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 56 CYS SG : rot -119:sc= -5.67! USER MOD Set 1.2: A 59 CYS SG : rot -126:sc= -3.4! USER MOD Set 1.3: A 82 CYS SG : rot -34:sc= -7.62! USER MOD Set 1.4: A 85 CYS SG : rot 171:sc= -8.63! USER MOD Set 2.1: A 41 CYS SG : rot -171:sc= -6.52! USER MOD Set 2.2: A 44 CYS SG : rot -110:sc= -3.09! USER MOD Set 2.3: A 53 MET CE :methyl -135:sc= -0.984 (180deg=-4.19!) USER MOD Set 2.4: A 64 HIS : +bothHN:sc= 0.913 K(o=-18,f=-38!) USER MOD Set 2.5: A 67 CYS SG : rot -156:sc= -8.55! 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) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot -112:sc= 0.106 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.153 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -11.960 9.561 5.162 1.00 5.43 N ATOM 511 CA LYS A 38 -11.709 8.819 3.923 1.00 64.24 C ATOM 512 C LYS A 38 -10.213 8.526 3.786 1.00 64.50 C ATOM 513 O LYS A 38 -9.373 9.151 4.451 1.00 75.45 O ATOM 514 CB LYS A 38 -12.229 9.604 2.682 1.00 14.21 C ATOM 515 CG LYS A 38 -11.565 10.982 2.440 1.00 15.21 C ATOM 516 CD LYS A 38 -12.061 11.664 1.141 1.00 2.32 C ATOM 517 CE LYS A 38 -11.372 13.013 0.876 1.00 61.42 C ATOM 518 NZ LYS A 38 -11.791 13.600 -0.426 1.00 52.51 N ATOM 0 HA LYS A 38 -12.253 7.876 3.970 1.00 64.24 H new ATOM 0 HB2 LYS A 38 -12.080 8.988 1.795 1.00 14.21 H new ATOM 0 HB3 LYS A 38 -13.303 9.752 2.791 1.00 14.21 H new ATOM 0 HG2 LYS A 38 -11.770 11.634 3.289 1.00 15.21 H new ATOM 0 HG3 LYS A 38 -10.484 10.856 2.389 1.00 15.21 H new ATOM 0 HD2 LYS A 38 -11.884 10.998 0.296 1.00 2.32 H new ATOM 0 HD3 LYS A 38 -13.138 11.818 1.205 1.00 2.32 H new ATOM 0 HE2 LYS A 38 -11.610 13.708 1.682 1.00 61.42 H new ATOM 0 HE3 LYS A 38 -10.291 12.877 0.882 1.00 61.42 H new ATOM 0 HZ1 LYS A 38 -11.306 14.509 -0.569 1.00 52.51 H new ATOM 0 HZ2 LYS A 38 -11.541 12.948 -1.197 1.00 52.51 H new ATOM 0 HZ3 LYS A 38 -12.820 13.754 -0.423 1.00 52.51 H new ATOM 532 N TYR A 39 -9.883 7.546 2.945 1.00 20.41 N ATOM 533 CA TYR A 39 -8.506 7.263 2.532 1.00 52.34 C ATOM 534 C TYR A 39 -8.407 7.440 1.020 1.00 1.41 C ATOM 535 O TYR A 39 -7.654 8.301 0.536 1.00 62.32 O ATOM 536 CB TYR A 39 -8.078 5.833 2.938 1.00 2.23 C ATOM 537 CG TYR A 39 -8.001 5.589 4.449 1.00 41.11 C ATOM 538 CD1 TYR A 39 -7.130 6.338 5.243 1.00 1.41 C ATOM 539 CD2 TYR A 39 -8.775 4.608 5.075 1.00 2.44 C ATOM 540 CE1 TYR A 39 -7.043 6.120 6.601 1.00 24.15 C ATOM 541 CE2 TYR A 39 -8.684 4.385 6.436 1.00 65.15 C ATOM 542 CZ TYR A 39 -7.816 5.141 7.192 1.00 5.34 C ATOM 543 OH TYR A 39 -7.719 4.925 8.547 1.00 60.41 O ATOM 0 H TYR A 39 -10.570 6.919 2.526 1.00 20.41 H new ATOM 0 HA TYR A 39 -7.832 7.956 3.035 1.00 52.34 H new ATOM 0 HB2 TYR A 39 -8.781 5.122 2.505 1.00 2.23 H new ATOM 0 HB3 TYR A 39 -7.102 5.623 2.500 1.00 2.23 H new ATOM 0 HD1 TYR A 39 -6.515 7.099 4.786 1.00 1.41 H new ATOM 0 HD2 TYR A 39 -9.456 4.013 4.485 1.00 2.44 H new ATOM 0 HE1 TYR A 39 -6.371 6.714 7.202 1.00 24.15 H new ATOM 0 HE2 TYR A 39 -9.290 3.623 6.904 1.00 65.15 H new ATOM 0 HH TYR A 39 -8.329 4.203 8.808 1.00 60.41 H new ATOM 553 N ILE A 40 -9.211 6.623 0.300 1.00 12.34 N ATOM 554 CA ILE A 40 -9.217 6.535 -1.182 1.00 61.33 C ATOM 555 C ILE A 40 -7.870 5.978 -1.696 1.00 23.22 C ATOM 556 O ILE A 40 -6.802 6.354 -1.208 1.00 15.11 O ATOM 557 CB ILE A 40 -9.621 7.919 -1.852 1.00 65.22 C ATOM 558 CG1 ILE A 40 -11.158 8.163 -1.661 1.00 71.35 C ATOM 559 CG2 ILE A 40 -9.205 8.028 -3.340 1.00 31.24 C ATOM 560 CD1 ILE A 40 -11.712 9.431 -2.294 1.00 51.33 C ATOM 0 H ILE A 40 -9.885 5.996 0.738 1.00 12.34 H new ATOM 0 HA ILE A 40 -9.989 5.828 -1.485 1.00 61.33 H new ATOM 0 HB ILE A 40 -9.063 8.705 -1.343 1.00 65.22 H new ATOM 0 HG12 ILE A 40 -11.696 7.309 -2.073 1.00 71.35 H new ATOM 0 HG13 ILE A 40 -11.372 8.190 -0.593 1.00 71.35 H new ATOM 0 HG21 ILE A 40 -9.512 8.997 -3.733 1.00 31.24 H new ATOM 0 HG22 ILE A 40 -8.123 7.928 -3.423 1.00 31.24 H new ATOM 0 HG23 ILE A 40 -9.688 7.235 -3.912 1.00 31.24 H new ATOM 0 HD11 ILE A 40 -12.782 9.497 -2.099 1.00 51.33 H new ATOM 0 HD12 ILE A 40 -11.211 10.300 -1.867 1.00 51.33 H new ATOM 0 HD13 ILE A 40 -11.540 9.406 -3.370 1.00 51.33 H new ATOM 572 N CYS A 41 -7.920 5.056 -2.673 1.00 52.01 N ATOM 573 CA CYS A 41 -6.707 4.456 -3.211 1.00 44.20 C ATOM 574 C CYS A 41 -6.022 5.462 -4.138 1.00 63.44 C ATOM 575 O CYS A 41 -6.639 5.938 -5.100 1.00 4.24 O ATOM 576 CB CYS A 41 -7.027 3.166 -3.970 1.00 52.32 C ATOM 577 SG CYS A 41 -5.555 2.290 -4.564 1.00 1.02 S ATOM 0 H CYS A 41 -8.784 4.718 -3.097 1.00 52.01 H new ATOM 0 HA CYS A 41 -6.039 4.201 -2.388 1.00 44.20 H new ATOM 0 HB2 CYS A 41 -7.596 2.503 -3.319 1.00 52.32 H new ATOM 0 HB3 CYS A 41 -7.666 3.404 -4.820 1.00 52.32 H new ATOM 0 HG CYS A 41 -5.915 1.322 -5.354 1.00 1.02 H new ATOM 582 N HIS A 42 -4.763 5.783 -3.818 1.00 52.43 N ATOM 583 CA HIS A 42 -3.924 6.723 -4.584 1.00 0.25 C ATOM 584 C HIS A 42 -3.737 6.271 -6.055 1.00 12.35 C ATOM 585 O HIS A 42 -3.497 7.093 -6.938 1.00 34.54 O ATOM 586 CB HIS A 42 -2.565 6.849 -3.836 1.00 43.43 C ATOM 587 CG HIS A 42 -1.527 7.736 -4.481 1.00 13.33 C ATOM 588 ND1 HIS A 42 -1.404 9.077 -4.202 1.00 52.41 N ATOM 589 CD2 HIS A 42 -0.526 7.442 -5.335 1.00 2.24 C ATOM 590 CE1 HIS A 42 -0.387 9.571 -4.870 1.00 73.22 C ATOM 591 NE2 HIS A 42 0.169 8.598 -5.557 1.00 5.12 N ATOM 0 H HIS A 42 -4.287 5.392 -3.005 1.00 52.43 H new ATOM 0 HA HIS A 42 -4.411 7.696 -4.643 1.00 0.25 H new ATOM 0 HB2 HIS A 42 -2.761 7.225 -2.832 1.00 43.43 H new ATOM 0 HB3 HIS A 42 -2.141 5.851 -3.725 1.00 43.43 H new ATOM 0 HD2 HIS A 42 -0.313 6.474 -5.764 1.00 2.24 H new ATOM 0 HE1 HIS A 42 -0.063 10.601 -4.857 1.00 73.22 H new ATOM 0 HE2 HIS A 42 0.987 8.691 -6.159 1.00 5.12 H new ATOM 600 N ILE A 43 -3.898 4.959 -6.312 1.00 32.55 N ATOM 601 CA ILE A 43 -3.581 4.342 -7.614 1.00 11.23 C ATOM 602 C ILE A 43 -4.877 3.959 -8.355 1.00 71.41 C ATOM 603 O ILE A 43 -5.072 4.336 -9.517 1.00 73.04 O ATOM 604 CB ILE A 43 -2.657 3.053 -7.463 1.00 71.33 C ATOM 605 CG1 ILE A 43 -1.307 3.371 -6.722 1.00 23.11 C ATOM 606 CG2 ILE A 43 -2.371 2.397 -8.834 1.00 11.43 C ATOM 607 CD1 ILE A 43 -1.439 3.589 -5.228 1.00 11.45 C ATOM 0 H ILE A 43 -4.252 4.296 -5.622 1.00 32.55 H new ATOM 0 HA ILE A 43 -3.029 5.084 -8.190 1.00 11.23 H new ATOM 0 HB ILE A 43 -3.215 2.346 -6.849 1.00 71.33 H new ATOM 0 HG12 ILE A 43 -0.611 2.550 -6.895 1.00 23.11 H new ATOM 0 HG13 ILE A 43 -0.865 4.262 -7.168 1.00 23.11 H new ATOM 0 HG21 ILE A 43 -1.738 1.521 -8.693 1.00 11.43 H new ATOM 0 HG22 ILE A 43 -3.311 2.095 -9.296 1.00 11.43 H new ATOM 0 HG23 ILE A 43 -1.862 3.112 -9.480 1.00 11.43 H new ATOM 0 HD11 ILE A 43 -0.458 3.802 -4.803 1.00 11.45 H new ATOM 0 HD12 ILE A 43 -2.106 4.430 -5.041 1.00 11.45 H new ATOM 0 HD13 ILE A 43 -1.848 2.691 -4.764 1.00 11.45 H new ATOM 619 N CYS A 44 -5.786 3.226 -7.668 1.00 71.10 N ATOM 620 CA CYS A 44 -6.927 2.555 -8.326 1.00 20.43 C ATOM 621 C CYS A 44 -8.282 3.079 -7.808 1.00 45.44 C ATOM 622 O CYS A 44 -9.302 2.390 -7.925 1.00 12.41 O ATOM 623 CB CYS A 44 -6.793 1.020 -8.152 1.00 21.23 C ATOM 624 SG CYS A 44 -6.727 0.440 -6.425 1.00 40.34 S ATOM 0 H CYS A 44 -5.749 3.086 -6.658 1.00 71.10 H new ATOM 0 HA CYS A 44 -6.903 2.789 -9.390 1.00 20.43 H new ATOM 0 HB2 CYS A 44 -7.636 0.539 -8.649 1.00 21.23 H new ATOM 0 HB3 CYS A 44 -5.890 0.689 -8.665 1.00 21.23 H new ATOM 0 HG CYS A 44 -5.531 0.006 -6.158 1.00 40.34 H new ATOM 629 N ASN A 45 -8.264 4.313 -7.266 1.00 4.53 N ATOM 630 CA ASN A 45 -9.461 5.142 -6.940 1.00 42.41 C ATOM 631 C ASN A 45 -10.194 4.666 -5.676 1.00 33.21 C ATOM 632 O ASN A 45 -10.215 5.360 -4.660 1.00 31.34 O ATOM 633 CB ASN A 45 -10.462 5.256 -8.130 1.00 71.22 C ATOM 634 CG ASN A 45 -9.832 5.844 -9.399 1.00 72.33 C ATOM 635 OD1 ASN A 45 -9.765 7.062 -9.568 1.00 60.44 O ATOM 636 ND2 ASN A 45 -9.389 4.982 -10.306 1.00 11.43 N ATOM 0 H ASN A 45 -7.390 4.784 -7.032 1.00 4.53 H new ATOM 0 HA ASN A 45 -9.063 6.137 -6.740 1.00 42.41 H new ATOM 0 HB2 ASN A 45 -10.861 4.267 -8.356 1.00 71.22 H new ATOM 0 HB3 ASN A 45 -11.304 5.879 -7.829 1.00 71.22 H new ATOM 0 HD21 ASN A 45 -8.978 5.322 -11.175 1.00 11.43 H new ATOM 0 HD22 ASN A 45 -9.460 3.979 -10.134 1.00 11.43 H new ATOM 643 N ARG A 46 -10.767 3.461 -5.750 1.00 41.42 N ATOM 644 CA ARG A 46 -11.754 2.959 -4.777 1.00 14.34 C ATOM 645 C ARG A 46 -11.197 2.894 -3.338 1.00 12.22 C ATOM 646 O ARG A 46 -10.168 2.265 -3.074 1.00 41.43 O ATOM 647 CB ARG A 46 -12.282 1.572 -5.234 1.00 62.11 C ATOM 648 CG ARG A 46 -13.097 1.615 -6.546 1.00 4.42 C ATOM 649 CD ARG A 46 -13.516 0.224 -7.052 1.00 41.55 C ATOM 650 NE ARG A 46 -14.296 -0.547 -6.054 1.00 2.44 N ATOM 651 CZ ARG A 46 -15.474 -1.148 -6.285 1.00 54.25 C ATOM 652 NH1 ARG A 46 -16.066 -1.085 -7.478 1.00 32.20 N ATOM 653 NH2 ARG A 46 -16.053 -1.848 -5.313 1.00 11.33 N ATOM 0 H ARG A 46 -10.559 2.795 -6.494 1.00 41.42 H new ATOM 0 HA ARG A 46 -12.579 3.670 -4.750 1.00 14.34 H new ATOM 0 HB2 ARG A 46 -11.436 0.897 -5.365 1.00 62.11 H new ATOM 0 HB3 ARG A 46 -12.905 1.153 -4.444 1.00 62.11 H new ATOM 0 HG2 ARG A 46 -13.990 2.221 -6.391 1.00 4.42 H new ATOM 0 HG3 ARG A 46 -12.506 2.110 -7.316 1.00 4.42 H new ATOM 0 HD2 ARG A 46 -14.109 0.337 -7.959 1.00 41.55 H new ATOM 0 HD3 ARG A 46 -12.624 -0.341 -7.323 1.00 41.55 H new ATOM 0 HE ARG A 46 -13.906 -0.627 -5.115 1.00 2.44 H new ATOM 0 HH11 ARG A 46 -15.624 -0.572 -8.240 1.00 32.20 H new ATOM 0 HH12 ARG A 46 -16.961 -1.550 -7.628 1.00 32.20 H new ATOM 0 HH21 ARG A 46 -15.602 -1.925 -4.401 1.00 11.33 H new ATOM 0 HH22 ARG A 46 -16.948 -2.308 -5.479 1.00 11.33 H new ATOM 667 N GLY A 47 -11.918 3.569 -2.419 1.00 71.22 N ATOM 668 CA GLY A 47 -11.681 3.468 -0.979 1.00 42.31 C ATOM 669 C GLY A 47 -12.714 2.540 -0.372 1.00 51.22 C ATOM 670 O GLY A 47 -13.261 2.791 0.706 1.00 23.31 O ATOM 0 H GLY A 47 -12.682 4.199 -2.664 1.00 71.22 H new ATOM 0 HA2 GLY A 47 -10.677 3.089 -0.789 1.00 42.31 H new ATOM 0 HA3 GLY A 47 -11.743 4.453 -0.517 1.00 42.31 H new ATOM 674 N ASP A 48 -12.976 1.465 -1.125 1.00 62.04 N ATOM 675 CA ASP A 48 -14.030 0.477 -0.875 1.00 32.24 C ATOM 676 C ASP A 48 -13.425 -0.728 -0.147 1.00 25.55 C ATOM 677 O ASP A 48 -13.920 -1.159 0.901 1.00 64.12 O ATOM 678 CB ASP A 48 -14.634 0.065 -2.250 1.00 11.53 C ATOM 679 CG ASP A 48 -15.668 -1.069 -2.176 1.00 33.04 C ATOM 680 OD1 ASP A 48 -16.859 -0.789 -1.949 1.00 42.45 O ATOM 681 OD2 ASP A 48 -15.298 -2.244 -2.378 1.00 65.42 O ATOM 0 H ASP A 48 -12.434 1.251 -1.962 1.00 62.04 H new ATOM 0 HA ASP A 48 -14.820 0.887 -0.246 1.00 32.24 H new ATOM 0 HB2 ASP A 48 -15.103 0.938 -2.703 1.00 11.53 H new ATOM 0 HB3 ASP A 48 -13.824 -0.241 -2.912 1.00 11.53 H new ATOM 686 N VAL A 49 -12.326 -1.247 -0.721 1.00 33.41 N ATOM 687 CA VAL A 49 -11.562 -2.367 -0.163 1.00 71.31 C ATOM 688 C VAL A 49 -10.540 -1.812 0.855 1.00 51.02 C ATOM 689 O VAL A 49 -9.333 -1.760 0.609 1.00 62.21 O ATOM 690 CB VAL A 49 -10.871 -3.189 -1.318 1.00 5.40 C ATOM 691 CG1 VAL A 49 -10.098 -4.413 -0.791 1.00 23.32 C ATOM 692 CG2 VAL A 49 -11.901 -3.625 -2.383 1.00 31.40 C ATOM 0 H VAL A 49 -11.942 -0.893 -1.597 1.00 33.41 H new ATOM 0 HA VAL A 49 -12.225 -3.057 0.358 1.00 71.31 H new ATOM 0 HB VAL A 49 -10.145 -2.521 -1.781 1.00 5.40 H new ATOM 0 HG11 VAL A 49 -9.642 -4.943 -1.627 1.00 23.32 H new ATOM 0 HG12 VAL A 49 -9.320 -4.083 -0.103 1.00 23.32 H new ATOM 0 HG13 VAL A 49 -10.785 -5.080 -0.270 1.00 23.32 H new ATOM 0 HG21 VAL A 49 -11.397 -4.190 -3.167 1.00 31.40 H new ATOM 0 HG22 VAL A 49 -12.663 -4.251 -1.918 1.00 31.40 H new ATOM 0 HG23 VAL A 49 -12.371 -2.743 -2.817 1.00 31.40 H new ATOM 702 N GLU A 50 -11.060 -1.343 1.991 1.00 0.14 N ATOM 703 CA GLU A 50 -10.246 -0.724 3.050 1.00 73.43 C ATOM 704 C GLU A 50 -9.531 -1.793 3.894 1.00 21.53 C ATOM 705 O GLU A 50 -8.525 -1.500 4.548 1.00 1.11 O ATOM 706 CB GLU A 50 -11.119 0.193 3.934 1.00 73.32 C ATOM 707 CG GLU A 50 -11.826 1.311 3.145 1.00 1.20 C ATOM 708 CD GLU A 50 -12.560 2.338 4.020 1.00 72.13 C ATOM 709 OE1 GLU A 50 -13.716 2.080 4.417 1.00 75.42 O ATOM 710 OE2 GLU A 50 -11.988 3.417 4.308 1.00 51.33 O ATOM 0 H GLU A 50 -12.056 -1.379 2.207 1.00 0.14 H new ATOM 0 HA GLU A 50 -9.478 -0.111 2.578 1.00 73.43 H new ATOM 0 HB2 GLU A 50 -11.869 -0.412 4.443 1.00 73.32 H new ATOM 0 HB3 GLU A 50 -10.495 0.642 4.706 1.00 73.32 H new ATOM 0 HG2 GLU A 50 -11.087 1.832 2.536 1.00 1.20 H new ATOM 0 HG3 GLU A 50 -12.542 0.858 2.459 1.00 1.20 H new ATOM 717 N GLU A 51 -10.057 -3.034 3.855 1.00 12.30 N ATOM 718 CA GLU A 51 -9.468 -4.186 4.566 1.00 44.31 C ATOM 719 C GLU A 51 -8.063 -4.540 4.023 1.00 22.43 C ATOM 720 O GLU A 51 -7.172 -4.911 4.791 1.00 51.22 O ATOM 721 CB GLU A 51 -10.431 -5.402 4.483 1.00 64.40 C ATOM 722 CG GLU A 51 -10.766 -5.868 3.054 1.00 51.34 C ATOM 723 CD GLU A 51 -11.818 -6.983 3.012 1.00 23.04 C ATOM 724 OE1 GLU A 51 -11.464 -8.153 3.261 1.00 54.21 O ATOM 725 OE2 GLU A 51 -13.004 -6.697 2.727 1.00 31.54 O ATOM 0 H GLU A 51 -10.901 -3.265 3.330 1.00 12.30 H new ATOM 0 HA GLU A 51 -9.337 -3.913 5.613 1.00 44.31 H new ATOM 0 HB2 GLU A 51 -9.987 -6.236 5.027 1.00 64.40 H new ATOM 0 HB3 GLU A 51 -11.360 -5.147 4.993 1.00 64.40 H new ATOM 0 HG2 GLU A 51 -11.126 -5.016 2.476 1.00 51.34 H new ATOM 0 HG3 GLU A 51 -9.854 -6.219 2.570 1.00 51.34 H new ATOM 732 N SER A 52 -7.865 -4.361 2.704 1.00 21.04 N ATOM 733 CA SER A 52 -6.579 -4.640 2.032 1.00 70.54 C ATOM 734 C SER A 52 -5.819 -3.333 1.768 1.00 14.14 C ATOM 735 O SER A 52 -4.757 -3.346 1.144 1.00 62.01 O ATOM 736 CB SER A 52 -6.833 -5.393 0.709 1.00 43.52 C ATOM 737 OG SER A 52 -7.559 -6.581 0.938 1.00 41.51 O ATOM 0 H SER A 52 -8.590 -4.019 2.073 1.00 21.04 H new ATOM 0 HA SER A 52 -5.968 -5.266 2.682 1.00 70.54 H new ATOM 0 HB2 SER A 52 -7.384 -4.752 0.021 1.00 43.52 H new ATOM 0 HB3 SER A 52 -5.882 -5.629 0.232 1.00 43.52 H new ATOM 0 HG SER A 52 -7.710 -7.041 0.086 1.00 41.51 H new ATOM 743 N MET A 53 -6.389 -2.203 2.222 1.00 72.33 N ATOM 744 CA MET A 53 -5.760 -0.881 2.093 1.00 64.01 C ATOM 745 C MET A 53 -4.816 -0.623 3.280 1.00 3.32 C ATOM 746 O MET A 53 -5.268 -0.502 4.428 1.00 63.32 O ATOM 747 CB MET A 53 -6.837 0.235 1.993 1.00 42.53 C ATOM 748 CG MET A 53 -6.285 1.660 1.859 1.00 44.22 C ATOM 749 SD MET A 53 -7.595 2.881 1.648 1.00 42.22 S ATOM 750 CE MET A 53 -8.327 2.378 0.092 1.00 12.04 C ATOM 0 H MET A 53 -7.296 -2.183 2.687 1.00 72.33 H new ATOM 0 HA MET A 53 -5.174 -0.865 1.174 1.00 64.01 H new ATOM 0 HB2 MET A 53 -7.475 0.027 1.134 1.00 42.53 H new ATOM 0 HB3 MET A 53 -7.470 0.189 2.879 1.00 42.53 H new ATOM 0 HG2 MET A 53 -5.701 1.906 2.746 1.00 44.22 H new ATOM 0 HG3 MET A 53 -5.607 1.706 1.007 1.00 44.22 H new ATOM 0 HE1 MET A 53 -8.491 3.255 -0.534 1.00 12.04 H new ATOM 0 HE2 MET A 53 -7.656 1.688 -0.419 1.00 12.04 H new ATOM 0 HE3 MET A 53 -9.280 1.884 0.281 1.00 12.04 H new ATOM 760 N LEU A 54 -3.509 -0.549 2.992 1.00 20.44 N ATOM 761 CA LEU A 54 -2.479 -0.211 3.975 1.00 24.33 C ATOM 762 C LEU A 54 -2.348 1.315 4.017 1.00 34.24 C ATOM 763 O LEU A 54 -2.169 1.957 2.973 1.00 11.24 O ATOM 764 CB LEU A 54 -1.105 -0.860 3.621 1.00 51.42 C ATOM 765 CG LEU A 54 -1.057 -2.434 3.567 1.00 44.53 C ATOM 766 CD1 LEU A 54 -1.720 -2.996 2.293 1.00 41.42 C ATOM 767 CD2 LEU A 54 0.386 -2.950 3.701 1.00 13.31 C ATOM 0 H LEU A 54 -3.137 -0.725 2.059 1.00 20.44 H new ATOM 0 HA LEU A 54 -2.772 -0.601 4.949 1.00 24.33 H new ATOM 0 HB2 LEU A 54 -0.788 -0.477 2.651 1.00 51.42 H new ATOM 0 HB3 LEU A 54 -0.371 -0.522 4.353 1.00 51.42 H new ATOM 0 HG LEU A 54 -1.634 -2.795 4.418 1.00 44.53 H new ATOM 0 HD11 LEU A 54 -1.662 -4.084 2.302 1.00 41.42 H new ATOM 0 HD12 LEU A 54 -2.765 -2.689 2.261 1.00 41.42 H new ATOM 0 HD13 LEU A 54 -1.202 -2.612 1.414 1.00 41.42 H new ATOM 0 HD21 LEU A 54 0.388 -4.039 3.660 1.00 13.31 H new ATOM 0 HD22 LEU A 54 0.991 -2.555 2.885 1.00 13.31 H new ATOM 0 HD23 LEU A 54 0.803 -2.622 4.653 1.00 13.31 H new ATOM 779 N LEU A 55 -2.433 1.885 5.216 1.00 14.41 N ATOM 780 CA LEU A 55 -2.303 3.328 5.436 1.00 4.43 C ATOM 781 C LEU A 55 -0.876 3.571 5.919 1.00 61.54 C ATOM 782 O LEU A 55 -0.433 2.947 6.887 1.00 33.14 O ATOM 783 CB LEU A 55 -3.378 3.819 6.458 1.00 2.43 C ATOM 784 CG LEU A 55 -3.433 5.359 6.817 1.00 10.31 C ATOM 785 CD1 LEU A 55 -2.402 5.770 7.905 1.00 61.34 C ATOM 786 CD2 LEU A 55 -3.296 6.243 5.547 1.00 24.32 C ATOM 0 H LEU A 55 -2.596 1.356 6.072 1.00 14.41 H new ATOM 0 HA LEU A 55 -2.479 3.897 4.523 1.00 4.43 H new ATOM 0 HB2 LEU A 55 -4.357 3.534 6.072 1.00 2.43 H new ATOM 0 HB3 LEU A 55 -3.229 3.268 7.386 1.00 2.43 H new ATOM 0 HG LEU A 55 -4.418 5.534 7.249 1.00 10.31 H new ATOM 0 HD11 LEU A 55 -2.491 6.838 8.106 1.00 61.34 H new ATOM 0 HD12 LEU A 55 -2.597 5.211 8.820 1.00 61.34 H new ATOM 0 HD13 LEU A 55 -1.394 5.550 7.553 1.00 61.34 H new ATOM 0 HD21 LEU A 55 -3.338 7.295 5.830 1.00 24.32 H new ATOM 0 HD22 LEU A 55 -2.343 6.036 5.060 1.00 24.32 H new ATOM 0 HD23 LEU A 55 -4.111 6.020 4.859 1.00 24.32 H new ATOM 798 N CYS A 56 -0.155 4.460 5.235 1.00 2.11 N ATOM 799 CA CYS A 56 1.260 4.704 5.494 1.00 61.41 C ATOM 800 C CYS A 56 1.444 5.673 6.676 1.00 62.14 C ATOM 801 O CYS A 56 1.004 6.826 6.616 1.00 0.11 O ATOM 802 CB CYS A 56 1.937 5.252 4.232 1.00 61.31 C ATOM 803 SG CYS A 56 3.737 5.261 4.369 1.00 72.31 S ATOM 0 H CYS A 56 -0.540 5.032 4.483 1.00 2.11 H new ATOM 0 HA CYS A 56 1.732 3.759 5.762 1.00 61.41 H new ATOM 0 HB2 CYS A 56 1.643 4.648 3.373 1.00 61.31 H new ATOM 0 HB3 CYS A 56 1.584 6.266 4.044 1.00 61.31 H new ATOM 0 HG CYS A 56 4.175 6.480 4.258 1.00 72.31 H new ATOM 808 N ASP A 57 2.115 5.182 7.728 1.00 1.32 N ATOM 809 CA ASP A 57 2.351 5.920 8.983 1.00 55.11 C ATOM 810 C ASP A 57 3.432 7.005 8.803 1.00 62.22 C ATOM 811 O ASP A 57 3.343 8.088 9.393 1.00 34.03 O ATOM 812 CB ASP A 57 2.756 4.908 10.087 1.00 1.54 C ATOM 813 CG ASP A 57 3.131 5.557 11.433 1.00 21.42 C ATOM 814 OD1 ASP A 57 2.268 6.229 12.041 1.00 42.54 O ATOM 815 OD2 ASP A 57 4.280 5.382 11.898 1.00 54.20 O ATOM 0 H ASP A 57 2.517 4.245 7.733 1.00 1.32 H new ATOM 0 HA ASP A 57 1.435 6.433 9.275 1.00 55.11 H new ATOM 0 HB2 ASP A 57 1.931 4.214 10.248 1.00 1.54 H new ATOM 0 HB3 ASP A 57 3.602 4.320 9.732 1.00 1.54 H new ATOM 820 N GLY A 58 4.443 6.704 7.964 1.00 71.33 N ATOM 821 CA GLY A 58 5.567 7.623 7.720 1.00 22.12 C ATOM 822 C GLY A 58 5.285 8.742 6.712 1.00 24.23 C ATOM 823 O GLY A 58 6.201 9.487 6.352 1.00 70.44 O ATOM 0 H GLY A 58 4.502 5.829 7.444 1.00 71.33 H new ATOM 0 HA2 GLY A 58 5.859 8.074 8.668 1.00 22.12 H new ATOM 0 HA3 GLY A 58 6.420 7.043 7.367 1.00 22.12 H new ATOM 827 N CYS A 59 4.020 8.871 6.279 1.00 34.25 N ATOM 828 CA CYS A 59 3.569 9.936 5.354 1.00 50.12 C ATOM 829 C CYS A 59 2.045 10.082 5.488 1.00 71.35 C ATOM 830 O CYS A 59 1.476 9.703 6.520 1.00 73.11 O ATOM 831 CB CYS A 59 3.989 9.627 3.886 1.00 52.35 C ATOM 832 SG CYS A 59 3.125 8.207 3.147 1.00 3.15 S ATOM 0 H CYS A 59 3.272 8.237 6.560 1.00 34.25 H new ATOM 0 HA CYS A 59 4.048 10.879 5.618 1.00 50.12 H new ATOM 0 HB2 CYS A 59 3.804 10.509 3.274 1.00 52.35 H new ATOM 0 HB3 CYS A 59 5.062 9.439 3.859 1.00 52.35 H new ATOM 0 HG CYS A 59 3.997 7.364 2.680 1.00 3.15 H new ATOM 837 N ASP A 60 1.392 10.642 4.458 1.00 33.05 N ATOM 838 CA ASP A 60 -0.074 10.804 4.398 1.00 43.24 C ATOM 839 C ASP A 60 -0.687 9.704 3.504 1.00 74.41 C ATOM 840 O ASP A 60 -1.845 9.329 3.683 1.00 51.53 O ATOM 841 CB ASP A 60 -0.423 12.213 3.824 1.00 41.44 C ATOM 842 CG ASP A 60 -1.935 12.533 3.840 1.00 2.45 C ATOM 843 OD1 ASP A 60 -2.446 12.993 4.887 1.00 31.34 O ATOM 844 OD2 ASP A 60 -2.620 12.328 2.812 1.00 64.15 O ATOM 0 H ASP A 60 1.871 11.000 3.632 1.00 33.05 H new ATOM 0 HA ASP A 60 -0.487 10.715 5.403 1.00 43.24 H new ATOM 0 HB2 ASP A 60 0.106 12.972 4.401 1.00 41.44 H new ATOM 0 HB3 ASP A 60 -0.057 12.279 2.799 1.00 41.44 H new ATOM 849 N ASP A 61 0.138 9.176 2.570 1.00 52.22 N ATOM 850 CA ASP A 61 -0.323 8.350 1.424 1.00 51.01 C ATOM 851 C ASP A 61 -1.027 7.044 1.869 1.00 71.51 C ATOM 852 O ASP A 61 -0.810 6.548 2.984 1.00 73.43 O ATOM 853 CB ASP A 61 0.885 8.032 0.468 1.00 53.34 C ATOM 854 CG ASP A 61 0.513 8.138 -1.022 1.00 62.50 C ATOM 855 OD1 ASP A 61 -0.369 7.389 -1.467 1.00 63.35 O ATOM 856 OD2 ASP A 61 1.065 9.004 -1.734 1.00 74.12 O ATOM 0 H ASP A 61 1.149 9.311 2.588 1.00 52.22 H new ATOM 0 HA ASP A 61 -1.068 8.935 0.885 1.00 51.01 H new ATOM 0 HB2 ASP A 61 1.703 8.720 0.683 1.00 53.34 H new ATOM 0 HB3 ASP A 61 1.251 7.026 0.675 1.00 53.34 H new ATOM 861 N SER A 62 -1.852 6.485 0.967 1.00 12.24 N ATOM 862 CA SER A 62 -2.681 5.301 1.234 1.00 61.02 C ATOM 863 C SER A 62 -2.712 4.401 -0.023 1.00 10.14 C ATOM 864 O SER A 62 -3.097 4.846 -1.115 1.00 72.12 O ATOM 865 CB SER A 62 -4.109 5.740 1.647 1.00 51.34 C ATOM 866 OG SER A 62 -4.895 4.640 2.070 1.00 25.45 O ATOM 0 H SER A 62 -1.962 6.849 0.020 1.00 12.24 H new ATOM 0 HA SER A 62 -2.254 4.728 2.057 1.00 61.02 H new ATOM 0 HB2 SER A 62 -4.046 6.473 2.452 1.00 51.34 H new ATOM 0 HB3 SER A 62 -4.596 6.232 0.805 1.00 51.34 H new ATOM 0 HG SER A 62 -5.613 4.482 1.422 1.00 25.45 H new ATOM 872 N TYR A 63 -2.297 3.137 0.156 1.00 63.31 N ATOM 873 CA TYR A 63 -2.162 2.125 -0.919 1.00 21.12 C ATOM 874 C TYR A 63 -3.017 0.895 -0.588 1.00 12.01 C ATOM 875 O TYR A 63 -3.476 0.738 0.536 1.00 71.11 O ATOM 876 CB TYR A 63 -0.673 1.680 -1.045 1.00 31.32 C ATOM 877 CG TYR A 63 0.283 2.731 -1.632 1.00 64.52 C ATOM 878 CD1 TYR A 63 0.679 3.856 -0.903 1.00 32.22 C ATOM 879 CD2 TYR A 63 0.780 2.596 -2.927 1.00 54.04 C ATOM 880 CE1 TYR A 63 1.523 4.799 -1.454 1.00 53.41 C ATOM 881 CE2 TYR A 63 1.623 3.533 -3.473 1.00 64.45 C ATOM 882 CZ TYR A 63 1.986 4.631 -2.741 1.00 61.42 C ATOM 883 OH TYR A 63 2.805 5.574 -3.304 1.00 72.35 O ATOM 0 H TYR A 63 -2.038 2.775 1.074 1.00 63.31 H new ATOM 0 HA TYR A 63 -2.497 2.567 -1.858 1.00 21.12 H new ATOM 0 HB2 TYR A 63 -0.311 1.397 -0.056 1.00 31.32 H new ATOM 0 HB3 TYR A 63 -0.630 0.787 -1.668 1.00 31.32 H new ATOM 0 HD1 TYR A 63 0.319 3.989 0.107 1.00 32.22 H new ATOM 0 HD2 TYR A 63 0.496 1.735 -3.514 1.00 54.04 H new ATOM 0 HE1 TYR A 63 1.819 5.664 -0.879 1.00 53.41 H new ATOM 0 HE2 TYR A 63 1.998 3.404 -4.477 1.00 64.45 H new ATOM 0 HH TYR A 63 3.041 5.301 -4.215 1.00 72.35 H new ATOM 893 N HIS A 64 -3.226 0.024 -1.588 1.00 32.22 N ATOM 894 CA HIS A 64 -3.724 -1.353 -1.358 1.00 43.34 C ATOM 895 C HIS A 64 -2.545 -2.317 -1.383 1.00 53.24 C ATOM 896 O HIS A 64 -1.393 -1.918 -1.586 1.00 34.23 O ATOM 897 CB HIS A 64 -4.761 -1.799 -2.439 1.00 61.35 C ATOM 898 CG HIS A 64 -6.123 -1.194 -2.322 1.00 32.33 C ATOM 899 ND1 HIS A 64 -6.629 -0.316 -3.261 1.00 13.24 N ATOM 900 CD2 HIS A 64 -7.059 -1.413 -1.374 1.00 41.42 C ATOM 901 CE1 HIS A 64 -7.864 -0.055 -2.860 1.00 63.43 C ATOM 902 NE2 HIS A 64 -8.160 -0.699 -1.729 1.00 70.13 N ATOM 0 H HIS A 64 -3.059 0.245 -2.570 1.00 32.22 H new ATOM 0 HA HIS A 64 -4.225 -1.365 -0.390 1.00 43.34 H new ATOM 0 HB2 HIS A 64 -4.359 -1.556 -3.423 1.00 61.35 H new ATOM 0 HB3 HIS A 64 -4.861 -2.884 -2.394 1.00 61.35 H new ATOM 0 HD1 HIS A 64 -6.154 0.052 -4.085 1.00 13.24 H new ATOM 0 HD2 HIS A 64 -6.953 -2.037 -0.499 1.00 41.42 H new ATOM 0 HE1 HIS A 64 -8.547 0.598 -3.383 1.00 63.43 H new ATOM 0 HE2 HIS A 64 -9.046 -0.662 -1.225 1.00 70.13 H new ATOM 910 N THR A 65 -2.863 -3.589 -1.150 1.00 22.13 N ATOM 911 CA THR A 65 -2.003 -4.715 -1.499 1.00 63.41 C ATOM 912 C THR A 65 -1.768 -4.708 -3.029 1.00 43.13 C ATOM 913 O THR A 65 -0.629 -4.646 -3.505 1.00 0.43 O ATOM 914 CB THR A 65 -2.693 -6.042 -1.037 1.00 50.42 C ATOM 915 OG1 THR A 65 -4.078 -6.034 -1.430 1.00 24.03 O ATOM 916 CG2 THR A 65 -2.601 -6.245 0.487 1.00 42.04 C ATOM 0 H THR A 65 -3.738 -3.869 -0.707 1.00 22.13 H new ATOM 0 HA THR A 65 -1.037 -4.636 -1.000 1.00 63.41 H new ATOM 0 HB THR A 65 -2.166 -6.866 -1.518 1.00 50.42 H new ATOM 0 HG1 THR A 65 -4.505 -6.867 -1.140 1.00 24.03 H new ATOM 0 HG21 THR A 65 -3.093 -7.178 0.760 1.00 42.04 H new ATOM 0 HG22 THR A 65 -1.554 -6.286 0.786 1.00 42.04 H new ATOM 0 HG23 THR A 65 -3.091 -5.414 0.995 1.00 42.04 H new ATOM 924 N PHE A 66 -2.893 -4.659 -3.781 1.00 2.25 N ATOM 925 CA PHE A 66 -2.905 -4.624 -5.256 1.00 23.24 C ATOM 926 C PHE A 66 -3.003 -3.156 -5.744 1.00 65.43 C ATOM 927 O PHE A 66 -4.066 -2.669 -6.146 1.00 63.05 O ATOM 928 CB PHE A 66 -4.060 -5.526 -5.836 1.00 2.24 C ATOM 929 CG PHE A 66 -5.473 -5.262 -5.274 1.00 64.23 C ATOM 930 CD1 PHE A 66 -5.847 -5.759 -4.025 1.00 44.43 C ATOM 931 CD2 PHE A 66 -6.427 -4.539 -6.001 1.00 43.40 C ATOM 932 CE1 PHE A 66 -7.113 -5.534 -3.519 1.00 73.21 C ATOM 933 CE2 PHE A 66 -7.690 -4.314 -5.490 1.00 3.31 C ATOM 934 CZ PHE A 66 -8.034 -4.816 -4.251 1.00 41.41 C ATOM 0 H PHE A 66 -3.827 -4.643 -3.372 1.00 2.25 H new ATOM 0 HA PHE A 66 -1.970 -5.040 -5.632 1.00 23.24 H new ATOM 0 HB2 PHE A 66 -4.090 -5.392 -6.917 1.00 2.24 H new ATOM 0 HB3 PHE A 66 -3.806 -6.570 -5.651 1.00 2.24 H new ATOM 0 HD1 PHE A 66 -5.136 -6.328 -3.445 1.00 44.43 H new ATOM 0 HD2 PHE A 66 -6.171 -4.152 -6.976 1.00 43.40 H new ATOM 0 HE1 PHE A 66 -7.381 -5.922 -2.547 1.00 73.21 H new ATOM 0 HE2 PHE A 66 -8.409 -3.745 -6.060 1.00 3.31 H new ATOM 0 HZ PHE A 66 -9.024 -4.646 -3.855 1.00 41.41 H new ATOM 944 N CYS A 67 -1.883 -2.437 -5.604 1.00 72.34 N ATOM 945 CA CYS A 67 -1.726 -1.042 -6.091 1.00 62.42 C ATOM 946 C CYS A 67 -0.281 -0.739 -6.502 1.00 64.54 C ATOM 947 O CYS A 67 -0.023 0.259 -7.186 1.00 14.23 O ATOM 948 CB CYS A 67 -2.205 -0.037 -5.030 1.00 21.34 C ATOM 949 SG CYS A 67 -4.008 0.058 -4.912 1.00 42.53 S ATOM 0 H CYS A 67 -1.047 -2.801 -5.147 1.00 72.34 H new ATOM 0 HA CYS A 67 -2.349 -0.938 -6.979 1.00 62.42 H new ATOM 0 HB2 CYS A 67 -1.797 -0.319 -4.059 1.00 21.34 H new ATOM 0 HB3 CYS A 67 -1.809 0.950 -5.267 1.00 21.34 H new ATOM 0 HG CYS A 67 -4.350 1.211 -4.419 1.00 42.53 H new ATOM 954 N LEU A 68 0.652 -1.614 -6.110 1.00 3.32 N ATOM 955 CA LEU A 68 2.088 -1.435 -6.387 1.00 61.23 C ATOM 956 C LEU A 68 2.569 -2.475 -7.409 1.00 50.21 C ATOM 957 O LEU A 68 1.779 -3.299 -7.884 1.00 22.43 O ATOM 958 CB LEU A 68 2.924 -1.530 -5.076 1.00 21.03 C ATOM 959 CG LEU A 68 2.468 -0.580 -3.902 1.00 10.43 C ATOM 960 CD1 LEU A 68 1.533 -1.294 -2.907 1.00 12.22 C ATOM 961 CD2 LEU A 68 3.675 0.067 -3.193 1.00 42.25 C ATOM 0 H LEU A 68 0.437 -2.466 -5.592 1.00 3.32 H new ATOM 0 HA LEU A 68 2.232 -0.440 -6.808 1.00 61.23 H new ATOM 0 HB2 LEU A 68 2.890 -2.559 -4.719 1.00 21.03 H new ATOM 0 HB3 LEU A 68 3.965 -1.309 -5.314 1.00 21.03 H new ATOM 0 HG LEU A 68 1.888 0.226 -4.353 1.00 10.43 H new ATOM 0 HD11 LEU A 68 1.245 -0.601 -2.117 1.00 12.22 H new ATOM 0 HD12 LEU A 68 0.641 -1.639 -3.430 1.00 12.22 H new ATOM 0 HD13 LEU A 68 2.051 -2.148 -2.470 1.00 12.22 H new ATOM 0 HD21 LEU A 68 3.321 0.714 -2.390 1.00 42.25 H new ATOM 0 HD22 LEU A 68 4.313 -0.712 -2.776 1.00 42.25 H new ATOM 0 HD23 LEU A 68 4.245 0.657 -3.911 1.00 42.25 H new ATOM 973 N LEU A 69 3.863 -2.413 -7.746 1.00 10.13 N ATOM 974 CA LEU A 69 4.525 -3.407 -8.591 1.00 43.11 C ATOM 975 C LEU A 69 5.865 -3.813 -7.917 1.00 43.33 C ATOM 976 O LEU A 69 6.756 -2.975 -7.757 1.00 14.04 O ATOM 977 CB LEU A 69 4.722 -2.905 -10.060 1.00 65.21 C ATOM 978 CG LEU A 69 5.535 -1.588 -10.285 1.00 63.21 C ATOM 979 CD1 LEU A 69 5.983 -1.471 -11.756 1.00 30.20 C ATOM 980 CD2 LEU A 69 4.727 -0.345 -9.854 1.00 32.11 C ATOM 0 H LEU A 69 4.483 -1.664 -7.436 1.00 10.13 H new ATOM 0 HA LEU A 69 3.887 -4.287 -8.677 1.00 43.11 H new ATOM 0 HB2 LEU A 69 5.213 -3.700 -10.621 1.00 65.21 H new ATOM 0 HB3 LEU A 69 3.735 -2.767 -10.501 1.00 65.21 H new ATOM 0 HG LEU A 69 6.425 -1.634 -9.657 1.00 63.21 H new ATOM 0 HD11 LEU A 69 6.547 -0.548 -11.892 1.00 30.20 H new ATOM 0 HD12 LEU A 69 6.613 -2.323 -12.013 1.00 30.20 H new ATOM 0 HD13 LEU A 69 5.106 -1.459 -12.404 1.00 30.20 H new ATOM 0 HD21 LEU A 69 5.322 0.552 -10.024 1.00 32.11 H new ATOM 0 HD22 LEU A 69 3.808 -0.288 -10.438 1.00 32.11 H new ATOM 0 HD23 LEU A 69 4.479 -0.421 -8.795 1.00 32.11 H new ATOM 992 N PRO A 70 6.018 -5.093 -7.440 1.00 51.04 N ATOM 993 CA PRO A 70 4.948 -6.117 -7.490 1.00 30.22 C ATOM 994 C PRO A 70 3.872 -5.927 -6.374 1.00 71.22 C ATOM 995 O PRO A 70 4.208 -5.487 -5.264 1.00 32.22 O ATOM 996 CB PRO A 70 5.734 -7.441 -7.339 1.00 41.33 C ATOM 997 CG PRO A 70 6.932 -7.087 -6.504 1.00 35.20 C ATOM 998 CD PRO A 70 7.267 -5.637 -6.833 1.00 40.24 C ATOM 0 HA PRO A 70 4.361 -6.070 -8.407 1.00 30.22 H new ATOM 0 HB2 PRO A 70 5.128 -8.207 -6.855 1.00 41.33 H new ATOM 0 HB3 PRO A 70 6.032 -7.836 -8.310 1.00 41.33 H new ATOM 0 HG2 PRO A 70 6.715 -7.205 -5.442 1.00 35.20 H new ATOM 0 HG3 PRO A 70 7.773 -7.742 -6.732 1.00 35.20 H new ATOM 0 HD2 PRO A 70 7.548 -5.082 -5.938 1.00 40.24 H new ATOM 0 HD3 PRO A 70 8.106 -5.571 -7.525 1.00 40.24 H new ATOM 1006 N PRO A 71 2.552 -6.193 -6.689 1.00 74.44 N ATOM 1007 CA PRO A 71 1.452 -6.072 -5.700 1.00 34.02 C ATOM 1008 C PRO A 71 1.675 -6.995 -4.479 1.00 3.30 C ATOM 1009 O PRO A 71 1.905 -8.201 -4.646 1.00 3.33 O ATOM 1010 CB PRO A 71 0.181 -6.474 -6.513 1.00 3.14 C ATOM 1011 CG PRO A 71 0.691 -7.212 -7.719 1.00 11.21 C ATOM 1012 CD PRO A 71 2.032 -6.590 -8.032 1.00 71.40 C ATOM 0 HA PRO A 71 1.376 -5.071 -5.275 1.00 34.02 H new ATOM 0 HB2 PRO A 71 -0.482 -7.104 -5.919 1.00 3.14 H new ATOM 0 HB3 PRO A 71 -0.392 -5.594 -6.805 1.00 3.14 H new ATOM 0 HG2 PRO A 71 0.790 -8.278 -7.514 1.00 11.21 H new ATOM 0 HG3 PRO A 71 0.005 -7.112 -8.560 1.00 11.21 H new ATOM 0 HD2 PRO A 71 2.697 -7.297 -8.527 1.00 71.40 H new ATOM 0 HD3 PRO A 71 1.931 -5.730 -8.694 1.00 71.40 H new ATOM 1020 N LEU A 72 1.614 -6.405 -3.266 1.00 51.54 N ATOM 1021 CA LEU A 72 1.906 -7.104 -2.004 1.00 50.15 C ATOM 1022 C LEU A 72 0.890 -8.237 -1.753 1.00 41.13 C ATOM 1023 O LEU A 72 -0.293 -7.986 -1.528 1.00 34.53 O ATOM 1024 CB LEU A 72 1.911 -6.087 -0.826 1.00 13.12 C ATOM 1025 CG LEU A 72 2.905 -4.888 -0.967 1.00 24.44 C ATOM 1026 CD1 LEU A 72 2.764 -3.899 0.214 1.00 31.13 C ATOM 1027 CD2 LEU A 72 4.363 -5.383 -1.119 1.00 64.32 C ATOM 0 H LEU A 72 1.359 -5.426 -3.138 1.00 51.54 H new ATOM 0 HA LEU A 72 2.894 -7.559 -2.076 1.00 50.15 H new ATOM 0 HB2 LEU A 72 0.903 -5.688 -0.711 1.00 13.12 H new ATOM 0 HB3 LEU A 72 2.147 -6.624 0.092 1.00 13.12 H new ATOM 0 HG LEU A 72 2.645 -4.349 -1.878 1.00 24.44 H new ATOM 0 HD11 LEU A 72 3.468 -3.077 0.086 1.00 31.13 H new ATOM 0 HD12 LEU A 72 1.748 -3.505 0.240 1.00 31.13 H new ATOM 0 HD13 LEU A 72 2.976 -4.417 1.149 1.00 31.13 H new ATOM 0 HD21 LEU A 72 5.030 -4.526 -1.215 1.00 64.32 H new ATOM 0 HD22 LEU A 72 4.643 -5.965 -0.241 1.00 64.32 H new ATOM 0 HD23 LEU A 72 4.444 -6.007 -2.009 1.00 64.32 H new ATOM 1039 N THR A 73 1.371 -9.487 -1.839 1.00 3.12 N ATOM 1040 CA THR A 73 0.531 -10.678 -1.609 1.00 63.45 C ATOM 1041 C THR A 73 0.233 -10.871 -0.106 1.00 42.32 C ATOM 1042 O THR A 73 -0.769 -11.499 0.260 1.00 21.44 O ATOM 1043 CB THR A 73 1.177 -11.970 -2.218 1.00 61.12 C ATOM 1044 OG1 THR A 73 0.253 -13.079 -2.145 1.00 4.21 O ATOM 1045 CG2 THR A 73 2.501 -12.348 -1.532 1.00 25.22 C ATOM 0 H THR A 73 2.342 -9.702 -2.067 1.00 3.12 H new ATOM 0 HA THR A 73 -0.415 -10.508 -2.123 1.00 63.45 H new ATOM 0 HB THR A 73 1.402 -11.747 -3.261 1.00 61.12 H new ATOM 0 HG1 THR A 73 0.670 -13.878 -2.530 1.00 4.21 H new ATOM 0 HG21 THR A 73 2.905 -13.250 -1.993 1.00 25.22 H new ATOM 0 HG22 THR A 73 3.215 -11.532 -1.644 1.00 25.22 H new ATOM 0 HG23 THR A 73 2.323 -12.531 -0.472 1.00 25.22 H new ATOM 1053 N SER A 74 1.104 -10.310 0.758 1.00 1.42 N ATOM 1054 CA SER A 74 0.977 -10.398 2.223 1.00 71.43 C ATOM 1055 C SER A 74 1.078 -9.005 2.857 1.00 4.23 C ATOM 1056 O SER A 74 1.702 -8.098 2.285 1.00 74.12 O ATOM 1057 CB SER A 74 2.081 -11.326 2.786 1.00 42.32 C ATOM 1058 OG SER A 74 1.991 -12.623 2.218 1.00 61.14 O ATOM 0 H SER A 74 1.921 -9.780 0.454 1.00 1.42 H new ATOM 0 HA SER A 74 -0.000 -10.814 2.469 1.00 71.43 H new ATOM 0 HB2 SER A 74 3.062 -10.900 2.576 1.00 42.32 H new ATOM 0 HB3 SER A 74 1.988 -11.392 3.870 1.00 42.32 H new ATOM 0 HG SER A 74 2.699 -13.191 2.587 1.00 61.14 H new ATOM 1064 N ILE A 75 0.437 -8.840 4.023 1.00 72.14 N ATOM 1065 CA ILE A 75 0.567 -7.631 4.847 1.00 35.12 C ATOM 1066 C ILE A 75 1.904 -7.676 5.619 1.00 3.43 C ATOM 1067 O ILE A 75 2.093 -8.570 6.454 1.00 23.54 O ATOM 1068 CB ILE A 75 -0.627 -7.503 5.867 1.00 61.12 C ATOM 1069 CG1 ILE A 75 -2.001 -7.501 5.127 1.00 13.14 C ATOM 1070 CG2 ILE A 75 -0.481 -6.247 6.761 1.00 4.10 C ATOM 1071 CD1 ILE A 75 -2.221 -6.339 4.166 1.00 53.32 C ATOM 0 H ILE A 75 -0.187 -9.542 4.421 1.00 72.14 H new ATOM 0 HA ILE A 75 0.545 -6.764 4.187 1.00 35.12 H new ATOM 0 HB ILE A 75 -0.593 -8.377 6.518 1.00 61.12 H new ATOM 0 HG12 ILE A 75 -2.097 -8.434 4.571 1.00 13.14 H new ATOM 0 HG13 ILE A 75 -2.796 -7.490 5.872 1.00 13.14 H new ATOM 0 HG21 ILE A 75 -1.323 -6.192 7.452 1.00 4.10 H new ATOM 0 HG22 ILE A 75 0.449 -6.309 7.326 1.00 4.10 H new ATOM 0 HG23 ILE A 75 -0.466 -5.355 6.135 1.00 4.10 H new ATOM 0 HD11 ILE A 75 -3.204 -6.430 3.704 1.00 53.32 H new ATOM 0 HD12 ILE A 75 -2.163 -5.398 4.713 1.00 53.32 H new ATOM 0 HD13 ILE A 75 -1.453 -6.356 3.392 1.00 53.32 H new ATOM 1083 N PRO A 76 2.863 -6.730 5.353 1.00 41.22 N ATOM 1084 CA PRO A 76 4.118 -6.649 6.107 1.00 54.51 C ATOM 1085 C PRO A 76 3.903 -5.926 7.457 1.00 40.12 C ATOM 1086 O PRO A 76 4.030 -4.695 7.531 1.00 3.02 O ATOM 1087 CB PRO A 76 5.080 -5.879 5.152 1.00 64.32 C ATOM 1088 CG PRO A 76 4.232 -5.321 4.028 1.00 72.25 C ATOM 1089 CD PRO A 76 2.781 -5.651 4.339 1.00 32.12 C ATOM 0 HA PRO A 76 4.524 -7.623 6.380 1.00 54.51 H new ATOM 0 HB2 PRO A 76 5.592 -5.077 5.684 1.00 64.32 H new ATOM 0 HB3 PRO A 76 5.850 -6.544 4.761 1.00 64.32 H new ATOM 0 HG2 PRO A 76 4.370 -4.243 3.943 1.00 72.25 H new ATOM 0 HG3 PRO A 76 4.527 -5.756 3.073 1.00 72.25 H new ATOM 0 HD2 PRO A 76 2.249 -4.782 4.725 1.00 32.12 H new ATOM 0 HD3 PRO A 76 2.248 -5.982 3.448 1.00 32.12 H new ATOM 1097 N LYS A 77 3.505 -6.730 8.483 1.00 24.24 N ATOM 1098 CA LYS A 77 3.234 -6.297 9.881 1.00 35.42 C ATOM 1099 C LYS A 77 1.906 -5.515 9.976 1.00 51.45 C ATOM 1100 O LYS A 77 0.922 -5.972 10.569 1.00 11.35 O ATOM 1101 CB LYS A 77 4.402 -5.444 10.475 1.00 45.33 C ATOM 1102 CG LYS A 77 5.785 -6.132 10.473 1.00 41.50 C ATOM 1103 CD LYS A 77 6.918 -5.151 10.852 1.00 3.31 C ATOM 1104 CE LYS A 77 8.304 -5.797 10.799 1.00 33.33 C ATOM 1105 NZ LYS A 77 9.372 -4.810 11.089 1.00 51.10 N ATOM 0 H LYS A 77 3.360 -7.731 8.353 1.00 24.24 H new ATOM 0 HA LYS A 77 3.152 -7.207 10.476 1.00 35.42 H new ATOM 0 HB2 LYS A 77 4.475 -4.514 9.910 1.00 45.33 H new ATOM 0 HB3 LYS A 77 4.149 -5.175 11.501 1.00 45.33 H new ATOM 0 HG2 LYS A 77 5.777 -6.966 11.175 1.00 41.50 H new ATOM 0 HG3 LYS A 77 5.981 -6.549 9.485 1.00 41.50 H new ATOM 0 HD2 LYS A 77 6.894 -4.297 10.175 1.00 3.31 H new ATOM 0 HD3 LYS A 77 6.739 -4.767 11.856 1.00 3.31 H new ATOM 0 HE2 LYS A 77 8.355 -6.613 11.520 1.00 33.33 H new ATOM 0 HE3 LYS A 77 8.467 -6.232 9.813 1.00 33.33 H new ATOM 0 HZ1 LYS A 77 10.299 -5.279 11.045 1.00 51.10 H new ATOM 0 HZ2 LYS A 77 9.338 -4.045 10.386 1.00 51.10 H new ATOM 0 HZ3 LYS A 77 9.229 -4.413 12.040 1.00 51.10 H new ATOM 1119 N GLY A 78 1.925 -4.331 9.377 1.00 32.15 N ATOM 1120 CA GLY A 78 0.838 -3.371 9.428 1.00 30.12 C ATOM 1121 C GLY A 78 1.433 -1.991 9.275 1.00 10.11 C ATOM 1122 O GLY A 78 0.949 -1.169 8.489 1.00 75.45 O ATOM 0 H GLY A 78 2.721 -4.006 8.828 1.00 32.15 H new ATOM 0 HA2 GLY A 78 0.118 -3.567 8.633 1.00 30.12 H new ATOM 0 HA3 GLY A 78 0.300 -3.453 10.373 1.00 30.12 H new ATOM 1126 N GLU A 79 2.531 -1.765 10.030 1.00 43.30 N ATOM 1127 CA GLU A 79 3.397 -0.594 9.869 1.00 33.34 C ATOM 1128 C GLU A 79 4.257 -0.763 8.592 1.00 2.23 C ATOM 1129 O GLU A 79 5.409 -1.199 8.636 1.00 44.12 O ATOM 1130 CB GLU A 79 4.281 -0.364 11.146 1.00 2.32 C ATOM 1131 CG GLU A 79 5.124 -1.584 11.597 1.00 14.03 C ATOM 1132 CD GLU A 79 6.010 -1.317 12.827 1.00 32.20 C ATOM 1133 OE1 GLU A 79 5.457 -1.077 13.926 1.00 20.00 O ATOM 1134 OE2 GLU A 79 7.256 -1.341 12.705 1.00 32.30 O ATOM 0 H GLU A 79 2.836 -2.398 10.770 1.00 43.30 H new ATOM 0 HA GLU A 79 2.780 0.297 9.753 1.00 33.34 H new ATOM 0 HB2 GLU A 79 4.954 0.472 10.956 1.00 2.32 H new ATOM 0 HB3 GLU A 79 3.631 -0.068 11.969 1.00 2.32 H new ATOM 0 HG2 GLU A 79 4.453 -2.413 11.820 1.00 14.03 H new ATOM 0 HG3 GLU A 79 5.757 -1.900 10.768 1.00 14.03 H new ATOM 1141 N TRP A 80 3.652 -0.460 7.439 1.00 44.00 N ATOM 1142 CA TRP A 80 4.319 -0.518 6.144 1.00 4.21 C ATOM 1143 C TRP A 80 4.585 0.917 5.683 1.00 61.42 C ATOM 1144 O TRP A 80 3.659 1.745 5.633 1.00 42.00 O ATOM 1145 CB TRP A 80 3.440 -1.291 5.134 1.00 13.15 C ATOM 1146 CG TRP A 80 3.908 -1.186 3.701 1.00 25.15 C ATOM 1147 CD1 TRP A 80 4.929 -1.873 3.105 1.00 1.41 C ATOM 1148 CD2 TRP A 80 3.371 -0.316 2.700 1.00 44.22 C ATOM 1149 NE1 TRP A 80 5.048 -1.483 1.796 1.00 12.30 N ATOM 1150 CE2 TRP A 80 4.106 -0.527 1.526 1.00 74.14 C ATOM 1151 CE3 TRP A 80 2.339 0.625 2.696 1.00 44.42 C ATOM 1152 CZ2 TRP A 80 3.839 0.164 0.353 1.00 14.34 C ATOM 1153 CZ3 TRP A 80 2.071 1.309 1.532 1.00 21.25 C ATOM 1154 CH2 TRP A 80 2.822 1.076 0.374 1.00 15.04 C ATOM 0 H TRP A 80 2.677 -0.166 7.383 1.00 44.00 H new ATOM 0 HA TRP A 80 5.268 -1.049 6.218 1.00 4.21 H new ATOM 0 HB2 TRP A 80 3.415 -2.342 5.421 1.00 13.15 H new ATOM 0 HB3 TRP A 80 2.418 -0.919 5.199 1.00 13.15 H new ATOM 0 HD1 TRP A 80 5.548 -2.612 3.592 1.00 1.41 H new ATOM 0 HE1 TRP A 80 5.729 -1.847 1.130 1.00 12.30 H new ATOM 0 HE3 TRP A 80 1.762 0.812 3.590 1.00 44.42 H new ATOM 0 HZ2 TRP A 80 4.414 -0.013 -0.544 1.00 14.34 H new ATOM 0 HZ3 TRP A 80 1.271 2.035 1.512 1.00 21.25 H new ATOM 0 HH2 TRP A 80 2.592 1.630 -0.524 1.00 15.04 H new ATOM 1165 N LEU A 81 5.849 1.214 5.382 1.00 3.55 N ATOM 1166 CA LEU A 81 6.269 2.509 4.853 1.00 42.35 C ATOM 1167 C LEU A 81 6.309 2.429 3.321 1.00 20.11 C ATOM 1168 O LEU A 81 6.985 1.556 2.761 1.00 42.10 O ATOM 1169 CB LEU A 81 7.667 2.883 5.420 1.00 10.30 C ATOM 1170 CG LEU A 81 7.785 2.919 6.978 1.00 24.24 C ATOM 1171 CD1 LEU A 81 9.237 3.204 7.422 1.00 51.04 C ATOM 1172 CD2 LEU A 81 6.798 3.934 7.593 1.00 63.42 C ATOM 0 H LEU A 81 6.618 0.554 5.500 1.00 3.55 H new ATOM 0 HA LEU A 81 5.562 3.282 5.154 1.00 42.35 H new ATOM 0 HB2 LEU A 81 8.396 2.169 5.036 1.00 10.30 H new ATOM 0 HB3 LEU A 81 7.945 3.863 5.031 1.00 10.30 H new ATOM 0 HG LEU A 81 7.514 1.932 7.353 1.00 24.24 H new ATOM 0 HD11 LEU A 81 9.287 3.223 8.511 1.00 51.04 H new ATOM 0 HD12 LEU A 81 9.894 2.422 7.042 1.00 51.04 H new ATOM 0 HD13 LEU A 81 9.555 4.169 7.027 1.00 51.04 H new ATOM 0 HD21 LEU A 81 6.905 3.935 8.678 1.00 63.42 H new ATOM 0 HD22 LEU A 81 7.013 4.930 7.207 1.00 63.42 H new ATOM 0 HD23 LEU A 81 5.778 3.655 7.330 1.00 63.42 H new ATOM 1184 N CYS A 82 5.541 3.308 2.662 1.00 63.04 N ATOM 1185 CA CYS A 82 5.611 3.507 1.207 1.00 64.20 C ATOM 1186 C CYS A 82 6.981 4.118 0.816 1.00 40.14 C ATOM 1187 O CYS A 82 7.646 4.708 1.680 1.00 34.23 O ATOM 1188 CB CYS A 82 4.448 4.433 0.766 1.00 33.41 C ATOM 1189 SG CYS A 82 4.466 6.096 1.540 1.00 1.41 S ATOM 0 H CYS A 82 4.852 3.902 3.124 1.00 63.04 H new ATOM 0 HA CYS A 82 5.514 2.547 0.699 1.00 64.20 H new ATOM 0 HB2 CYS A 82 4.484 4.550 -0.317 1.00 33.41 H new ATOM 0 HB3 CYS A 82 3.502 3.946 1.003 1.00 33.41 H new ATOM 0 HG CYS A 82 4.923 6.005 2.754 1.00 1.41 H new ATOM 1194 N PRO A 83 7.437 3.990 -0.473 1.00 5.10 N ATOM 1195 CA PRO A 83 8.723 4.584 -0.924 1.00 42.00 C ATOM 1196 C PRO A 83 8.775 6.118 -0.763 1.00 15.14 C ATOM 1197 O PRO A 83 9.842 6.699 -0.718 1.00 74.24 O ATOM 1198 CB PRO A 83 8.855 4.129 -2.404 1.00 51.22 C ATOM 1199 CG PRO A 83 7.473 3.725 -2.827 1.00 35.33 C ATOM 1200 CD PRO A 83 6.781 3.225 -1.576 1.00 74.41 C ATOM 0 HA PRO A 83 9.560 4.246 -0.313 1.00 42.00 H new ATOM 0 HB2 PRO A 83 9.236 4.936 -3.030 1.00 51.22 H new ATOM 0 HB3 PRO A 83 9.553 3.297 -2.497 1.00 51.22 H new ATOM 0 HG2 PRO A 83 6.935 4.569 -3.259 1.00 35.33 H new ATOM 0 HG3 PRO A 83 7.510 2.947 -3.589 1.00 35.33 H new ATOM 0 HD2 PRO A 83 5.708 3.414 -1.610 1.00 74.41 H new ATOM 0 HD3 PRO A 83 6.912 2.150 -1.450 1.00 74.41 H new ATOM 1208 N ARG A 84 7.595 6.753 -0.625 1.00 72.22 N ATOM 1209 CA ARG A 84 7.473 8.198 -0.335 1.00 74.42 C ATOM 1210 C ARG A 84 8.086 8.549 1.040 1.00 21.12 C ATOM 1211 O ARG A 84 8.690 9.606 1.200 1.00 13.13 O ATOM 1212 CB ARG A 84 5.969 8.593 -0.386 1.00 71.44 C ATOM 1213 CG ARG A 84 5.627 10.052 -0.022 1.00 21.00 C ATOM 1214 CD ARG A 84 4.116 10.338 -0.150 1.00 54.21 C ATOM 1215 NE ARG A 84 3.734 11.654 0.389 1.00 62.12 N ATOM 1216 CZ ARG A 84 2.501 12.185 0.312 1.00 25.22 C ATOM 1217 NH1 ARG A 84 1.504 11.537 -0.299 1.00 62.51 N ATOM 1218 NH2 ARG A 84 2.261 13.366 0.865 1.00 10.12 N ATOM 0 H ARG A 84 6.696 6.278 -0.711 1.00 72.22 H new ATOM 0 HA ARG A 84 8.027 8.762 -1.086 1.00 74.42 H new ATOM 0 HB2 ARG A 84 5.599 8.397 -1.392 1.00 71.44 H new ATOM 0 HB3 ARG A 84 5.421 7.936 0.289 1.00 71.44 H new ATOM 0 HG2 ARG A 84 5.950 10.257 0.999 1.00 21.00 H new ATOM 0 HG3 ARG A 84 6.181 10.728 -0.673 1.00 21.00 H new ATOM 0 HD2 ARG A 84 3.829 10.284 -1.200 1.00 54.21 H new ATOM 0 HD3 ARG A 84 3.559 9.561 0.373 1.00 54.21 H new ATOM 0 HE ARG A 84 4.457 12.203 0.854 1.00 62.12 H new ATOM 0 HH11 ARG A 84 1.671 10.622 -0.718 1.00 62.51 H new ATOM 0 HH12 ARG A 84 0.576 11.957 -0.346 1.00 62.51 H new ATOM 0 HH21 ARG A 84 3.009 13.866 1.345 1.00 10.12 H new ATOM 0 HH22 ARG A 84 1.328 13.775 0.810 1.00 10.12 H new ATOM 1232 N CYS A 85 7.930 7.636 2.012 1.00 31.34 N ATOM 1233 CA CYS A 85 8.381 7.844 3.408 1.00 35.30 C ATOM 1234 C CYS A 85 9.897 7.657 3.551 1.00 73.22 C ATOM 1235 O CYS A 85 10.553 8.343 4.335 1.00 23.31 O ATOM 1236 CB CYS A 85 7.658 6.835 4.315 1.00 4.13 C ATOM 1237 SG CYS A 85 5.859 6.890 4.101 1.00 44.42 S ATOM 0 H CYS A 85 7.488 6.730 1.857 1.00 31.34 H new ATOM 0 HA CYS A 85 8.143 8.868 3.697 1.00 35.30 H new ATOM 0 HB2 CYS A 85 8.018 5.830 4.096 1.00 4.13 H new ATOM 0 HB3 CYS A 85 7.905 7.043 5.356 1.00 4.13 H new ATOM 0 HG CYS A 85 5.315 5.899 4.743 1.00 44.42 H new ATOM 1242 N VAL A 86 10.425 6.683 2.806 1.00 62.51 N ATOM 1243 CA VAL A 86 11.835 6.293 2.897 1.00 1.00 C ATOM 1244 C VAL A 86 12.707 7.219 2.025 1.00 34.32 C ATOM 1245 O VAL A 86 13.804 7.607 2.425 1.00 41.44 O ATOM 1246 CB VAL A 86 12.022 4.796 2.479 1.00 62.11 C ATOM 1247 CG1 VAL A 86 13.479 4.313 2.691 1.00 52.23 C ATOM 1248 CG2 VAL A 86 11.016 3.891 3.233 1.00 55.45 C ATOM 0 H VAL A 86 9.890 6.144 2.125 1.00 62.51 H new ATOM 0 HA VAL A 86 12.156 6.397 3.933 1.00 1.00 H new ATOM 0 HB VAL A 86 11.816 4.724 1.411 1.00 62.11 H new ATOM 0 HG11 VAL A 86 13.564 3.269 2.388 1.00 52.23 H new ATOM 0 HG12 VAL A 86 14.155 4.921 2.090 1.00 52.23 H new ATOM 0 HG13 VAL A 86 13.744 4.408 3.744 1.00 52.23 H new ATOM 0 HG21 VAL A 86 11.161 2.854 2.930 1.00 55.45 H new ATOM 0 HG22 VAL A 86 11.180 3.981 4.307 1.00 55.45 H new ATOM 0 HG23 VAL A 86 9.998 4.200 2.994 1.00 55.45 H new ATOM 1258 N VAL A 87 12.184 7.586 0.831 1.00 30.51 N ATOM 1259 CA VAL A 87 12.909 8.434 -0.146 1.00 5.22 C ATOM 1260 C VAL A 87 12.421 9.908 -0.059 1.00 0.33 C ATOM 1261 O VAL A 87 12.602 10.697 -1.007 1.00 2.24 O ATOM 1262 CB VAL A 87 12.763 7.874 -1.636 1.00 33.13 C ATOM 1263 CG1 VAL A 87 13.869 8.426 -2.569 1.00 24.42 C ATOM 1264 CG2 VAL A 87 12.746 6.323 -1.681 1.00 43.13 C ATOM 0 H VAL A 87 11.254 7.305 0.519 1.00 30.51 H new ATOM 0 HA VAL A 87 13.968 8.404 0.111 1.00 5.22 H new ATOM 0 HB VAL A 87 11.799 8.229 -2.001 1.00 33.13 H new ATOM 0 HG11 VAL A 87 13.734 8.021 -3.572 1.00 24.42 H new ATOM 0 HG12 VAL A 87 13.805 9.514 -2.605 1.00 24.42 H new ATOM 0 HG13 VAL A 87 14.847 8.132 -2.188 1.00 24.42 H new ATOM 0 HG21 VAL A 87 12.645 5.990 -2.714 1.00 43.13 H new ATOM 0 HG22 VAL A 87 13.676 5.937 -1.264 1.00 43.13 H new ATOM 0 HG23 VAL A 87 11.905 5.951 -1.096 1.00 43.13 H new