1.00 14.13 H new ATOM 0 HA LEU A 81 4.989 3.531 5.673 1.00 71.43 H new ATOM 0 HB2 LEU A 81 7.894 2.698 5.361 1.00 13.11 H new ATOM 0 HB3 LEU A 81 7.329 4.357 5.358 1.00 13.11 H new ATOM 0 HG LEU A 81 7.134 2.413 7.698 1.00 54.10 H new ATOM 0 HD11 LEU A 81 8.790 3.900 8.795 1.00 22.32 H new ATOM 0 HD12 LEU A 81 9.436 3.163 7.310 1.00 22.32 H new ATOM 0 HD13 LEU A 81 8.904 4.861 7.302 1.00 22.32 H new ATOM 0 HD21 LEU A 81 6.350 4.350 9.039 1.00 11.41 H new ATOM 0 HD22 LEU A 81 6.308 5.344 7.564 1.00 11.41 H new ATOM 0 HD23 LEU A 81 5.219 3.946 7.726 1.00 11.41 H new ATOM 1184 N CYS A 82 5.017 4.121 3.265 1.00 5.04 N ATOM 1185 CA CYS A 82 4.836 4.462 1.849 1.00 3.40 C ATOM 1186 C CYS A 82 6.187 4.766 1.151 1.00 1.04 C ATOM 1187 O CYS A 82 7.166 5.097 1.830 1.00 33.02 O ATOM 1188 CB CYS A 82 3.889 5.682 1.760 1.00 33.14 C ATOM 1189 SG CYS A 82 4.449 7.133 2.706 1.00 10.42 S ATOM 0 H CYS A 82 4.592 4.800 3.896 1.00 5.04 H new ATOM 0 HA CYS A 82 4.402 3.608 1.330 1.00 3.40 H new ATOM 0 HB2 CYS A 82 3.778 5.966 0.713 1.00 33.14 H new ATOM 0 HB3 CYS A 82 2.902 5.388 2.117 1.00 33.14 H new ATOM 0 HG CYS A 82 4.743 6.773 3.920 1.00 10.42 H new ATOM 1194 N PRO A 83 6.269 4.629 -0.215 1.00 71.13 N ATOM 1195 CA PRO A 83 7.464 5.024 -1.018 1.00 72.44 C ATOM 1196 C PRO A 83 8.039 6.431 -0.677 1.00 32.43 C ATOM 1197 O PRO A 83 9.252 6.646 -0.780 1.00 52.34 O ATOM 1198 CB PRO A 83 6.917 4.969 -2.462 1.00 31.55 C ATOM 1199 CG PRO A 83 5.891 3.879 -2.426 1.00 52.43 C ATOM 1200 CD PRO A 83 5.220 4.012 -1.079 1.00 52.03 C ATOM 0 HA PRO A 83 8.315 4.371 -0.825 1.00 72.44 H new ATOM 0 HB2 PRO A 83 6.476 5.921 -2.757 1.00 31.55 H new ATOM 0 HB3 PRO A 83 7.708 4.748 -3.179 1.00 31.55 H new ATOM 0 HG2 PRO A 83 5.171 3.989 -3.237 1.00 52.43 H new ATOM 0 HG3 PRO A 83 6.354 2.899 -2.541 1.00 52.43 H new ATOM 0 HD2 PRO A 83 4.330 4.639 -1.136 1.00 52.03 H new ATOM 0 HD3 PRO A 83 4.903 3.043 -0.693 1.00 52.03 H new ATOM 1208 N ARG A 84 7.147 7.358 -0.258 1.00 31.40 N ATOM 1209 CA ARG A 84 7.516 8.721 0.204 1.00 35.13 C ATOM 1210 C ARG A 84 8.513 8.666 1.385 1.00 71.52 C ATOM 1211 O ARG A 84 9.499 9.407 1.417 1.00 74.14 O ATOM 1212 CB ARG A 84 6.223 9.479 0.634 1.00 54.31 C ATOM 1213 CG ARG A 84 6.404 10.970 1.004 1.00 74.34 C ATOM 1214 CD ARG A 84 6.794 11.838 -0.194 1.00 64.52 C ATOM 1215 NE ARG A 84 5.771 11.784 -1.247 1.00 3.41 N ATOM 1216 CZ ARG A 84 5.788 12.458 -2.403 1.00 31.13 C ATOM 1217 NH1 ARG A 84 6.785 13.286 -2.716 1.00 1.30 N ATOM 1218 NH2 ARG A 84 4.774 12.302 -3.242 1.00 23.54 N ATOM 0 H ARG A 84 6.143 7.182 -0.230 1.00 31.40 H new ATOM 0 HA ARG A 84 8.004 9.247 -0.617 1.00 35.13 H new ATOM 0 HB2 ARG A 84 5.499 9.412 -0.178 1.00 54.31 H new ATOM 0 HB3 ARG A 84 5.790 8.962 1.491 1.00 54.31 H new ATOM 0 HG2 ARG A 84 5.476 11.348 1.433 1.00 74.34 H new ATOM 0 HG3 ARG A 84 7.170 11.057 1.774 1.00 74.34 H new ATOM 0 HD2 ARG A 84 6.931 12.869 0.131 1.00 64.52 H new ATOM 0 HD3 ARG A 84 7.750 11.500 -0.595 1.00 64.52 H new ATOM 0 HE ARG A 84 4.971 11.174 -1.081 1.00 3.41 H new ATOM 0 HH11 ARG A 84 7.561 13.418 -2.067 1.00 1.30 H new ATOM 0 HH12 ARG A 84 6.772 13.787 -3.604 1.00 1.30 H new ATOM 0 HH21 ARG A 84 4.003 11.679 -3.000 1.00 23.54 H new ATOM 0 HH22 ARG A 84 4.764 12.805 -4.129 1.00 23.54 H new ATOM 1232 N CYS A 85 8.246 7.760 2.340 1.00 65.23 N ATOM 1233 CA CYS A 85 9.091 7.578 3.543 1.00 3.54 C ATOM 1234 C CYS A 85 10.452 6.974 3.182 1.00 72.33 C ATOM 1235 O CYS A 85 11.478 7.343 3.754 1.00 64.33 O ATOM 1236 CB CYS A 85 8.367 6.655 4.527 1.00 45.30 C ATOM 1237 SG CYS A 85 6.621 7.075 4.751 1.00 20.25 S ATOM 0 H CYS A 85 7.442 7.133 2.305 1.00 65.23 H new ATOM 0 HA CYS A 85 9.264 8.554 3.995 1.00 3.54 H new ATOM 0 HB2 CYS A 85 8.444 5.627 4.173 1.00 45.30 H new ATOM 0 HB3 CYS A 85 8.871 6.698 5.493 1.00 45.30 H new ATOM 0 HG CYS A 85 6.193 7.722 3.708 1.00 20.25 H new ATOM 1242 N VAL A 86 10.430 6.062 2.190 1.00 11.42 N ATOM 1243 CA VAL A 86 11.625 5.333 1.731 1.00 24.45 C ATOM 1244 C VAL A 86 12.667 6.314 1.136 1.00 12.10 C ATOM 1245 O VAL A 86 13.869 6.056 1.203 1.00 43.23 O ATOM 1246 CB VAL A 86 11.244 4.220 0.680 1.00 0.40 C ATOM 1247 CG1 VAL A 86 12.473 3.391 0.214 1.00 62.13 C ATOM 1248 CG2 VAL A 86 10.134 3.290 1.230 1.00 70.24 C ATOM 0 H VAL A 86 9.580 5.811 1.685 1.00 11.42 H new ATOM 0 HA VAL A 86 12.070 4.839 2.595 1.00 24.45 H new ATOM 0 HB VAL A 86 10.860 4.741 -0.197 1.00 0.40 H new ATOM 0 HG11 VAL A 86 12.153 2.640 -0.508 1.00 62.13 H new ATOM 0 HG12 VAL A 86 13.204 4.053 -0.251 1.00 62.13 H new ATOM 0 HG13 VAL A 86 12.926 2.897 1.074 1.00 62.13 H new ATOM 0 HG21 VAL A 86 9.891 2.533 0.485 1.00 70.24 H new ATOM 0 HG22 VAL A 86 10.485 2.804 2.140 1.00 70.24 H new ATOM 0 HG23 VAL A 86 9.244 3.878 1.453 1.00 70.24 H new ATOM 1258 N VAL A 87 12.182 7.454 0.591 1.00 63.31 N ATOM 1259 CA VAL A 87 13.043 8.566 0.116 1.00 42.32 C ATOM 1260 C VAL A 87 13.894 9.138 1.284 1.00 35.21 C ATOM 1261 O VAL A 87 15.067 9.465 1.104 1.00 10.45 O ATOM 1262 CB VAL A 87 12.179 9.720 -0.546 1.00 41.41 C ATOM 1263 CG1 VAL A 87 13.048 10.878 -1.091 1.00 31.41 C ATOM 1264 CG2 VAL A 87 11.249 9.163 -1.653 1.00 44.54 C ATOM 0 H VAL A 87 11.185 7.630 0.468 1.00 63.31 H new ATOM 0 HA VAL A 87 13.713 8.164 -0.644 1.00 42.32 H new ATOM 0 HB VAL A 87 11.559 10.134 0.249 1.00 41.41 H new ATOM 0 HG11 VAL A 87 12.405 11.639 -1.533 1.00 31.41 H new ATOM 0 HG12 VAL A 87 13.622 11.317 -0.275 1.00 31.41 H new ATOM 0 HG13 VAL A 87 13.730 10.495 -1.850 1.00 31.41 H new ATOM 0 HG21 VAL A 87 10.671 9.979 -2.087 1.00 44.54 H new ATOM 0 HG22 VAL A 87 11.850 8.691 -2.430 1.00 44.54 H new ATOM 0 HG23 VAL A 87 10.571 8.427 -1.222 1.00 44.54 H new