USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=16 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 52 SER OG : rot -151:sc= 1.03 USER MOD Set 1.2: A 65 THR OG1 : rot -78:sc= 0.37 USER MOD Set 2.1: A 41 CYS SG : rot 155:sc= 0.121! USER MOD Set 2.2: A 44 CYS SG : rot -73:sc= -4.33! USER MOD Set 2.3: A 53 MET CE :methyl 137:sc= -0.739 (180deg=-2.61!) USER MOD Set 2.4: A 64 HIS : no HD1:sc= -2.38 K(o=-13,f=-35!) USER MOD Set 2.5: A 67 CYS SG : rot -146:sc= -5.91! USER MOD Set 3.1: A 56 CYS SG : rot -162:sc= -2.71! USER MOD Set 3.2: A 59 CYS SG : rot 149:sc= -2.81! USER MOD Set 3.3: A 82 CYS SG : rot -44:sc= -4.77! USER MOD Set 3.4: A 85 CYS SG : rot 57:sc= -5.93! USER MOD Set 4.1: A 42 HIS : no HD1:sc= 0.711 K(o=1.5,f=-0.22) USER MOD Set 4.2: A 63 TYR OH : rot 44:sc= 0.823 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 45 ASN : amide:sc= -0.424 K(o=-0.42,f=-1.1) USER MOD Single : A 62 SER OG : rot 21:sc= 0.305 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 45:sc= 0.29 USER MOD Single : A 77 LYS NZ :NH3+ 150:sc= -0.337 (180deg=-1.78!) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -12.024 11.842 2.156 1.00 15.11 N ATOM 511 CA LYS A 38 -11.508 10.456 2.124 1.00 52.50 C ATOM 512 C LYS A 38 -10.043 10.547 1.696 1.00 63.22 C ATOM 513 O LYS A 38 -9.665 11.505 1.001 1.00 44.40 O ATOM 514 CB LYS A 38 -12.246 9.507 1.120 1.00 2.32 C ATOM 515 CG LYS A 38 -13.792 9.418 1.219 1.00 12.14 C ATOM 516 CD LYS A 38 -14.513 10.611 0.550 1.00 53.21 C ATOM 517 CE LYS A 38 -14.200 10.748 -0.950 1.00 62.12 C ATOM 518 NZ LYS A 38 -14.691 12.035 -1.508 1.00 14.33 N ATOM 0 HA LYS A 38 -11.660 10.026 3.114 1.00 52.50 H new ATOM 0 HB2 LYS A 38 -11.992 9.825 0.109 1.00 2.32 H new ATOM 0 HB3 LYS A 38 -11.843 8.503 1.249 1.00 2.32 H new ATOM 0 HG2 LYS A 38 -14.127 8.491 0.753 1.00 12.14 H new ATOM 0 HG3 LYS A 38 -14.081 9.369 2.269 1.00 12.14 H new ATOM 0 HD2 LYS A 38 -15.589 10.496 0.680 1.00 53.21 H new ATOM 0 HD3 LYS A 38 -14.227 11.531 1.059 1.00 53.21 H new ATOM 0 HE2 LYS A 38 -13.123 10.674 -1.104 1.00 62.12 H new ATOM 0 HE3 LYS A 38 -14.657 9.920 -1.492 1.00 62.12 H new ATOM 0 HZ1 LYS A 38 -14.459 12.085 -2.521 1.00 14.33 H new ATOM 0 HZ2 LYS A 38 -15.722 12.096 -1.386 1.00 14.33 H new ATOM 0 HZ3 LYS A 38 -14.236 12.826 -1.009 1.00 14.33 H new ATOM 532 N TYR A 39 -9.218 9.568 2.091 1.00 33.41 N ATOM 533 CA TYR A 39 -7.839 9.465 1.584 1.00 14.34 C ATOM 534 C TYR A 39 -7.858 8.955 0.131 1.00 1.22 C ATOM 535 O TYR A 39 -7.226 9.553 -0.755 1.00 14.22 O ATOM 536 CB TYR A 39 -6.973 8.543 2.482 1.00 23.24 C ATOM 537 CG TYR A 39 -6.841 9.006 3.943 1.00 21.31 C ATOM 538 CD1 TYR A 39 -6.661 10.359 4.264 1.00 75.24 C ATOM 539 CD2 TYR A 39 -6.888 8.092 4.997 1.00 1.34 C ATOM 540 CE1 TYR A 39 -6.534 10.767 5.577 1.00 13.11 C ATOM 541 CE2 TYR A 39 -6.758 8.499 6.307 1.00 43.43 C ATOM 542 CZ TYR A 39 -6.584 9.833 6.595 1.00 12.43 C ATOM 543 OH TYR A 39 -6.452 10.242 7.909 1.00 2.33 O ATOM 0 H TYR A 39 -9.477 8.839 2.756 1.00 33.41 H new ATOM 0 HA TYR A 39 -7.387 10.456 1.608 1.00 14.34 H new ATOM 0 HB2 TYR A 39 -7.402 7.541 2.470 1.00 23.24 H new ATOM 0 HB3 TYR A 39 -5.976 8.468 2.048 1.00 23.24 H new ATOM 0 HD1 TYR A 39 -6.621 11.093 3.473 1.00 75.24 H new ATOM 0 HD2 TYR A 39 -7.029 7.043 4.781 1.00 1.34 H new ATOM 0 HE1 TYR A 39 -6.396 11.813 5.808 1.00 13.11 H new ATOM 0 HE2 TYR A 39 -6.793 7.773 7.106 1.00 43.43 H new ATOM 0 HH TYR A 39 -6.511 9.464 8.501 1.00 2.33 H new ATOM 553 N ILE A 40 -8.648 7.871 -0.078 1.00 40.11 N ATOM 554 CA ILE A 40 -8.784 7.151 -1.365 1.00 44.34 C ATOM 555 C ILE A 40 -7.461 6.430 -1.765 1.00 44.42 C ATOM 556 O ILE A 40 -6.370 6.828 -1.352 1.00 42.42 O ATOM 557 CB ILE A 40 -9.341 8.115 -2.505 1.00 74.43 C ATOM 558 CG1 ILE A 40 -10.861 8.408 -2.278 1.00 14.31 C ATOM 559 CG2 ILE A 40 -9.088 7.584 -3.927 1.00 11.33 C ATOM 560 CD1 ILE A 40 -11.506 9.335 -3.306 1.00 24.45 C ATOM 0 H ILE A 40 -9.220 7.466 0.663 1.00 40.11 H new ATOM 0 HA ILE A 40 -9.525 6.362 -1.236 1.00 44.34 H new ATOM 0 HB ILE A 40 -8.782 9.047 -2.427 1.00 74.43 H new ATOM 0 HG12 ILE A 40 -11.401 7.461 -2.277 1.00 14.31 H new ATOM 0 HG13 ILE A 40 -10.986 8.847 -1.288 1.00 14.31 H new ATOM 0 HG21 ILE A 40 -9.492 8.287 -4.655 1.00 11.33 H new ATOM 0 HG22 ILE A 40 -8.016 7.471 -4.088 1.00 11.33 H new ATOM 0 HG23 ILE A 40 -9.577 6.617 -4.047 1.00 11.33 H new ATOM 0 HD11 ILE A 40 -12.559 9.475 -3.060 1.00 24.45 H new ATOM 0 HD12 ILE A 40 -10.999 10.300 -3.294 1.00 24.45 H new ATOM 0 HD13 ILE A 40 -11.421 8.893 -4.299 1.00 24.45 H new ATOM 572 N CYS A 41 -7.575 5.335 -2.537 1.00 15.53 N ATOM 573 CA CYS A 41 -6.416 4.632 -3.075 1.00 53.24 C ATOM 574 C CYS A 41 -5.869 5.420 -4.277 1.00 24.44 C ATOM 575 O CYS A 41 -6.527 5.505 -5.324 1.00 45.43 O ATOM 576 CB CYS A 41 -6.802 3.205 -3.460 1.00 14.35 C ATOM 577 SG CYS A 41 -5.469 2.215 -4.212 1.00 42.13 S ATOM 0 H CYS A 41 -8.470 4.921 -2.799 1.00 15.53 H new ATOM 0 HA CYS A 41 -5.632 4.564 -2.321 1.00 53.24 H new ATOM 0 HB2 CYS A 41 -7.157 2.689 -2.568 1.00 14.35 H new ATOM 0 HB3 CYS A 41 -7.638 3.248 -4.158 1.00 14.35 H new ATOM 0 HG CYS A 41 -5.701 0.952 -4.011 1.00 42.13 H new ATOM 582 N HIS A 42 -4.676 6.012 -4.084 1.00 23.04 N ATOM 583 CA HIS A 42 -4.034 6.964 -5.022 1.00 32.43 C ATOM 584 C HIS A 42 -3.791 6.374 -6.429 1.00 41.52 C ATOM 585 O HIS A 42 -3.583 7.117 -7.388 1.00 13.13 O ATOM 586 CB HIS A 42 -2.701 7.423 -4.390 1.00 13.13 C ATOM 587 CG HIS A 42 -2.059 8.646 -4.985 1.00 74.44 C ATOM 588 ND1 HIS A 42 -0.722 8.708 -5.302 1.00 0.01 N ATOM 589 CD2 HIS A 42 -2.562 9.875 -5.251 1.00 11.11 C ATOM 590 CE1 HIS A 42 -0.430 9.916 -5.726 1.00 43.43 C ATOM 591 NE2 HIS A 42 -1.528 10.642 -5.706 1.00 64.42 N ATOM 0 H HIS A 42 -4.113 5.840 -3.251 1.00 23.04 H new ATOM 0 HA HIS A 42 -4.712 7.804 -5.173 1.00 32.43 H new ATOM 0 HB2 HIS A 42 -2.873 7.610 -3.330 1.00 13.13 H new ATOM 0 HB3 HIS A 42 -1.991 6.599 -4.457 1.00 13.13 H new ATOM 0 HD2 HIS A 42 -3.588 10.189 -5.127 1.00 11.11 H new ATOM 0 HE1 HIS A 42 0.546 10.256 -6.038 1.00 43.43 H new ATOM 0 HE2 HIS A 42 -1.596 11.621 -5.986 1.00 64.42 H new ATOM 600 N ILE A 43 -3.846 5.032 -6.539 1.00 23.41 N ATOM 601 CA ILE A 43 -3.537 4.310 -7.784 1.00 44.35 C ATOM 602 C ILE A 43 -4.832 3.884 -8.518 1.00 45.50 C ATOM 603 O ILE A 43 -4.912 3.994 -9.747 1.00 30.44 O ATOM 604 CB ILE A 43 -2.613 3.057 -7.491 1.00 21.14 C ATOM 605 CG1 ILE A 43 -1.292 3.523 -6.801 1.00 35.13 C ATOM 606 CG2 ILE A 43 -2.316 2.253 -8.785 1.00 15.23 C ATOM 607 CD1 ILE A 43 -0.319 2.413 -6.463 1.00 2.33 C ATOM 0 H ILE A 43 -4.106 4.420 -5.766 1.00 23.41 H new ATOM 0 HA ILE A 43 -2.991 4.988 -8.440 1.00 44.35 H new ATOM 0 HB ILE A 43 -3.145 2.387 -6.815 1.00 21.14 H new ATOM 0 HG12 ILE A 43 -0.791 4.238 -7.454 1.00 35.13 H new ATOM 0 HG13 ILE A 43 -1.547 4.054 -5.884 1.00 35.13 H new ATOM 0 HG21 ILE A 43 -1.680 1.401 -8.546 1.00 15.23 H new ATOM 0 HG22 ILE A 43 -3.252 1.897 -9.215 1.00 15.23 H new ATOM 0 HG23 ILE A 43 -1.807 2.895 -9.504 1.00 15.23 H new ATOM 0 HD11 ILE A 43 0.566 2.837 -5.988 1.00 2.33 H new ATOM 0 HD12 ILE A 43 -0.794 1.708 -5.781 1.00 2.33 H new ATOM 0 HD13 ILE A 43 -0.027 1.894 -7.376 1.00 2.33 H new ATOM 619 N CYS A 44 -5.863 3.435 -7.773 1.00 33.43 N ATOM 620 CA CYS A 44 -7.076 2.832 -8.391 1.00 11.42 C ATOM 621 C CYS A 44 -8.291 3.790 -8.354 1.00 62.32 C ATOM 622 O CYS A 44 -9.388 3.406 -8.791 1.00 54.03 O ATOM 623 CB CYS A 44 -7.394 1.478 -7.709 1.00 24.14 C ATOM 624 SG CYS A 44 -7.844 1.609 -5.953 1.00 55.14 S ATOM 0 H CYS A 44 -5.887 3.475 -6.754 1.00 33.43 H new ATOM 0 HA CYS A 44 -6.865 2.652 -9.445 1.00 11.42 H new ATOM 0 HB2 CYS A 44 -8.212 0.998 -8.246 1.00 24.14 H new ATOM 0 HB3 CYS A 44 -6.526 0.826 -7.801 1.00 24.14 H new ATOM 0 HG CYS A 44 -6.781 1.870 -5.251 1.00 55.14 H new ATOM 629 N ASN A 45 -8.080 5.025 -7.829 1.00 45.54 N ATOM 630 CA ASN A 45 -9.056 6.161 -7.881 1.00 33.25 C ATOM 631 C ASN A 45 -10.231 6.020 -6.883 1.00 25.23 C ATOM 632 O ASN A 45 -10.866 7.020 -6.531 1.00 10.45 O ATOM 633 CB ASN A 45 -9.578 6.415 -9.338 1.00 60.53 C ATOM 634 CG ASN A 45 -10.486 7.645 -9.517 1.00 72.34 C ATOM 635 OD1 ASN A 45 -11.390 7.643 -10.352 1.00 52.13 O ATOM 636 ND2 ASN A 45 -10.253 8.713 -8.765 1.00 65.04 N ATOM 0 H ASN A 45 -7.214 5.270 -7.348 1.00 45.54 H new ATOM 0 HA ASN A 45 -8.493 7.039 -7.562 1.00 33.25 H new ATOM 0 HB2 ASN A 45 -8.718 6.522 -9.999 1.00 60.53 H new ATOM 0 HB3 ASN A 45 -10.125 5.532 -9.667 1.00 60.53 H new ATOM 0 HD21 ASN A 45 -10.827 9.549 -8.874 1.00 65.04 H new ATOM 0 HD22 ASN A 45 -9.500 8.698 -8.077 1.00 65.04 H new ATOM 643 N ARG A 46 -10.532 4.792 -6.417 1.00 74.40 N ATOM 644 CA ARG A 46 -11.613 4.548 -5.428 1.00 43.31 C ATOM 645 C ARG A 46 -11.031 4.034 -4.100 1.00 61.22 C ATOM 646 O ARG A 46 -10.008 3.331 -4.081 1.00 72.53 O ATOM 647 CB ARG A 46 -12.673 3.545 -5.994 1.00 71.52 C ATOM 648 CG ARG A 46 -13.902 4.196 -6.670 1.00 61.54 C ATOM 649 CD ARG A 46 -13.578 5.017 -7.931 1.00 25.13 C ATOM 650 NE ARG A 46 -14.791 5.673 -8.447 1.00 72.34 N ATOM 651 CZ ARG A 46 -14.918 6.272 -9.635 1.00 10.11 C ATOM 652 NH1 ARG A 46 -13.903 6.332 -10.497 1.00 40.21 N ATOM 653 NH2 ARG A 46 -16.081 6.818 -9.954 1.00 3.35 N ATOM 0 H ARG A 46 -10.042 3.946 -6.708 1.00 74.40 H new ATOM 0 HA ARG A 46 -12.115 5.496 -5.236 1.00 43.31 H new ATOM 0 HB2 ARG A 46 -12.183 2.894 -6.718 1.00 71.52 H new ATOM 0 HB3 ARG A 46 -13.021 2.911 -5.179 1.00 71.52 H new ATOM 0 HG2 ARG A 46 -14.612 3.413 -6.935 1.00 61.54 H new ATOM 0 HG3 ARG A 46 -14.397 4.844 -5.947 1.00 61.54 H new ATOM 0 HD2 ARG A 46 -12.823 5.768 -7.699 1.00 25.13 H new ATOM 0 HD3 ARG A 46 -13.156 4.366 -8.697 1.00 25.13 H new ATOM 0 HE ARG A 46 -15.611 5.670 -7.841 1.00 72.34 H new ATOM 0 HH11 ARG A 46 -13.004 5.915 -10.256 1.00 40.21 H new ATOM 0 HH12 ARG A 46 -14.025 6.795 -11.398 1.00 40.21 H new ATOM 0 HH21 ARG A 46 -16.861 6.777 -9.298 1.00 3.35 H new ATOM 0 HH22 ARG A 46 -16.197 7.280 -10.856 1.00 3.35 H new ATOM 667 N GLY A 47 -11.712 4.392 -2.998 1.00 40.52 N ATOM 668 CA GLY A 47 -11.392 3.896 -1.660 1.00 61.14 C ATOM 669 C GLY A 47 -12.316 2.747 -1.263 1.00 21.53 C ATOM 670 O GLY A 47 -12.876 2.733 -0.162 1.00 22.11 O ATOM 0 H GLY A 47 -12.502 5.037 -3.017 1.00 40.52 H new ATOM 0 HA2 GLY A 47 -10.356 3.559 -1.632 1.00 61.14 H new ATOM 0 HA3 GLY A 47 -11.484 4.707 -0.937 1.00 61.14 H new ATOM 674 N ASP A 48 -12.478 1.785 -2.194 1.00 2.35 N ATOM 675 CA ASP A 48 -13.250 0.542 -1.984 1.00 72.30 C ATOM 676 C ASP A 48 -12.281 -0.571 -1.554 1.00 44.43 C ATOM 677 O ASP A 48 -11.084 -0.468 -1.824 1.00 13.24 O ATOM 678 CB ASP A 48 -13.995 0.136 -3.290 1.00 53.40 C ATOM 679 CG ASP A 48 -13.057 -0.326 -4.429 1.00 50.33 C ATOM 680 OD1 ASP A 48 -12.242 0.493 -4.906 1.00 11.51 O ATOM 681 OD2 ASP A 48 -13.128 -1.503 -4.858 1.00 42.54 O ATOM 0 H ASP A 48 -12.070 1.850 -3.127 1.00 2.35 H new ATOM 0 HA ASP A 48 -13.998 0.702 -1.207 1.00 72.30 H new ATOM 0 HB2 ASP A 48 -14.696 -0.667 -3.062 1.00 53.40 H new ATOM 0 HB3 ASP A 48 -14.584 0.984 -3.639 1.00 53.40 H new ATOM 686 N VAL A 49 -12.815 -1.643 -0.928 1.00 3.25 N ATOM 687 CA VAL A 49 -12.006 -2.747 -0.346 1.00 32.05 C ATOM 688 C VAL A 49 -11.031 -2.152 0.708 1.00 74.32 C ATOM 689 O VAL A 49 -9.803 -2.293 0.634 1.00 42.11 O ATOM 690 CB VAL A 49 -11.248 -3.605 -1.444 1.00 64.32 C ATOM 691 CG1 VAL A 49 -10.658 -4.900 -0.852 1.00 73.54 C ATOM 692 CG2 VAL A 49 -12.156 -3.929 -2.650 1.00 31.33 C ATOM 0 H VAL A 49 -13.820 -1.771 -0.810 1.00 3.25 H new ATOM 0 HA VAL A 49 -12.681 -3.450 0.142 1.00 32.05 H new ATOM 0 HB VAL A 49 -10.422 -2.990 -1.801 1.00 64.32 H new ATOM 0 HG11 VAL A 49 -10.147 -5.459 -1.636 1.00 73.54 H new ATOM 0 HG12 VAL A 49 -9.948 -4.649 -0.064 1.00 73.54 H new ATOM 0 HG13 VAL A 49 -11.461 -5.509 -0.437 1.00 73.54 H new ATOM 0 HG21 VAL A 49 -11.598 -4.518 -3.378 1.00 31.33 H new ATOM 0 HG22 VAL A 49 -13.022 -4.498 -2.311 1.00 31.33 H new ATOM 0 HG23 VAL A 49 -12.490 -3.001 -3.114 1.00 31.33 H new ATOM 702 N GLU A 50 -11.636 -1.447 1.675 1.00 1.43 N ATOM 703 CA GLU A 50 -10.930 -0.660 2.707 1.00 40.32 C ATOM 704 C GLU A 50 -10.061 -1.529 3.633 1.00 24.15 C ATOM 705 O GLU A 50 -9.103 -1.040 4.238 1.00 72.34 O ATOM 706 CB GLU A 50 -11.974 0.145 3.524 1.00 31.54 C ATOM 707 CG GLU A 50 -12.780 1.149 2.667 1.00 22.52 C ATOM 708 CD GLU A 50 -13.990 1.762 3.393 1.00 64.35 C ATOM 709 OE1 GLU A 50 -13.794 2.665 4.239 1.00 62.12 O ATOM 710 OE2 GLU A 50 -15.141 1.349 3.116 1.00 31.13 O ATOM 0 H GLU A 50 -12.651 -1.405 1.767 1.00 1.43 H new ATOM 0 HA GLU A 50 -10.242 0.019 2.202 1.00 40.32 H new ATOM 0 HB2 GLU A 50 -12.664 -0.550 4.003 1.00 31.54 H new ATOM 0 HB3 GLU A 50 -11.463 0.686 4.320 1.00 31.54 H new ATOM 0 HG2 GLU A 50 -12.116 1.952 2.347 1.00 22.52 H new ATOM 0 HG3 GLU A 50 -13.128 0.644 1.766 1.00 22.52 H new ATOM 717 N GLU A 51 -10.408 -2.820 3.733 1.00 65.50 N ATOM 718 CA GLU A 51 -9.671 -3.792 4.555 1.00 20.34 C ATOM 719 C GLU A 51 -8.308 -4.168 3.926 1.00 75.43 C ATOM 720 O GLU A 51 -7.408 -4.639 4.631 1.00 20.54 O ATOM 721 CB GLU A 51 -10.553 -5.048 4.761 1.00 11.43 C ATOM 722 CG GLU A 51 -11.885 -4.772 5.493 1.00 34.21 C ATOM 723 CD GLU A 51 -12.787 -6.014 5.583 1.00 5.03 C ATOM 724 OE1 GLU A 51 -12.487 -6.913 6.395 1.00 23.14 O ATOM 725 OE2 GLU A 51 -13.786 -6.106 4.835 1.00 64.44 O ATOM 0 H GLU A 51 -11.209 -3.221 3.245 1.00 65.50 H new ATOM 0 HA GLU A 51 -9.451 -3.336 5.520 1.00 20.34 H new ATOM 0 HB2 GLU A 51 -10.770 -5.489 3.788 1.00 11.43 H new ATOM 0 HB3 GLU A 51 -9.986 -5.787 5.327 1.00 11.43 H new ATOM 0 HG2 GLU A 51 -11.673 -4.410 6.499 1.00 34.21 H new ATOM 0 HG3 GLU A 51 -12.421 -3.977 4.974 1.00 34.21 H new ATOM 732 N SER A 52 -8.159 -3.960 2.608 1.00 64.43 N ATOM 733 CA SER A 52 -6.929 -4.325 1.875 1.00 74.32 C ATOM 734 C SER A 52 -5.975 -3.124 1.715 1.00 70.54 C ATOM 735 O SER A 52 -4.851 -3.292 1.213 1.00 65.03 O ATOM 736 CB SER A 52 -7.293 -4.914 0.495 1.00 64.13 C ATOM 737 OG SER A 52 -6.148 -5.395 -0.198 1.00 62.31 O ATOM 0 H SER A 52 -8.879 -3.538 2.022 1.00 64.43 H new ATOM 0 HA SER A 52 -6.403 -5.079 2.461 1.00 74.32 H new ATOM 0 HB2 SER A 52 -8.006 -5.728 0.625 1.00 64.13 H new ATOM 0 HB3 SER A 52 -7.786 -4.150 -0.106 1.00 64.13 H new ATOM 0 HG SER A 52 -6.297 -5.325 -1.164 1.00 62.31 H new ATOM 743 N MET A 53 -6.398 -1.903 2.138 1.00 34.20 N ATOM 744 CA MET A 53 -5.544 -0.705 2.000 1.00 13.01 C ATOM 745 C MET A 53 -4.654 -0.555 3.242 1.00 50.34 C ATOM 746 O MET A 53 -5.124 -0.624 4.384 1.00 61.22 O ATOM 747 CB MET A 53 -6.346 0.607 1.717 1.00 44.33 C ATOM 748 CG MET A 53 -7.272 1.100 2.830 1.00 54.41 C ATOM 749 SD MET A 53 -8.113 2.645 2.406 1.00 11.11 S ATOM 750 CE MET A 53 -9.033 2.205 0.929 1.00 1.00 C ATOM 0 H MET A 53 -7.307 -1.729 2.568 1.00 34.20 H new ATOM 0 HA MET A 53 -4.920 -0.859 1.120 1.00 13.01 H new ATOM 0 HB2 MET A 53 -5.633 1.400 1.492 1.00 44.33 H new ATOM 0 HB3 MET A 53 -6.945 0.453 0.819 1.00 44.33 H new ATOM 0 HG2 MET A 53 -8.016 0.333 3.044 1.00 54.41 H new ATOM 0 HG3 MET A 53 -6.692 1.245 3.742 1.00 54.41 H new ATOM 0 HE1 MET A 53 -10.036 2.627 0.986 1.00 1.00 H new ATOM 0 HE2 MET A 53 -8.522 2.600 0.051 1.00 1.00 H new ATOM 0 HE3 MET A 53 -9.100 1.120 0.852 1.00 1.00 H new ATOM 760 N LEU A 54 -3.359 -0.407 2.981 1.00 55.15 N ATOM 761 CA LEU A 54 -2.342 -0.147 3.994 1.00 21.23 C ATOM 762 C LEU A 54 -2.068 1.369 4.022 1.00 75.04 C ATOM 763 O LEU A 54 -1.889 1.991 2.969 1.00 73.43 O ATOM 764 CB LEU A 54 -1.060 -0.957 3.660 1.00 52.02 C ATOM 765 CG LEU A 54 -1.219 -2.512 3.651 1.00 10.21 C ATOM 766 CD1 LEU A 54 0.046 -3.202 3.111 1.00 72.25 C ATOM 767 CD2 LEU A 54 -1.575 -3.049 5.049 1.00 11.34 C ATOM 0 H LEU A 54 -2.979 -0.466 2.036 1.00 55.15 H new ATOM 0 HA LEU A 54 -2.681 -0.462 4.981 1.00 21.23 H new ATOM 0 HB2 LEU A 54 -0.699 -0.642 2.681 1.00 52.02 H new ATOM 0 HB3 LEU A 54 -0.288 -0.694 4.384 1.00 52.02 H new ATOM 0 HG LEU A 54 -2.045 -2.748 2.980 1.00 10.21 H new ATOM 0 HD11 LEU A 54 -0.098 -4.282 3.118 1.00 72.25 H new ATOM 0 HD12 LEU A 54 0.235 -2.868 2.091 1.00 72.25 H new ATOM 0 HD13 LEU A 54 0.898 -2.945 3.741 1.00 72.25 H new ATOM 0 HD21 LEU A 54 -1.678 -4.133 5.007 1.00 11.34 H new ATOM 0 HD22 LEU A 54 -0.784 -2.787 5.752 1.00 11.34 H new ATOM 0 HD23 LEU A 54 -2.515 -2.608 5.380 1.00 11.34 H new ATOM 779 N LEU A 55 -2.055 1.953 5.227 1.00 74.43 N ATOM 780 CA LEU A 55 -1.910 3.406 5.431 1.00 4.35 C ATOM 781 C LEU A 55 -0.441 3.680 5.827 1.00 21.54 C ATOM 782 O LEU A 55 0.100 2.993 6.703 1.00 23.01 O ATOM 783 CB LEU A 55 -2.915 3.869 6.555 1.00 51.15 C ATOM 784 CG LEU A 55 -3.409 5.367 6.553 1.00 63.33 C ATOM 785 CD1 LEU A 55 -2.268 6.385 6.693 1.00 55.32 C ATOM 786 CD2 LEU A 55 -4.253 5.661 5.302 1.00 65.01 C ATOM 0 H LEU A 55 -2.145 1.429 6.097 1.00 74.43 H new ATOM 0 HA LEU A 55 -2.144 3.967 4.526 1.00 4.35 H new ATOM 0 HB2 LEU A 55 -3.796 3.230 6.496 1.00 51.15 H new ATOM 0 HB3 LEU A 55 -2.445 3.676 7.519 1.00 51.15 H new ATOM 0 HG LEU A 55 -4.032 5.484 7.439 1.00 63.33 H new ATOM 0 HD11 LEU A 55 -2.678 7.395 6.684 1.00 55.32 H new ATOM 0 HD12 LEU A 55 -1.742 6.215 7.632 1.00 55.32 H new ATOM 0 HD13 LEU A 55 -1.573 6.269 5.862 1.00 55.32 H new ATOM 0 HD21 LEU A 55 -4.583 6.700 5.322 1.00 65.01 H new ATOM 0 HD22 LEU A 55 -3.652 5.488 4.409 1.00 65.01 H new ATOM 0 HD23 LEU A 55 -5.123 5.004 5.287 1.00 65.01 H new ATOM 798 N CYS A 56 0.190 4.666 5.166 1.00 33.01 N ATOM 799 CA CYS A 56 1.561 5.084 5.476 1.00 42.53 C ATOM 800 C CYS A 56 1.564 6.008 6.708 1.00 32.53 C ATOM 801 O CYS A 56 0.972 7.088 6.663 1.00 10.24 O ATOM 802 CB CYS A 56 2.185 5.803 4.276 1.00 15.33 C ATOM 803 SG CYS A 56 3.859 6.475 4.608 1.00 74.54 S ATOM 0 H CYS A 56 -0.238 5.192 4.404 1.00 33.01 H new ATOM 0 HA CYS A 56 2.155 4.197 5.696 1.00 42.53 H new ATOM 0 HB2 CYS A 56 2.241 5.109 3.437 1.00 15.33 H new ATOM 0 HB3 CYS A 56 1.529 6.619 3.971 1.00 15.33 H new ATOM 0 HG CYS A 56 4.155 7.366 3.709 1.00 74.54 H new ATOM 808 N ASP A 57 2.234 5.560 7.790 1.00 44.20 N ATOM 809 CA ASP A 57 2.322 6.293 9.076 1.00 64.22 C ATOM 810 C ASP A 57 3.033 7.645 8.897 1.00 54.22 C ATOM 811 O ASP A 57 2.674 8.634 9.537 1.00 70.40 O ATOM 812 CB ASP A 57 3.074 5.434 10.137 1.00 72.53 C ATOM 813 CG ASP A 57 2.435 4.048 10.379 1.00 51.45 C ATOM 814 OD1 ASP A 57 2.438 3.214 9.445 1.00 24.44 O ATOM 815 OD2 ASP A 57 1.955 3.770 11.503 1.00 71.03 O ATOM 0 H ASP A 57 2.735 4.671 7.798 1.00 44.20 H new ATOM 0 HA ASP A 57 1.307 6.484 9.423 1.00 64.22 H new ATOM 0 HB2 ASP A 57 4.106 5.297 9.815 1.00 72.53 H new ATOM 0 HB3 ASP A 57 3.103 5.980 11.080 1.00 72.53 H new ATOM 820 N GLY A 58 4.053 7.659 8.007 1.00 61.41 N ATOM 821 CA GLY A 58 4.799 8.878 7.670 1.00 30.41 C ATOM 822 C GLY A 58 4.256 9.613 6.441 1.00 11.34 C ATOM 823 O GLY A 58 5.007 10.309 5.760 1.00 4.23 O ATOM 0 H GLY A 58 4.374 6.828 7.510 1.00 61.41 H new ATOM 0 HA2 GLY A 58 4.778 9.554 8.525 1.00 30.41 H new ATOM 0 HA3 GLY A 58 5.843 8.618 7.495 1.00 30.41 H new ATOM 827 N CYS A 59 2.956 9.416 6.143 1.00 1.33 N ATOM 828 CA CYS A 59 2.212 10.140 5.091 1.00 73.44 C ATOM 829 C CYS A 59 0.728 10.221 5.512 1.00 41.43 C ATOM 830 O CYS A 59 0.383 9.924 6.672 1.00 61.34 O ATOM 831 CB CYS A 59 2.375 9.449 3.708 1.00 30.34 C ATOM 832 SG CYS A 59 4.091 9.438 3.080 1.00 31.03 S ATOM 0 H CYS A 59 2.381 8.734 6.638 1.00 1.33 H new ATOM 0 HA CYS A 59 2.615 11.147 4.983 1.00 73.44 H new ATOM 0 HB2 CYS A 59 2.020 8.421 3.783 1.00 30.34 H new ATOM 0 HB3 CYS A 59 1.737 9.955 2.983 1.00 30.34 H new ATOM 0 HG CYS A 59 4.282 8.375 2.357 1.00 31.03 H new ATOM 837 N ASP A 60 -0.141 10.649 4.583 1.00 72.15 N ATOM 838 CA ASP A 60 -1.602 10.755 4.810 1.00 25.43 C ATOM 839 C ASP A 60 -2.357 9.786 3.874 1.00 41.04 C ATOM 840 O ASP A 60 -3.572 9.629 3.982 1.00 62.44 O ATOM 841 CB ASP A 60 -2.082 12.221 4.556 1.00 52.31 C ATOM 842 CG ASP A 60 -1.328 13.277 5.394 1.00 2.42 C ATOM 843 OD1 ASP A 60 -1.758 13.576 6.533 1.00 34.52 O ATOM 844 OD2 ASP A 60 -0.294 13.816 4.915 1.00 63.03 O ATOM 0 H ASP A 60 0.145 10.934 3.647 1.00 72.15 H new ATOM 0 HA ASP A 60 -1.815 10.487 5.845 1.00 25.43 H new ATOM 0 HB2 ASP A 60 -1.960 12.455 3.498 1.00 52.31 H new ATOM 0 HB3 ASP A 60 -3.147 12.288 4.777 1.00 52.31 H new ATOM 849 N ASP A 61 -1.606 9.106 2.982 1.00 42.33 N ATOM 850 CA ASP A 61 -2.177 8.377 1.824 1.00 51.33 C ATOM 851 C ASP A 61 -2.456 6.888 2.168 1.00 35.14 C ATOM 852 O ASP A 61 -1.797 6.308 3.042 1.00 42.31 O ATOM 853 CB ASP A 61 -1.193 8.470 0.608 1.00 74.25 C ATOM 854 CG ASP A 61 -1.894 8.386 -0.766 1.00 11.33 C ATOM 855 OD1 ASP A 61 -2.467 7.327 -1.091 1.00 34.42 O ATOM 856 OD2 ASP A 61 -1.870 9.387 -1.533 1.00 51.51 O ATOM 0 H ASP A 61 -0.590 9.045 3.042 1.00 42.33 H new ATOM 0 HA ASP A 61 -3.128 8.842 1.566 1.00 51.33 H new ATOM 0 HB2 ASP A 61 -0.643 9.409 0.668 1.00 74.25 H new ATOM 0 HB3 ASP A 61 -0.461 7.666 0.682 1.00 74.25 H new ATOM 861 N SER A 62 -3.419 6.287 1.436 1.00 53.33 N ATOM 862 CA SER A 62 -3.782 4.858 1.535 1.00 21.23 C ATOM 863 C SER A 62 -3.527 4.155 0.185 1.00 55.54 C ATOM 864 O SER A 62 -3.989 4.621 -0.862 1.00 42.30 O ATOM 865 CB SER A 62 -5.267 4.716 1.953 1.00 15.04 C ATOM 866 OG SER A 62 -6.140 5.428 1.090 1.00 61.23 O ATOM 0 H SER A 62 -3.976 6.792 0.747 1.00 53.33 H new ATOM 0 HA SER A 62 -3.162 4.383 2.295 1.00 21.23 H new ATOM 0 HB2 SER A 62 -5.542 3.661 1.955 1.00 15.04 H new ATOM 0 HB3 SER A 62 -5.391 5.080 2.973 1.00 15.04 H new ATOM 0 HG SER A 62 -5.693 5.589 0.233 1.00 61.23 H new ATOM 872 N TYR A 63 -2.784 3.042 0.220 1.00 75.42 N ATOM 873 CA TYR A 63 -2.478 2.219 -0.965 1.00 71.12 C ATOM 874 C TYR A 63 -2.880 0.762 -0.696 1.00 22.35 C ATOM 875 O TYR A 63 -2.430 0.178 0.295 1.00 41.23 O ATOM 876 CB TYR A 63 -0.958 2.290 -1.292 1.00 22.31 C ATOM 877 CG TYR A 63 -0.445 3.661 -1.783 1.00 25.11 C ATOM 878 CD1 TYR A 63 -0.458 3.975 -3.139 1.00 62.41 C ATOM 879 CD2 TYR A 63 0.054 4.631 -0.898 1.00 11.54 C ATOM 880 CE1 TYR A 63 0.009 5.189 -3.600 1.00 61.14 C ATOM 881 CE2 TYR A 63 0.524 5.849 -1.359 1.00 3.23 C ATOM 882 CZ TYR A 63 0.495 6.124 -2.713 1.00 5.41 C ATOM 883 OH TYR A 63 0.953 7.339 -3.184 1.00 64.21 O ATOM 0 H TYR A 63 -2.372 2.680 1.080 1.00 75.42 H new ATOM 0 HA TYR A 63 -3.040 2.602 -1.817 1.00 71.12 H new ATOM 0 HB2 TYR A 63 -0.399 2.012 -0.399 1.00 22.31 H new ATOM 0 HB3 TYR A 63 -0.733 1.544 -2.054 1.00 22.31 H new ATOM 0 HD1 TYR A 63 -0.842 3.253 -3.845 1.00 62.41 H new ATOM 0 HD2 TYR A 63 0.071 4.423 0.162 1.00 11.54 H new ATOM 0 HE1 TYR A 63 -0.007 5.406 -4.658 1.00 61.14 H new ATOM 0 HE2 TYR A 63 0.911 6.580 -0.664 1.00 3.23 H new ATOM 0 HH TYR A 63 0.325 7.690 -3.850 1.00 64.21 H new ATOM 893 N HIS A 64 -3.723 0.176 -1.579 1.00 35.43 N ATOM 894 CA HIS A 64 -4.084 -1.258 -1.498 1.00 65.52 C ATOM 895 C HIS A 64 -2.871 -2.136 -1.796 1.00 42.10 C ATOM 896 O HIS A 64 -1.978 -1.729 -2.545 1.00 74.32 O ATOM 897 CB HIS A 64 -5.225 -1.621 -2.484 1.00 11.22 C ATOM 898 CG HIS A 64 -6.538 -0.998 -2.162 1.00 45.43 C ATOM 899 ND1 HIS A 64 -7.094 -0.005 -2.933 1.00 22.11 N ATOM 900 CD2 HIS A 64 -7.357 -1.266 -1.130 1.00 13.31 C ATOM 901 CE1 HIS A 64 -8.238 0.293 -2.328 1.00 21.13 C ATOM 902 NE2 HIS A 64 -8.421 -0.441 -1.236 1.00 73.23 N ATOM 0 H HIS A 64 -4.164 0.673 -2.353 1.00 35.43 H new ATOM 0 HA HIS A 64 -4.431 -1.441 -0.481 1.00 65.52 H new ATOM 0 HB2 HIS A 64 -4.930 -1.319 -3.489 1.00 11.22 H new ATOM 0 HB3 HIS A 64 -5.345 -2.704 -2.499 1.00 11.22 H new ATOM 0 HD2 HIS A 64 -7.194 -2.004 -0.359 1.00 13.31 H new ATOM 0 HE1 HIS A 64 -8.934 1.040 -2.680 1.00 21.13 H new ATOM 0 HE2 HIS A 64 -9.215 -0.391 -0.598 1.00 73.23 H new ATOM 910 N THR A 65 -2.884 -3.351 -1.225 1.00 30.25 N ATOM 911 CA THR A 65 -1.841 -4.367 -1.458 1.00 40.04 C ATOM 912 C THR A 65 -1.754 -4.728 -2.959 1.00 41.01 C ATOM 913 O THR A 65 -0.659 -4.817 -3.518 1.00 44.12 O ATOM 914 CB THR A 65 -2.124 -5.654 -0.611 1.00 13.22 C ATOM 915 OG1 THR A 65 -3.427 -6.179 -0.929 1.00 1.12 O ATOM 916 CG2 THR A 65 -2.063 -5.371 0.901 1.00 15.22 C ATOM 0 H THR A 65 -3.618 -3.659 -0.588 1.00 30.25 H new ATOM 0 HA THR A 65 -0.885 -3.946 -1.145 1.00 40.04 H new ATOM 0 HB THR A 65 -1.350 -6.379 -0.861 1.00 13.22 H new ATOM 0 HG1 THR A 65 -4.114 -5.647 -0.475 1.00 1.12 H new ATOM 0 HG21 THR A 65 -2.265 -6.290 1.452 1.00 15.22 H new ATOM 0 HG22 THR A 65 -1.071 -5.002 1.162 1.00 15.22 H new ATOM 0 HG23 THR A 65 -2.810 -4.621 1.161 1.00 15.22 H new ATOM 924 N PHE A 66 -2.937 -4.880 -3.588 1.00 2.53 N ATOM 925 CA PHE A 66 -3.069 -5.265 -5.005 1.00 11.32 C ATOM 926 C PHE A 66 -2.851 -4.074 -5.970 1.00 64.03 C ATOM 927 O PHE A 66 -2.386 -4.299 -7.092 1.00 21.14 O ATOM 928 CB PHE A 66 -4.442 -5.954 -5.264 1.00 12.13 C ATOM 929 CG PHE A 66 -5.698 -5.172 -4.839 1.00 4.45 C ATOM 930 CD1 PHE A 66 -6.303 -4.246 -5.693 1.00 2.44 C ATOM 931 CD2 PHE A 66 -6.277 -5.378 -3.581 1.00 30.53 C ATOM 932 CE1 PHE A 66 -7.445 -3.567 -5.310 1.00 1.03 C ATOM 933 CE2 PHE A 66 -7.426 -4.699 -3.206 1.00 23.35 C ATOM 934 CZ PHE A 66 -8.001 -3.788 -4.065 1.00 64.13 C ATOM 0 H PHE A 66 -3.833 -4.738 -3.122 1.00 2.53 H new ATOM 0 HA PHE A 66 -2.275 -5.982 -5.214 1.00 11.32 H new ATOM 0 HB2 PHE A 66 -4.519 -6.169 -6.330 1.00 12.13 H new ATOM 0 HB3 PHE A 66 -4.445 -6.912 -4.744 1.00 12.13 H new ATOM 0 HD1 PHE A 66 -5.873 -4.058 -6.666 1.00 2.44 H new ATOM 0 HD2 PHE A 66 -5.822 -6.076 -2.893 1.00 30.53 H new ATOM 0 HE1 PHE A 66 -7.904 -2.861 -5.987 1.00 1.03 H new ATOM 0 HE2 PHE A 66 -7.871 -4.884 -2.239 1.00 23.35 H new ATOM 0 HZ PHE A 66 -8.886 -3.247 -3.765 1.00 64.13 H new ATOM 944 N CYS A 67 -3.199 -2.827 -5.540 1.00 62.34 N ATOM 945 CA CYS A 67 -3.016 -1.604 -6.365 1.00 22.02 C ATOM 946 C CYS A 67 -1.531 -1.315 -6.641 1.00 41.35 C ATOM 947 O CYS A 67 -1.193 -0.689 -7.647 1.00 51.51 O ATOM 948 CB CYS A 67 -3.688 -0.387 -5.686 1.00 55.23 C ATOM 949 SG CYS A 67 -5.508 -0.495 -5.539 1.00 64.03 S ATOM 0 H CYS A 67 -3.609 -2.646 -4.624 1.00 62.34 H new ATOM 0 HA CYS A 67 -3.498 -1.783 -7.326 1.00 22.02 H new ATOM 0 HB2 CYS A 67 -3.264 -0.266 -4.689 1.00 55.23 H new ATOM 0 HB3 CYS A 67 -3.436 0.511 -6.251 1.00 55.23 H new ATOM 0 HG CYS A 67 -6.025 0.691 -5.665 1.00 64.03 H new ATOM 954 N LEU A 68 -0.663 -1.759 -5.717 1.00 44.21 N ATOM 955 CA LEU A 68 0.801 -1.689 -5.883 1.00 15.31 C ATOM 956 C LEU A 68 1.280 -2.803 -6.845 1.00 10.24 C ATOM 957 O LEU A 68 0.773 -3.923 -6.803 1.00 14.40 O ATOM 958 CB LEU A 68 1.481 -1.803 -4.487 1.00 21.23 C ATOM 959 CG LEU A 68 1.149 -0.635 -3.496 1.00 24.11 C ATOM 960 CD1 LEU A 68 1.616 -0.955 -2.068 1.00 75.41 C ATOM 961 CD2 LEU A 68 1.739 0.711 -3.982 1.00 3.30 C ATOM 0 H LEU A 68 -0.955 -2.177 -4.833 1.00 44.21 H new ATOM 0 HA LEU A 68 1.081 -0.733 -6.324 1.00 15.31 H new ATOM 0 HB2 LEU A 68 1.182 -2.746 -4.029 1.00 21.23 H new ATOM 0 HB3 LEU A 68 2.561 -1.846 -4.627 1.00 21.23 H new ATOM 0 HG LEU A 68 0.064 -0.533 -3.476 1.00 24.11 H new ATOM 0 HD11 LEU A 68 1.369 -0.123 -1.409 1.00 75.41 H new ATOM 0 HD12 LEU A 68 1.116 -1.857 -1.715 1.00 75.41 H new ATOM 0 HD13 LEU A 68 2.695 -1.113 -2.065 1.00 75.41 H new ATOM 0 HD21 LEU A 68 1.488 1.497 -3.269 1.00 3.30 H new ATOM 0 HD22 LEU A 68 2.823 0.626 -4.061 1.00 3.30 H new ATOM 0 HD23 LEU A 68 1.322 0.960 -4.958 1.00 3.30 H new ATOM 973 N LEU A 69 2.212 -2.453 -7.759 1.00 44.30 N ATOM 974 CA LEU A 69 2.847 -3.407 -8.694 1.00 13.53 C ATOM 975 C LEU A 69 4.389 -3.375 -8.458 1.00 5.33 C ATOM 976 O LEU A 69 4.997 -2.316 -8.615 1.00 32.30 O ATOM 977 CB LEU A 69 2.512 -3.085 -10.198 1.00 12.15 C ATOM 978 CG LEU A 69 1.052 -3.433 -10.694 1.00 15.03 C ATOM 979 CD1 LEU A 69 -0.002 -2.441 -10.168 1.00 72.20 C ATOM 980 CD2 LEU A 69 0.991 -3.531 -12.239 1.00 50.34 C ATOM 0 H LEU A 69 2.546 -1.496 -7.869 1.00 44.30 H new ATOM 0 HA LEU A 69 2.451 -4.403 -8.497 1.00 13.53 H new ATOM 0 HB2 LEU A 69 2.682 -2.021 -10.364 1.00 12.15 H new ATOM 0 HB3 LEU A 69 3.221 -3.623 -10.827 1.00 12.15 H new ATOM 0 HG LEU A 69 0.808 -4.410 -10.277 1.00 15.03 H new ATOM 0 HD11 LEU A 69 -0.987 -2.726 -10.538 1.00 72.20 H new ATOM 0 HD12 LEU A 69 -0.005 -2.458 -9.078 1.00 72.20 H new ATOM 0 HD13 LEU A 69 0.239 -1.436 -10.515 1.00 72.20 H new ATOM 0 HD21 LEU A 69 -0.026 -3.771 -12.548 1.00 50.34 H new ATOM 0 HD22 LEU A 69 1.287 -2.577 -12.676 1.00 50.34 H new ATOM 0 HD23 LEU A 69 1.669 -4.313 -12.581 1.00 50.34 H new ATOM 992 N PRO A 70 5.060 -4.512 -8.039 1.00 41.12 N ATOM 993 CA PRO A 70 4.407 -5.814 -7.714 1.00 5.10 C ATOM 994 C PRO A 70 3.594 -5.735 -6.390 1.00 52.43 C ATOM 995 O PRO A 70 3.966 -4.969 -5.487 1.00 21.35 O ATOM 996 CB PRO A 70 5.614 -6.785 -7.585 1.00 54.53 C ATOM 997 CG PRO A 70 6.745 -5.915 -7.137 1.00 54.00 C ATOM 998 CD PRO A 70 6.539 -4.584 -7.842 1.00 54.14 C ATOM 0 HA PRO A 70 3.682 -6.127 -8.465 1.00 5.10 H new ATOM 0 HB2 PRO A 70 5.412 -7.577 -6.864 1.00 54.53 H new ATOM 0 HB3 PRO A 70 5.838 -7.269 -8.535 1.00 54.53 H new ATOM 0 HG2 PRO A 70 6.739 -5.790 -6.054 1.00 54.00 H new ATOM 0 HG3 PRO A 70 7.707 -6.354 -7.402 1.00 54.00 H new ATOM 0 HD2 PRO A 70 6.904 -3.752 -7.240 1.00 54.14 H new ATOM 0 HD3 PRO A 70 7.072 -4.548 -8.792 1.00 54.14 H new ATOM 1006 N PRO A 71 2.449 -6.487 -6.275 1.00 31.53 N ATOM 1007 CA PRO A 71 1.583 -6.431 -5.076 1.00 5.45 C ATOM 1008 C PRO A 71 2.297 -6.936 -3.820 1.00 42.43 C ATOM 1009 O PRO A 71 3.171 -7.819 -3.900 1.00 34.02 O ATOM 1010 CB PRO A 71 0.368 -7.324 -5.460 1.00 30.05 C ATOM 1011 CG PRO A 71 0.878 -8.232 -6.541 1.00 64.15 C ATOM 1012 CD PRO A 71 1.911 -7.427 -7.302 1.00 52.45 C ATOM 0 HA PRO A 71 1.290 -5.413 -4.821 1.00 5.45 H new ATOM 0 HB2 PRO A 71 0.011 -7.894 -4.602 1.00 30.05 H new ATOM 0 HB3 PRO A 71 -0.469 -6.721 -5.813 1.00 30.05 H new ATOM 0 HG2 PRO A 71 1.319 -9.134 -6.118 1.00 64.15 H new ATOM 0 HG3 PRO A 71 0.069 -8.551 -7.198 1.00 64.15 H new ATOM 0 HD2 PRO A 71 2.694 -8.065 -7.711 1.00 52.45 H new ATOM 0 HD3 PRO A 71 1.465 -6.892 -8.140 1.00 52.45 H new ATOM 1020 N LEU A 72 1.947 -6.340 -2.670 1.00 12.42 N ATOM 1021 CA LEU A 72 2.450 -6.772 -1.363 1.00 71.10 C ATOM 1022 C LEU A 72 1.755 -8.079 -0.972 1.00 43.53 C ATOM 1023 O LEU A 72 0.782 -8.076 -0.206 1.00 15.42 O ATOM 1024 CB LEU A 72 2.220 -5.676 -0.287 1.00 43.33 C ATOM 1025 CG LEU A 72 2.811 -4.270 -0.608 1.00 74.44 C ATOM 1026 CD1 LEU A 72 2.489 -3.265 0.511 1.00 41.41 C ATOM 1027 CD2 LEU A 72 4.328 -4.335 -0.869 1.00 30.32 C ATOM 0 H LEU A 72 1.308 -5.546 -2.623 1.00 12.42 H new ATOM 0 HA LEU A 72 3.525 -6.939 -1.427 1.00 71.10 H new ATOM 0 HB2 LEU A 72 1.147 -5.570 -0.129 1.00 43.33 H new ATOM 0 HB3 LEU A 72 2.648 -6.022 0.654 1.00 43.33 H new ATOM 0 HG LEU A 72 2.336 -3.921 -1.525 1.00 74.44 H new ATOM 0 HD11 LEU A 72 2.914 -2.293 0.260 1.00 41.41 H new ATOM 0 HD12 LEU A 72 1.408 -3.172 0.617 1.00 41.41 H new ATOM 0 HD13 LEU A 72 2.917 -3.616 1.450 1.00 41.41 H new ATOM 0 HD21 LEU A 72 4.702 -3.335 -1.089 1.00 30.32 H new ATOM 0 HD22 LEU A 72 4.833 -4.725 0.015 1.00 30.32 H new ATOM 0 HD23 LEU A 72 4.523 -4.991 -1.718 1.00 30.32 H new ATOM 1039 N THR A 73 2.239 -9.191 -1.557 1.00 64.30 N ATOM 1040 CA THR A 73 1.694 -10.533 -1.311 1.00 71.22 C ATOM 1041 C THR A 73 2.039 -10.954 0.122 1.00 20.43 C ATOM 1042 O THR A 73 1.303 -11.712 0.760 1.00 42.53 O ATOM 1043 CB THR A 73 2.230 -11.564 -2.359 1.00 44.43 C ATOM 1044 OG1 THR A 73 3.659 -11.687 -2.255 1.00 74.50 O ATOM 1045 CG2 THR A 73 1.857 -11.142 -3.800 1.00 23.54 C ATOM 0 H THR A 73 3.020 -9.181 -2.213 1.00 64.30 H new ATOM 0 HA THR A 73 0.610 -10.510 -1.424 1.00 71.22 H new ATOM 0 HB THR A 73 1.764 -12.526 -2.144 1.00 44.43 H new ATOM 0 HG1 THR A 73 3.980 -12.336 -2.915 1.00 74.50 H new ATOM 0 HG21 THR A 73 2.243 -11.877 -4.506 1.00 23.54 H new ATOM 0 HG22 THR A 73 0.773 -11.084 -3.893 1.00 23.54 H new ATOM 0 HG23 THR A 73 2.293 -10.167 -4.018 1.00 23.54 H new ATOM 1053 N SER A 74 3.187 -10.449 0.609 1.00 52.32 N ATOM 1054 CA SER A 74 3.527 -10.437 2.021 1.00 31.23 C ATOM 1055 C SER A 74 3.168 -9.063 2.614 1.00 43.52 C ATOM 1056 O SER A 74 3.792 -8.041 2.300 1.00 64.41 O ATOM 1057 CB SER A 74 5.017 -10.749 2.203 1.00 25.24 C ATOM 1058 OG SER A 74 5.831 -9.893 1.421 1.00 13.34 O ATOM 0 H SER A 74 3.906 -10.035 0.015 1.00 52.32 H new ATOM 0 HA SER A 74 2.959 -11.204 2.548 1.00 31.23 H new ATOM 0 HB2 SER A 74 5.285 -10.645 3.254 1.00 25.24 H new ATOM 0 HB3 SER A 74 5.208 -11.786 1.926 1.00 25.24 H new ATOM 0 HG SER A 74 5.511 -8.970 1.505 1.00 13.34 H new ATOM 1064 N ILE A 75 2.119 -9.067 3.426 1.00 44.24 N ATOM 1065 CA ILE A 75 1.602 -7.875 4.118 1.00 51.23 C ATOM 1066 C ILE A 75 2.421 -7.672 5.414 1.00 73.21 C ATOM 1067 O ILE A 75 2.528 -8.616 6.206 1.00 73.44 O ATOM 1068 CB ILE A 75 0.071 -8.065 4.435 1.00 34.41 C ATOM 1069 CG1 ILE A 75 -0.694 -8.396 3.114 1.00 32.11 C ATOM 1070 CG2 ILE A 75 -0.536 -6.823 5.153 1.00 71.21 C ATOM 1071 CD1 ILE A 75 -2.160 -8.739 3.296 1.00 3.14 C ATOM 0 H ILE A 75 1.587 -9.913 3.632 1.00 44.24 H new ATOM 0 HA ILE A 75 1.703 -6.991 3.488 1.00 51.23 H new ATOM 0 HB ILE A 75 -0.039 -8.899 5.128 1.00 34.41 H new ATOM 0 HG12 ILE A 75 -0.616 -7.541 2.442 1.00 32.11 H new ATOM 0 HG13 ILE A 75 -0.198 -9.233 2.624 1.00 32.11 H new ATOM 0 HG21 ILE A 75 -1.593 -6.998 5.352 1.00 71.21 H new ATOM 0 HG22 ILE A 75 -0.013 -6.655 6.094 1.00 71.21 H new ATOM 0 HG23 ILE A 75 -0.428 -5.945 4.516 1.00 71.21 H new ATOM 0 HD11 ILE A 75 -2.607 -8.954 2.325 1.00 3.14 H new ATOM 0 HD12 ILE A 75 -2.252 -9.614 3.939 1.00 3.14 H new ATOM 0 HD13 ILE A 75 -2.677 -7.896 3.755 1.00 3.14 H new ATOM 1083 N PRO A 76 3.016 -6.452 5.650 1.00 73.40 N ATOM 1084 CA PRO A 76 3.992 -6.236 6.743 1.00 4.15 C ATOM 1085 C PRO A 76 3.333 -6.067 8.144 1.00 51.53 C ATOM 1086 O PRO A 76 3.291 -4.961 8.691 1.00 34.23 O ATOM 1087 CB PRO A 76 4.734 -4.961 6.270 1.00 22.32 C ATOM 1088 CG PRO A 76 3.702 -4.175 5.519 1.00 64.45 C ATOM 1089 CD PRO A 76 2.766 -5.192 4.885 1.00 60.22 C ATOM 0 HA PRO A 76 4.649 -7.092 6.900 1.00 4.15 H new ATOM 0 HB2 PRO A 76 5.125 -4.394 7.115 1.00 22.32 H new ATOM 0 HB3 PRO A 76 5.583 -5.210 5.633 1.00 22.32 H new ATOM 0 HG2 PRO A 76 3.157 -3.510 6.189 1.00 64.45 H new ATOM 0 HG3 PRO A 76 4.168 -3.549 4.758 1.00 64.45 H new ATOM 0 HD2 PRO A 76 1.725 -4.878 4.965 1.00 60.22 H new ATOM 0 HD3 PRO A 76 2.980 -5.322 3.824 1.00 60.22 H new ATOM 1097 N LYS A 77 2.799 -7.193 8.676 1.00 33.14 N ATOM 1098 CA LYS A 77 2.195 -7.317 10.037 1.00 34.44 C ATOM 1099 C LYS A 77 0.810 -6.622 10.182 1.00 21.11 C ATOM 1100 O LYS A 77 -0.079 -7.148 10.870 1.00 25.30 O ATOM 1101 CB LYS A 77 3.191 -6.878 11.162 1.00 33.52 C ATOM 1102 CG LYS A 77 4.467 -7.763 11.247 1.00 61.32 C ATOM 1103 CD LYS A 77 5.476 -7.357 12.364 1.00 24.51 C ATOM 1104 CE LYS A 77 6.251 -6.041 12.091 1.00 65.43 C ATOM 1105 NZ LYS A 77 5.425 -4.811 12.263 1.00 2.51 N ATOM 0 H LYS A 77 2.773 -8.071 8.158 1.00 33.14 H new ATOM 0 HA LYS A 77 1.997 -8.381 10.167 1.00 34.44 H new ATOM 0 HB2 LYS A 77 3.488 -5.844 10.989 1.00 33.52 H new ATOM 0 HB3 LYS A 77 2.676 -6.905 12.122 1.00 33.52 H new ATOM 0 HG2 LYS A 77 4.164 -8.797 11.410 1.00 61.32 H new ATOM 0 HG3 LYS A 77 4.979 -7.729 10.285 1.00 61.32 H new ATOM 0 HD2 LYS A 77 4.934 -7.255 13.304 1.00 24.51 H new ATOM 0 HD3 LYS A 77 6.195 -8.165 12.496 1.00 24.51 H new ATOM 0 HE2 LYS A 77 7.108 -5.989 12.762 1.00 65.43 H new ATOM 0 HE3 LYS A 77 6.643 -6.065 11.074 1.00 65.43 H new ATOM 0 HZ1 LYS A 77 6.033 -4.025 12.569 1.00 2.51 H new ATOM 0 HZ2 LYS A 77 4.973 -4.567 11.359 1.00 2.51 H new ATOM 0 HZ3 LYS A 77 4.693 -4.982 12.981 1.00 2.51 H new ATOM 1119 N GLY A 78 0.628 -5.469 9.523 1.00 2.24 N ATOM 1120 CA GLY A 78 -0.621 -4.711 9.561 1.00 31.24 C ATOM 1121 C GLY A 78 -0.389 -3.268 9.140 1.00 35.11 C ATOM 1122 O GLY A 78 -1.110 -2.725 8.298 1.00 52.43 O ATOM 0 H GLY A 78 1.350 -5.037 8.946 1.00 2.24 H new ATOM 0 HA2 GLY A 78 -1.353 -5.174 8.900 1.00 31.24 H new ATOM 0 HA3 GLY A 78 -1.038 -4.738 10.568 1.00 31.24 H new ATOM 1126 N GLU A 79 0.654 -2.656 9.721 1.00 41.33 N ATOM 1127 CA GLU A 79 1.071 -1.265 9.420 1.00 1.50 C ATOM 1128 C GLU A 79 2.212 -1.265 8.379 1.00 1.22 C ATOM 1129 O GLU A 79 3.075 -2.147 8.386 1.00 34.31 O ATOM 1130 CB GLU A 79 1.468 -0.495 10.739 1.00 73.25 C ATOM 1131 CG GLU A 79 2.008 -1.350 11.917 1.00 11.13 C ATOM 1132 CD GLU A 79 3.266 -2.181 11.593 1.00 23.24 C ATOM 1133 OE1 GLU A 79 4.382 -1.610 11.571 1.00 60.11 O ATOM 1134 OE2 GLU A 79 3.149 -3.406 11.352 1.00 45.40 O ATOM 0 H GLU A 79 1.241 -3.111 10.420 1.00 41.33 H new ATOM 0 HA GLU A 79 0.227 -0.729 8.986 1.00 1.50 H new ATOM 0 HB2 GLU A 79 2.225 0.247 10.484 1.00 73.25 H new ATOM 0 HB3 GLU A 79 0.592 0.051 11.090 1.00 73.25 H new ATOM 0 HG2 GLU A 79 2.233 -0.689 12.754 1.00 11.13 H new ATOM 0 HG3 GLU A 79 1.219 -2.026 12.248 1.00 11.13 H new ATOM 1141 N TRP A 80 2.208 -0.257 7.493 1.00 74.31 N ATOM 1142 CA TRP A 80 3.115 -0.186 6.338 1.00 64.11 C ATOM 1143 C TRP A 80 3.578 1.260 6.110 1.00 4.33 C ATOM 1144 O TRP A 80 2.814 2.197 6.321 1.00 10.30 O ATOM 1145 CB TRP A 80 2.352 -0.738 5.110 1.00 43.31 C ATOM 1146 CG TRP A 80 3.007 -0.543 3.760 1.00 4.30 C ATOM 1147 CD1 TRP A 80 4.061 -1.232 3.220 1.00 1.13 C ATOM 1148 CD2 TRP A 80 2.603 0.407 2.765 1.00 21.45 C ATOM 1149 NE1 TRP A 80 4.320 -0.770 1.953 1.00 41.25 N ATOM 1150 CE2 TRP A 80 3.436 0.235 1.654 1.00 3.50 C ATOM 1151 CE3 TRP A 80 1.604 1.386 2.726 1.00 64.35 C ATOM 1152 CZ2 TRP A 80 3.304 0.997 0.505 1.00 73.12 C ATOM 1153 CZ3 TRP A 80 1.471 2.148 1.586 1.00 24.13 C ATOM 1154 CH2 TRP A 80 2.317 1.948 0.484 1.00 25.34 C ATOM 0 H TRP A 80 1.571 0.537 7.559 1.00 74.31 H new ATOM 0 HA TRP A 80 4.011 -0.781 6.512 1.00 64.11 H new ATOM 0 HB2 TRP A 80 2.193 -1.806 5.260 1.00 43.31 H new ATOM 0 HB3 TRP A 80 1.368 -0.270 5.082 1.00 43.31 H new ATOM 0 HD1 TRP A 80 4.607 -2.021 3.717 1.00 1.13 H new ATOM 0 HE1 TRP A 80 5.052 -1.118 1.334 1.00 41.25 H new ATOM 0 HE3 TRP A 80 0.951 1.541 3.572 1.00 64.35 H new ATOM 0 HZ2 TRP A 80 3.955 0.847 -0.344 1.00 73.12 H new ATOM 0 HZ3 TRP A 80 0.706 2.909 1.540 1.00 24.13 H new ATOM 0 HH2 TRP A 80 2.188 2.556 -0.399 1.00 25.34 H new ATOM 1165 N LEU A 81 4.848 1.423 5.704 1.00 33.20 N ATOM 1166 CA LEU A 81 5.394 2.715 5.259 1.00 41.14 C ATOM 1167 C LEU A 81 5.493 2.727 3.731 1.00 10.52 C ATOM 1168 O LEU A 81 5.947 1.743 3.129 1.00 75.24 O ATOM 1169 CB LEU A 81 6.790 2.984 5.890 1.00 33.30 C ATOM 1170 CG LEU A 81 6.822 3.136 7.441 1.00 14.41 C ATOM 1171 CD1 LEU A 81 8.239 3.501 7.937 1.00 63.21 C ATOM 1172 CD2 LEU A 81 5.773 4.163 7.928 1.00 21.43 C ATOM 0 H LEU A 81 5.526 0.661 5.675 1.00 33.20 H new ATOM 0 HA LEU A 81 4.722 3.508 5.588 1.00 41.14 H new ATOM 0 HB2 LEU A 81 7.456 2.167 5.611 1.00 33.30 H new ATOM 0 HB3 LEU A 81 7.198 3.893 5.447 1.00 33.30 H new ATOM 0 HG LEU A 81 6.559 2.170 7.873 1.00 14.41 H new ATOM 0 HD11 LEU A 81 8.230 3.600 9.022 1.00 63.21 H new ATOM 0 HD12 LEU A 81 8.938 2.716 7.650 1.00 63.21 H new ATOM 0 HD13 LEU A 81 8.549 4.445 7.489 1.00 63.21 H new ATOM 0 HD21 LEU A 81 5.821 4.245 9.014 1.00 21.43 H new ATOM 0 HD22 LEU A 81 5.981 5.135 7.481 1.00 21.43 H new ATOM 0 HD23 LEU A 81 4.777 3.833 7.633 1.00 21.43 H new ATOM 1184 N CYS A 82 5.068 3.847 3.124 1.00 0.12 N ATOM 1185 CA CYS A 82 5.110 4.041 1.667 1.00 14.41 C ATOM 1186 C CYS A 82 6.572 4.093 1.162 1.00 11.33 C ATOM 1187 O CYS A 82 7.448 4.557 1.908 1.00 75.42 O ATOM 1188 CB CYS A 82 4.372 5.347 1.303 1.00 45.12 C ATOM 1189 SG CYS A 82 5.131 6.853 2.007 1.00 40.10 S ATOM 0 H CYS A 82 4.685 4.645 3.632 1.00 0.12 H new ATOM 0 HA CYS A 82 4.616 3.198 1.184 1.00 14.41 H new ATOM 0 HB2 CYS A 82 4.339 5.443 0.218 1.00 45.12 H new ATOM 0 HB3 CYS A 82 3.340 5.277 1.648 1.00 45.12 H new ATOM 0 HG CYS A 82 5.442 6.641 3.251 1.00 40.10 H new ATOM 1194 N PRO A 83 6.857 3.621 -0.104 1.00 25.15 N ATOM 1195 CA PRO A 83 8.212 3.699 -0.731 1.00 72.25 C ATOM 1196 C PRO A 83 8.863 5.095 -0.593 1.00 3.32 C ATOM 1197 O PRO A 83 10.071 5.198 -0.381 1.00 73.34 O ATOM 1198 CB PRO A 83 7.940 3.354 -2.214 1.00 63.14 C ATOM 1199 CG PRO A 83 6.733 2.460 -2.182 1.00 73.13 C ATOM 1200 CD PRO A 83 5.886 2.941 -1.018 1.00 23.25 C ATOM 0 HA PRO A 83 8.921 3.026 -0.248 1.00 72.25 H new ATOM 0 HB2 PRO A 83 7.752 4.253 -2.802 1.00 63.14 H new ATOM 0 HB3 PRO A 83 8.794 2.850 -2.667 1.00 63.14 H new ATOM 0 HG2 PRO A 83 6.179 2.520 -3.119 1.00 73.13 H new ATOM 0 HG3 PRO A 83 7.023 1.418 -2.049 1.00 73.13 H new ATOM 0 HD2 PRO A 83 5.107 3.627 -1.351 1.00 23.25 H new ATOM 0 HD3 PRO A 83 5.387 2.110 -0.520 1.00 23.25 H new ATOM 1208 N ARG A 84 8.003 6.141 -0.648 1.00 25.14 N ATOM 1209 CA ARG A 84 8.393 7.561 -0.540 1.00 33.31 C ATOM 1210 C ARG A 84 9.146 7.842 0.782 1.00 60.14 C ATOM 1211 O ARG A 84 10.210 8.469 0.775 1.00 30.22 O ATOM 1212 CB ARG A 84 7.128 8.468 -0.607 1.00 42.13 C ATOM 1213 CG ARG A 84 7.412 9.977 -0.788 1.00 3.22 C ATOM 1214 CD ARG A 84 7.934 10.300 -2.198 1.00 52.53 C ATOM 1215 NE ARG A 84 6.928 9.968 -3.228 1.00 70.05 N ATOM 1216 CZ ARG A 84 7.185 9.590 -4.495 1.00 14.20 C ATOM 1217 NH1 ARG A 84 8.437 9.478 -4.944 1.00 74.31 N ATOM 1218 NH2 ARG A 84 6.172 9.318 -5.313 1.00 52.23 N ATOM 0 H ARG A 84 6.998 6.014 -0.771 1.00 25.14 H new ATOM 0 HA ARG A 84 9.059 7.785 -1.374 1.00 33.31 H new ATOM 0 HB2 ARG A 84 6.501 8.130 -1.432 1.00 42.13 H new ATOM 0 HB3 ARG A 84 6.552 8.330 0.308 1.00 42.13 H new ATOM 0 HG2 ARG A 84 6.499 10.543 -0.601 1.00 3.22 H new ATOM 0 HG3 ARG A 84 8.144 10.299 -0.048 1.00 3.22 H new ATOM 0 HD2 ARG A 84 8.188 11.358 -2.261 1.00 52.53 H new ATOM 0 HD3 ARG A 84 8.850 9.740 -2.387 1.00 52.53 H new ATOM 0 HE ARG A 84 5.947 10.031 -2.954 1.00 70.05 H new ATOM 0 HH11 ARG A 84 9.221 9.680 -4.324 1.00 74.31 H new ATOM 0 HH12 ARG A 84 8.610 9.190 -5.907 1.00 74.31 H new ATOM 0 HH21 ARG A 84 5.211 9.397 -4.979 1.00 52.23 H new ATOM 0 HH22 ARG A 84 6.356 9.031 -6.274 1.00 52.23 H new ATOM 1232 N CYS A 85 8.575 7.363 1.913 1.00 21.23 N ATOM 1233 CA CYS A 85 9.153 7.555 3.267 1.00 54.12 C ATOM 1234 C CYS A 85 10.499 6.815 3.409 1.00 52.53 C ATOM 1235 O CYS A 85 11.440 7.306 4.050 1.00 21.34 O ATOM 1236 CB CYS A 85 8.147 7.059 4.328 1.00 20.41 C ATOM 1237 SG CYS A 85 6.559 7.932 4.306 1.00 32.24 S ATOM 0 H CYS A 85 7.703 6.834 1.914 1.00 21.23 H new ATOM 0 HA CYS A 85 9.345 8.617 3.419 1.00 54.12 H new ATOM 0 HB2 CYS A 85 7.967 5.995 4.173 1.00 20.41 H new ATOM 0 HB3 CYS A 85 8.595 7.166 5.316 1.00 20.41 H new ATOM 0 HG CYS A 85 6.022 7.827 3.127 1.00 32.24 H new ATOM 1242 N VAL A 86 10.557 5.647 2.758 1.00 64.21 N ATOM 1243 CA VAL A 86 11.718 4.744 2.776 1.00 33.13 C ATOM 1244 C VAL A 86 12.894 5.312 1.934 1.00 34.32 C ATOM 1245 O VAL A 86 14.050 4.978 2.209 1.00 33.15 O ATOM 1246 CB VAL A 86 11.298 3.308 2.277 1.00 14.51 C ATOM 1247 CG1 VAL A 86 12.440 2.264 2.426 1.00 63.14 C ATOM 1248 CG2 VAL A 86 10.014 2.834 3.007 1.00 55.32 C ATOM 0 H VAL A 86 9.784 5.295 2.193 1.00 64.21 H new ATOM 0 HA VAL A 86 12.071 4.663 3.804 1.00 33.13 H new ATOM 0 HB VAL A 86 11.089 3.389 1.210 1.00 14.51 H new ATOM 0 HG11 VAL A 86 12.095 1.294 2.067 1.00 63.14 H new ATOM 0 HG12 VAL A 86 13.302 2.582 1.840 1.00 63.14 H new ATOM 0 HG13 VAL A 86 12.724 2.183 3.475 1.00 63.14 H new ATOM 0 HG21 VAL A 86 9.738 1.841 2.651 1.00 55.32 H new ATOM 0 HG22 VAL A 86 10.199 2.796 4.081 1.00 55.32 H new ATOM 0 HG23 VAL A 86 9.201 3.531 2.803 1.00 55.32 H new ATOM 1258 N VAL A 87 12.583 6.180 0.923 1.00 42.34 N ATOM 1259 CA VAL A 87 13.611 6.880 0.097 1.00 35.43 C ATOM 1260 C VAL A 87 14.591 7.674 0.987 1.00 45.12 C ATOM 1261 O VAL A 87 15.814 7.540 0.866 1.00 53.14 O ATOM 1262 CB VAL A 87 12.956 7.860 -0.965 1.00 0.20 C ATOM 1263 CG1 VAL A 87 14.009 8.699 -1.736 1.00 10.22 C ATOM 1264 CG2 VAL A 87 12.056 7.095 -1.957 1.00 72.44 C ATOM 0 H VAL A 87 11.624 6.410 0.662 1.00 42.34 H new ATOM 0 HA VAL A 87 14.156 6.105 -0.441 1.00 35.43 H new ATOM 0 HB VAL A 87 12.340 8.555 -0.394 1.00 0.20 H new ATOM 0 HG11 VAL A 87 13.504 9.351 -2.449 1.00 10.22 H new ATOM 0 HG12 VAL A 87 14.579 9.304 -1.031 1.00 10.22 H new ATOM 0 HG13 VAL A 87 14.685 8.032 -2.271 1.00 10.22 H new ATOM 0 HG21 VAL A 87 11.623 7.796 -2.671 1.00 72.44 H new ATOM 0 HG22 VAL A 87 12.651 6.354 -2.491 1.00 72.44 H new ATOM 0 HG23 VAL A 87 11.257 6.593 -1.411 1.00 72.44 H new