USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 56 CYS SG : rot -130:sc= 0.595! USER MOD Set 1.2: A 59 CYS SG : rot 118:sc= -1.1! USER MOD Set 1.3: A 82 CYS SG : rot -148:sc= -5.91! USER MOD Set 1.4: A 85 CYS SG : rot 105:sc= -4.59! USER MOD Set 2.1: A 41 CYS SG : rot 154:sc= -3.15! USER MOD Set 2.2: A 44 CYS SG : rot 95:sc= -3.76! USER MOD Set 2.3: A 53 MET CE :methyl -142:sc=-0.000434 (180deg=-0.138) USER MOD Set 2.4: A 64 HIS : no HE2:sc= 0.757! C(o=-15!,f=-36!) USER MOD Set 2.5: A 67 CYS SG : rot -111:sc= -9.13! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot -119:sc= 0.352 USER MOD Single : A 42 HIS : no HE2:sc= 0.0405 K(o=0.041,f=-1) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 30:sc= -1.01 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.00328 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 -11.213 11.508 2.263 1.00 54.40 N ATOM 511 CA LYS A 38 -10.933 10.274 3.042 1.00 62.13 C ATOM 512 C LYS A 38 -9.593 9.627 2.615 1.00 24.14 C ATOM 513 O LYS A 38 -8.921 10.081 1.680 1.00 41.31 O ATOM 514 CB LYS A 38 -12.102 9.219 2.999 1.00 1.14 C ATOM 515 CG LYS A 38 -13.453 9.646 3.649 1.00 75.41 C ATOM 516 CD LYS A 38 -14.392 10.429 2.706 1.00 51.14 C ATOM 517 CE LYS A 38 -14.768 9.619 1.455 1.00 4.22 C ATOM 518 NZ LYS A 38 -15.856 10.286 0.691 1.00 61.44 N ATOM 0 HA LYS A 38 -10.852 10.597 4.080 1.00 62.13 H new ATOM 0 HB2 LYS A 38 -12.292 8.963 1.957 1.00 1.14 H new ATOM 0 HB3 LYS A 38 -11.759 8.310 3.493 1.00 1.14 H new ATOM 0 HG2 LYS A 38 -13.972 8.754 4.001 1.00 75.41 H new ATOM 0 HG3 LYS A 38 -13.243 10.259 4.525 1.00 75.41 H new ATOM 0 HD2 LYS A 38 -15.299 10.703 3.245 1.00 51.14 H new ATOM 0 HD3 LYS A 38 -13.908 11.358 2.403 1.00 51.14 H new ATOM 0 HE2 LYS A 38 -13.892 9.501 0.818 1.00 4.22 H new ATOM 0 HE3 LYS A 38 -15.086 8.618 1.748 1.00 4.22 H new ATOM 0 HZ1 LYS A 38 -16.090 9.718 -0.148 1.00 61.44 H new ATOM 0 HZ2 LYS A 38 -16.699 10.376 1.294 1.00 61.44 H new ATOM 0 HZ3 LYS A 38 -15.541 11.231 0.392 1.00 61.44 H new ATOM 532 N TYR A 39 -9.194 8.569 3.327 1.00 63.34 N ATOM 533 CA TYR A 39 -7.964 7.818 3.038 1.00 24.33 C ATOM 534 C TYR A 39 -8.261 6.683 2.048 1.00 14.54 C ATOM 535 O TYR A 39 -8.247 5.497 2.397 1.00 64.31 O ATOM 536 CB TYR A 39 -7.347 7.292 4.351 1.00 23.30 C ATOM 537 CG TYR A 39 -6.738 8.383 5.249 1.00 5.54 C ATOM 538 CD1 TYR A 39 -7.530 9.203 6.064 1.00 32.25 C ATOM 539 CD2 TYR A 39 -5.361 8.594 5.271 1.00 74.53 C ATOM 540 CE1 TYR A 39 -6.962 10.187 6.860 1.00 61.24 C ATOM 541 CE2 TYR A 39 -4.794 9.570 6.061 1.00 14.42 C ATOM 542 CZ TYR A 39 -5.598 10.366 6.855 1.00 22.43 C ATOM 543 OH TYR A 39 -5.025 11.346 7.646 1.00 35.42 O ATOM 0 H TYR A 39 -9.716 8.206 4.124 1.00 63.34 H new ATOM 0 HA TYR A 39 -7.233 8.478 2.571 1.00 24.33 H new ATOM 0 HB2 TYR A 39 -8.116 6.763 4.914 1.00 23.30 H new ATOM 0 HB3 TYR A 39 -6.573 6.564 4.108 1.00 23.30 H new ATOM 0 HD1 TYR A 39 -8.601 9.067 6.073 1.00 32.25 H new ATOM 0 HD2 TYR A 39 -4.723 7.978 4.654 1.00 74.53 H new ATOM 0 HE1 TYR A 39 -7.588 10.810 7.481 1.00 61.24 H new ATOM 0 HE2 TYR A 39 -3.723 9.713 6.060 1.00 14.42 H new ATOM 0 HH TYR A 39 -4.556 11.992 7.078 1.00 35.42 H new ATOM 553 N ILE A 40 -8.582 7.085 0.813 1.00 71.34 N ATOM 554 CA ILE A 40 -8.787 6.168 -0.322 1.00 62.23 C ATOM 555 C ILE A 40 -7.450 5.638 -0.849 1.00 3.34 C ATOM 556 O ILE A 40 -6.380 6.191 -0.547 1.00 74.32 O ATOM 557 CB ILE A 40 -9.620 6.835 -1.516 1.00 5.41 C ATOM 558 CG1 ILE A 40 -9.322 8.377 -1.706 1.00 24.15 C ATOM 559 CG2 ILE A 40 -11.135 6.581 -1.353 1.00 11.34 C ATOM 560 CD1 ILE A 40 -7.905 8.742 -2.154 1.00 1.21 C ATOM 0 H ILE A 40 -8.709 8.067 0.567 1.00 71.34 H new ATOM 0 HA ILE A 40 -9.378 5.336 0.062 1.00 62.23 H new ATOM 0 HB ILE A 40 -9.280 6.344 -2.428 1.00 5.41 H new ATOM 0 HG12 ILE A 40 -10.025 8.774 -2.438 1.00 24.15 H new ATOM 0 HG13 ILE A 40 -9.524 8.884 -0.762 1.00 24.15 H new ATOM 0 HG21 ILE A 40 -11.673 7.046 -2.179 1.00 11.34 H new ATOM 0 HG22 ILE A 40 -11.326 5.508 -1.354 1.00 11.34 H new ATOM 0 HG23 ILE A 40 -11.476 7.009 -0.411 1.00 11.34 H new ATOM 0 HD11 ILE A 40 -7.821 9.825 -2.250 1.00 1.21 H new ATOM 0 HD12 ILE A 40 -7.187 8.386 -1.415 1.00 1.21 H new ATOM 0 HD13 ILE A 40 -7.696 8.275 -3.117 1.00 1.21 H new ATOM 572 N CYS A 41 -7.523 4.561 -1.636 1.00 54.30 N ATOM 573 CA CYS A 41 -6.391 4.082 -2.417 1.00 42.53 C ATOM 574 C CYS A 41 -6.147 5.107 -3.534 1.00 75.30 C ATOM 575 O CYS A 41 -6.944 5.200 -4.473 1.00 52.12 O ATOM 576 CB CYS A 41 -6.683 2.686 -2.987 1.00 40.25 C ATOM 577 SG CYS A 41 -5.279 1.908 -3.852 1.00 23.44 S ATOM 0 H CYS A 41 -8.369 4.001 -1.746 1.00 54.30 H new ATOM 0 HA CYS A 41 -5.500 3.986 -1.797 1.00 42.53 H new ATOM 0 HB2 CYS A 41 -6.997 2.034 -2.172 1.00 40.25 H new ATOM 0 HB3 CYS A 41 -7.523 2.759 -3.678 1.00 40.25 H new ATOM 0 HG CYS A 41 -5.405 0.615 -3.808 1.00 23.44 H new ATOM 582 N HIS A 42 -5.073 5.894 -3.377 1.00 74.44 N ATOM 583 CA HIS A 42 -4.820 7.108 -4.193 1.00 32.22 C ATOM 584 C HIS A 42 -4.560 6.771 -5.698 1.00 73.43 C ATOM 585 O HIS A 42 -4.619 7.655 -6.559 1.00 53.35 O ATOM 586 CB HIS A 42 -3.634 7.925 -3.579 1.00 14.11 C ATOM 587 CG HIS A 42 -3.555 9.373 -3.993 1.00 53.40 C ATOM 588 ND1 HIS A 42 -2.582 10.225 -3.514 1.00 21.00 N ATOM 589 CD2 HIS A 42 -4.344 10.139 -4.790 1.00 25.43 C ATOM 590 CE1 HIS A 42 -2.762 11.431 -4.005 1.00 15.10 C ATOM 591 NE2 HIS A 42 -3.826 11.406 -4.782 1.00 4.55 N ATOM 0 H HIS A 42 -4.349 5.713 -2.681 1.00 74.44 H new ATOM 0 HA HIS A 42 -5.722 7.720 -4.169 1.00 32.22 H new ATOM 0 HB2 HIS A 42 -3.710 7.880 -2.493 1.00 14.11 H new ATOM 0 HB3 HIS A 42 -2.699 7.436 -3.854 1.00 14.11 H new ATOM 0 HD1 HIS A 42 -1.834 9.959 -2.874 1.00 21.00 H new ATOM 0 HD2 HIS A 42 -5.219 9.809 -5.331 1.00 25.43 H new ATOM 0 HE1 HIS A 42 -2.144 12.294 -3.806 1.00 15.10 H new ATOM 600 N ILE A 43 -4.316 5.482 -6.005 1.00 72.13 N ATOM 601 CA ILE A 43 -4.104 4.998 -7.393 1.00 3.20 C ATOM 602 C ILE A 43 -5.447 4.478 -7.984 1.00 63.34 C ATOM 603 O ILE A 43 -5.666 4.511 -9.208 1.00 4.35 O ATOM 604 CB ILE A 43 -2.983 3.886 -7.431 1.00 14.42 C ATOM 605 CG1 ILE A 43 -1.635 4.491 -6.900 1.00 11.01 C ATOM 606 CG2 ILE A 43 -2.817 3.288 -8.856 1.00 44.40 C ATOM 607 CD1 ILE A 43 -0.469 3.525 -6.867 1.00 2.11 C ATOM 0 H ILE A 43 -4.259 4.744 -5.303 1.00 72.13 H new ATOM 0 HA ILE A 43 -3.760 5.827 -8.011 1.00 3.20 H new ATOM 0 HB ILE A 43 -3.282 3.062 -6.783 1.00 14.42 H new ATOM 0 HG12 ILE A 43 -1.365 5.342 -7.525 1.00 11.01 H new ATOM 0 HG13 ILE A 43 -1.798 4.875 -5.893 1.00 11.01 H new ATOM 0 HG21 ILE A 43 -2.037 2.527 -8.842 1.00 44.40 H new ATOM 0 HG22 ILE A 43 -3.758 2.838 -9.174 1.00 44.40 H new ATOM 0 HG23 ILE A 43 -2.540 4.079 -9.553 1.00 44.40 H new ATOM 0 HD11 ILE A 43 0.416 4.035 -6.486 1.00 2.11 H new ATOM 0 HD12 ILE A 43 -0.711 2.684 -6.217 1.00 2.11 H new ATOM 0 HD13 ILE A 43 -0.271 3.159 -7.874 1.00 2.11 H new ATOM 619 N CYS A 44 -6.353 4.043 -7.092 1.00 31.31 N ATOM 620 CA CYS A 44 -7.634 3.420 -7.474 1.00 32.02 C ATOM 621 C CYS A 44 -8.739 4.475 -7.684 1.00 42.14 C ATOM 622 O CYS A 44 -9.370 4.507 -8.749 1.00 72.04 O ATOM 623 CB CYS A 44 -8.069 2.407 -6.404 1.00 20.23 C ATOM 624 SG CYS A 44 -6.931 1.013 -6.210 1.00 61.31 S ATOM 0 H CYS A 44 -6.218 4.113 -6.083 1.00 31.31 H new ATOM 0 HA CYS A 44 -7.482 2.903 -8.421 1.00 32.02 H new ATOM 0 HB2 CYS A 44 -8.164 2.921 -5.448 1.00 20.23 H new ATOM 0 HB3 CYS A 44 -9.057 2.024 -6.660 1.00 20.23 H new ATOM 0 HG CYS A 44 -6.101 1.262 -5.241 1.00 61.31 H new ATOM 629 N ASN A 45 -8.991 5.286 -6.618 1.00 43.31 N ATOM 630 CA ASN A 45 -10.090 6.287 -6.535 1.00 14.53 C ATOM 631 C ASN A 45 -11.447 5.624 -6.179 1.00 61.51 C ATOM 632 O ASN A 45 -12.234 6.204 -5.425 1.00 12.34 O ATOM 633 CB ASN A 45 -10.207 7.191 -7.804 1.00 14.21 C ATOM 634 CG ASN A 45 -11.304 8.253 -7.693 1.00 21.32 C ATOM 635 OD1 ASN A 45 -12.469 8.016 -8.049 1.00 33.25 O ATOM 636 ND2 ASN A 45 -10.953 9.433 -7.205 1.00 22.15 N ATOM 0 H ASN A 45 -8.421 5.260 -5.773 1.00 43.31 H new ATOM 0 HA ASN A 45 -9.819 6.955 -5.717 1.00 14.53 H new ATOM 0 HB2 ASN A 45 -9.251 7.684 -7.980 1.00 14.21 H new ATOM 0 HB3 ASN A 45 -10.406 6.562 -8.672 1.00 14.21 H new ATOM 0 HD21 ASN A 45 -11.648 10.174 -7.114 1.00 22.15 H new ATOM 0 HD22 ASN A 45 -9.988 9.600 -6.920 1.00 22.15 H new ATOM 643 N ARG A 46 -11.703 4.418 -6.739 1.00 35.45 N ATOM 644 CA ARG A 46 -12.902 3.601 -6.445 1.00 34.24 C ATOM 645 C ARG A 46 -13.089 3.408 -4.924 1.00 51.43 C ATOM 646 O ARG A 46 -14.113 3.807 -4.353 1.00 54.03 O ATOM 647 CB ARG A 46 -12.782 2.234 -7.183 1.00 42.45 C ATOM 648 CG ARG A 46 -13.895 1.207 -6.874 1.00 73.34 C ATOM 649 CD ARG A 46 -13.835 -0.017 -7.800 1.00 51.52 C ATOM 650 NE ARG A 46 -14.787 -1.075 -7.392 1.00 34.34 N ATOM 651 CZ ARG A 46 -15.706 -1.649 -8.188 1.00 61.13 C ATOM 652 NH1 ARG A 46 -15.841 -1.274 -9.456 1.00 42.33 N ATOM 653 NH2 ARG A 46 -16.482 -2.606 -7.704 1.00 74.24 N ATOM 0 H ARG A 46 -11.076 3.981 -7.414 1.00 35.45 H new ATOM 0 HA ARG A 46 -13.788 4.122 -6.807 1.00 34.24 H new ATOM 0 HB2 ARG A 46 -12.773 2.421 -8.257 1.00 42.45 H new ATOM 0 HB3 ARG A 46 -11.820 1.788 -6.929 1.00 42.45 H new ATOM 0 HG2 ARG A 46 -13.807 0.880 -5.838 1.00 73.34 H new ATOM 0 HG3 ARG A 46 -14.868 1.688 -6.975 1.00 73.34 H new ATOM 0 HD2 ARG A 46 -14.054 0.292 -8.822 1.00 51.52 H new ATOM 0 HD3 ARG A 46 -12.823 -0.422 -7.799 1.00 51.52 H new ATOM 0 HE ARG A 46 -14.742 -1.396 -6.425 1.00 34.34 H new ATOM 0 HH11 ARG A 46 -15.243 -0.541 -9.838 1.00 42.33 H new ATOM 0 HH12 ARG A 46 -16.543 -1.719 -10.047 1.00 42.33 H new ATOM 0 HH21 ARG A 46 -16.380 -2.903 -6.734 1.00 74.24 H new ATOM 0 HH22 ARG A 46 -17.182 -3.046 -8.302 1.00 74.24 H new ATOM 667 N GLY A 47 -12.077 2.803 -4.282 1.00 23.41 N ATOM 668 CA GLY A 47 -12.066 2.634 -2.832 1.00 12.12 C ATOM 669 C GLY A 47 -12.848 1.406 -2.360 1.00 32.35 C ATOM 670 O GLY A 47 -13.558 1.467 -1.345 1.00 55.44 O ATOM 0 H GLY A 47 -11.255 2.423 -4.753 1.00 23.41 H new ATOM 0 HA2 GLY A 47 -11.034 2.552 -2.490 1.00 12.12 H new ATOM 0 HA3 GLY A 47 -12.486 3.525 -2.366 1.00 12.12 H new ATOM 674 N ASP A 48 -12.748 0.295 -3.118 1.00 11.42 N ATOM 675 CA ASP A 48 -13.263 -1.032 -2.685 1.00 15.13 C ATOM 676 C ASP A 48 -12.109 -1.874 -2.104 1.00 70.14 C ATOM 677 O ASP A 48 -10.938 -1.501 -2.247 1.00 72.13 O ATOM 678 CB ASP A 48 -13.974 -1.772 -3.859 1.00 64.11 C ATOM 679 CG ASP A 48 -13.021 -2.333 -4.929 1.00 61.40 C ATOM 680 OD1 ASP A 48 -12.135 -1.600 -5.395 1.00 70.32 O ATOM 681 OD2 ASP A 48 -13.177 -3.502 -5.331 1.00 41.42 O ATOM 0 H ASP A 48 -12.313 0.285 -4.041 1.00 11.42 H new ATOM 0 HA ASP A 48 -14.009 -0.882 -1.905 1.00 15.13 H new ATOM 0 HB2 ASP A 48 -14.565 -2.592 -3.450 1.00 64.11 H new ATOM 0 HB3 ASP A 48 -14.672 -1.084 -4.336 1.00 64.11 H new ATOM 686 N VAL A 49 -12.461 -3.004 -1.456 1.00 33.24 N ATOM 687 CA VAL A 49 -11.512 -3.902 -0.755 1.00 21.23 C ATOM 688 C VAL A 49 -10.719 -3.109 0.318 1.00 75.30 C ATOM 689 O VAL A 49 -9.488 -2.933 0.243 1.00 54.03 O ATOM 690 CB VAL A 49 -10.569 -4.710 -1.741 1.00 15.53 C ATOM 691 CG1 VAL A 49 -9.772 -5.807 -0.996 1.00 72.12 C ATOM 692 CG2 VAL A 49 -11.385 -5.315 -2.905 1.00 32.42 C ATOM 0 H VAL A 49 -13.428 -3.326 -1.403 1.00 33.24 H new ATOM 0 HA VAL A 49 -12.099 -4.667 -0.247 1.00 21.23 H new ATOM 0 HB VAL A 49 -9.847 -4.008 -2.157 1.00 15.53 H new ATOM 0 HG11 VAL A 49 -9.137 -6.340 -1.704 1.00 72.12 H new ATOM 0 HG12 VAL A 49 -9.152 -5.347 -0.227 1.00 72.12 H new ATOM 0 HG13 VAL A 49 -10.465 -6.508 -0.532 1.00 72.12 H new ATOM 0 HG21 VAL A 49 -10.718 -5.865 -3.569 1.00 32.42 H new ATOM 0 HG22 VAL A 49 -12.140 -5.992 -2.506 1.00 32.42 H new ATOM 0 HG23 VAL A 49 -11.873 -4.515 -3.462 1.00 32.42 H new ATOM 702 N GLU A 50 -11.485 -2.579 1.286 1.00 64.12 N ATOM 703 CA GLU A 50 -10.969 -1.747 2.396 1.00 12.12 C ATOM 704 C GLU A 50 -9.999 -2.518 3.313 1.00 22.40 C ATOM 705 O GLU A 50 -9.113 -1.913 3.920 1.00 3.12 O ATOM 706 CB GLU A 50 -12.132 -1.147 3.243 1.00 61.41 C ATOM 707 CG GLU A 50 -12.995 -2.146 4.057 1.00 35.51 C ATOM 708 CD GLU A 50 -13.863 -3.079 3.191 1.00 12.24 C ATOM 709 OE1 GLU A 50 -14.982 -2.688 2.809 1.00 31.43 O ATOM 710 OE2 GLU A 50 -13.417 -4.198 2.872 1.00 65.53 O ATOM 0 H GLU A 50 -12.495 -2.716 1.324 1.00 64.12 H new ATOM 0 HA GLU A 50 -10.411 -0.935 1.930 1.00 12.12 H new ATOM 0 HB2 GLU A 50 -11.707 -0.422 3.937 1.00 61.41 H new ATOM 0 HB3 GLU A 50 -12.792 -0.597 2.572 1.00 61.41 H new ATOM 0 HG2 GLU A 50 -12.338 -2.753 4.680 1.00 35.51 H new ATOM 0 HG3 GLU A 50 -13.644 -1.585 4.730 1.00 35.51 H new ATOM 717 N GLU A 51 -10.181 -3.844 3.405 1.00 24.34 N ATOM 718 CA GLU A 51 -9.349 -4.719 4.263 1.00 10.53 C ATOM 719 C GLU A 51 -7.902 -4.866 3.721 1.00 12.33 C ATOM 720 O GLU A 51 -6.991 -5.200 4.474 1.00 51.32 O ATOM 721 CB GLU A 51 -10.034 -6.102 4.406 1.00 23.21 C ATOM 722 CG GLU A 51 -11.441 -6.061 5.040 1.00 12.30 C ATOM 723 CD GLU A 51 -12.149 -7.427 5.020 1.00 21.41 C ATOM 724 OE1 GLU A 51 -12.728 -7.792 3.971 1.00 13.20 O ATOM 725 OE2 GLU A 51 -12.123 -8.155 6.035 1.00 22.41 O ATOM 0 H GLU A 51 -10.906 -4.344 2.890 1.00 24.34 H new ATOM 0 HA GLU A 51 -9.265 -4.254 5.245 1.00 10.53 H new ATOM 0 HB2 GLU A 51 -10.108 -6.560 3.420 1.00 23.21 H new ATOM 0 HB3 GLU A 51 -9.397 -6.748 5.010 1.00 23.21 H new ATOM 0 HG2 GLU A 51 -11.359 -5.715 6.070 1.00 12.30 H new ATOM 0 HG3 GLU A 51 -12.053 -5.333 4.507 1.00 12.30 H new ATOM 732 N SER A 52 -7.697 -4.585 2.419 1.00 74.10 N ATOM 733 CA SER A 52 -6.360 -4.655 1.778 1.00 61.33 C ATOM 734 C SER A 52 -5.759 -3.252 1.602 1.00 0.14 C ATOM 735 O SER A 52 -4.771 -3.086 0.879 1.00 4.54 O ATOM 736 CB SER A 52 -6.459 -5.381 0.418 1.00 60.14 C ATOM 737 OG SER A 52 -6.969 -6.690 0.586 1.00 54.05 O ATOM 0 H SER A 52 -8.444 -4.305 1.783 1.00 74.10 H new ATOM 0 HA SER A 52 -5.696 -5.223 2.430 1.00 61.33 H new ATOM 0 HB2 SER A 52 -7.105 -4.817 -0.255 1.00 60.14 H new ATOM 0 HB3 SER A 52 -5.475 -5.426 -0.048 1.00 60.14 H new ATOM 0 HG SER A 52 -7.026 -7.133 -0.286 1.00 54.05 H new ATOM 743 N MET A 53 -6.353 -2.238 2.264 1.00 34.44 N ATOM 744 CA MET A 53 -5.840 -0.854 2.233 1.00 12.35 C ATOM 745 C MET A 53 -4.751 -0.664 3.303 1.00 52.50 C ATOM 746 O MET A 53 -5.046 -0.697 4.504 1.00 54.51 O ATOM 747 CB MET A 53 -6.983 0.175 2.443 1.00 5.44 C ATOM 748 CG MET A 53 -7.978 0.264 1.295 1.00 55.33 C ATOM 749 SD MET A 53 -9.268 1.490 1.595 1.00 55.13 S ATOM 750 CE MET A 53 -10.290 1.294 0.143 1.00 71.32 C ATOM 0 H MET A 53 -7.194 -2.354 2.830 1.00 34.44 H new ATOM 0 HA MET A 53 -5.405 -0.679 1.249 1.00 12.35 H new ATOM 0 HB2 MET A 53 -7.523 -0.083 3.354 1.00 5.44 H new ATOM 0 HB3 MET A 53 -6.543 1.159 2.601 1.00 5.44 H new ATOM 0 HG2 MET A 53 -7.447 0.516 0.377 1.00 55.33 H new ATOM 0 HG3 MET A 53 -8.437 -0.712 1.140 1.00 55.33 H new ATOM 0 HE1 MET A 53 -10.650 2.270 -0.183 1.00 71.32 H new ATOM 0 HE2 MET A 53 -9.704 0.838 -0.655 1.00 71.32 H new ATOM 0 HE3 MET A 53 -11.140 0.655 0.380 1.00 71.32 H new ATOM 760 N LEU A 54 -3.501 -0.476 2.848 1.00 74.10 N ATOM 761 CA LEU A 54 -2.354 -0.182 3.722 1.00 31.25 C ATOM 762 C LEU A 54 -2.249 1.332 3.891 1.00 50.22 C ATOM 763 O LEU A 54 -2.354 2.075 2.910 1.00 75.31 O ATOM 764 CB LEU A 54 -1.021 -0.739 3.140 1.00 2.33 C ATOM 765 CG LEU A 54 -0.868 -2.292 3.090 1.00 12.11 C ATOM 766 CD1 LEU A 54 -1.826 -2.943 2.081 1.00 50.15 C ATOM 767 CD2 LEU A 54 0.592 -2.692 2.808 1.00 51.50 C ATOM 0 H LEU A 54 -3.257 -0.524 1.859 1.00 74.10 H new ATOM 0 HA LEU A 54 -2.517 -0.669 4.683 1.00 31.25 H new ATOM 0 HB2 LEU A 54 -0.906 -0.354 2.127 1.00 2.33 H new ATOM 0 HB3 LEU A 54 -0.198 -0.336 3.730 1.00 2.33 H new ATOM 0 HG LEU A 54 -1.144 -2.671 4.074 1.00 12.11 H new ATOM 0 HD11 LEU A 54 -1.680 -4.023 2.085 1.00 50.15 H new ATOM 0 HD12 LEU A 54 -2.855 -2.715 2.358 1.00 50.15 H new ATOM 0 HD13 LEU A 54 -1.624 -2.553 1.083 1.00 50.15 H new ATOM 0 HD21 LEU A 54 0.672 -3.779 2.778 1.00 51.50 H new ATOM 0 HD22 LEU A 54 0.904 -2.279 1.849 1.00 51.50 H new ATOM 0 HD23 LEU A 54 1.235 -2.302 3.597 1.00 51.50 H new ATOM 779 N LEU A 55 -2.055 1.782 5.125 1.00 63.13 N ATOM 780 CA LEU A 55 -1.932 3.204 5.446 1.00 44.12 C ATOM 781 C LEU A 55 -0.444 3.496 5.667 1.00 14.03 C ATOM 782 O LEU A 55 0.178 2.896 6.552 1.00 21.41 O ATOM 783 CB LEU A 55 -2.792 3.557 6.711 1.00 23.14 C ATOM 784 CG LEU A 55 -3.492 4.962 6.702 1.00 4.33 C ATOM 785 CD1 LEU A 55 -2.477 6.132 6.624 1.00 12.45 C ATOM 786 CD2 LEU A 55 -4.520 5.027 5.550 1.00 1.25 C ATOM 0 H LEU A 55 -1.978 1.170 5.937 1.00 63.13 H new ATOM 0 HA LEU A 55 -2.310 3.824 4.633 1.00 44.12 H new ATOM 0 HB2 LEU A 55 -3.560 2.792 6.828 1.00 23.14 H new ATOM 0 HB3 LEU A 55 -2.149 3.500 7.589 1.00 23.14 H new ATOM 0 HG LEU A 55 -4.015 5.080 7.651 1.00 4.33 H new ATOM 0 HD11 LEU A 55 -3.014 7.080 6.621 1.00 12.45 H new ATOM 0 HD12 LEU A 55 -1.812 6.095 7.487 1.00 12.45 H new ATOM 0 HD13 LEU A 55 -1.890 6.044 5.710 1.00 12.45 H new ATOM 0 HD21 LEU A 55 -5.003 6.004 5.548 1.00 1.25 H new ATOM 0 HD22 LEU A 55 -4.011 4.872 4.599 1.00 1.25 H new ATOM 0 HD23 LEU A 55 -5.272 4.251 5.689 1.00 1.25 H new ATOM 798 N CYS A 56 0.129 4.380 4.831 1.00 25.32 N ATOM 799 CA CYS A 56 1.515 4.819 4.997 1.00 71.23 C ATOM 800 C CYS A 56 1.633 5.661 6.268 1.00 21.51 C ATOM 801 O CYS A 56 0.998 6.721 6.382 1.00 41.12 O ATOM 802 CB CYS A 56 1.997 5.628 3.785 1.00 62.12 C ATOM 803 SG CYS A 56 3.709 6.253 3.924 1.00 51.21 S ATOM 0 H CYS A 56 -0.351 4.801 4.036 1.00 25.32 H new ATOM 0 HA CYS A 56 2.147 3.935 5.079 1.00 71.23 H new ATOM 0 HB2 CYS A 56 1.923 5.004 2.895 1.00 62.12 H new ATOM 0 HB3 CYS A 56 1.325 6.474 3.638 1.00 62.12 H new ATOM 0 HG CYS A 56 3.730 7.524 3.653 1.00 51.21 H new ATOM 808 N ASP A 57 2.431 5.148 7.209 1.00 23.13 N ATOM 809 CA ASP A 57 2.718 5.796 8.497 1.00 32.12 C ATOM 810 C ASP A 57 3.364 7.205 8.317 1.00 31.03 C ATOM 811 O ASP A 57 3.250 8.084 9.199 1.00 73.13 O ATOM 812 CB ASP A 57 3.608 4.846 9.333 1.00 22.54 C ATOM 813 CG ASP A 57 4.031 5.441 10.681 1.00 55.50 C ATOM 814 OD1 ASP A 57 3.179 5.528 11.593 1.00 25.45 O ATOM 815 OD2 ASP A 57 5.217 5.802 10.847 1.00 64.22 O ATOM 0 H ASP A 57 2.906 4.253 7.097 1.00 23.13 H new ATOM 0 HA ASP A 57 1.783 5.975 9.028 1.00 32.12 H new ATOM 0 HB2 ASP A 57 3.069 3.915 9.508 1.00 22.54 H new ATOM 0 HB3 ASP A 57 4.500 4.595 8.758 1.00 22.54 H new ATOM 820 N GLY A 58 4.016 7.398 7.151 1.00 11.42 N ATOM 821 CA GLY A 58 4.599 8.689 6.755 1.00 54.23 C ATOM 822 C GLY A 58 3.993 9.269 5.480 1.00 33.20 C ATOM 823 O GLY A 58 4.731 9.662 4.553 1.00 2.11 O ATOM 0 H GLY A 58 4.151 6.660 6.460 1.00 11.42 H new ATOM 0 HA2 GLY A 58 4.465 9.403 7.568 1.00 54.23 H new ATOM 0 HA3 GLY A 58 5.673 8.565 6.613 1.00 54.23 H new ATOM 827 N CYS A 59 2.655 9.242 5.399 1.00 32.25 N ATOM 828 CA CYS A 59 1.861 9.918 4.330 1.00 13.54 C ATOM 829 C CYS A 59 0.444 10.196 4.835 1.00 65.53 C ATOM 830 O CYS A 59 0.099 9.920 5.992 1.00 14.44 O ATOM 831 CB CYS A 59 1.776 9.080 3.026 1.00 52.43 C ATOM 832 SG CYS A 59 3.355 8.770 2.195 1.00 31.55 S ATOM 0 H CYS A 59 2.074 8.747 6.076 1.00 32.25 H new ATOM 0 HA CYS A 59 2.377 10.849 4.094 1.00 13.54 H new ATOM 0 HB2 CYS A 59 1.314 8.121 3.260 1.00 52.43 H new ATOM 0 HB3 CYS A 59 1.112 9.591 2.329 1.00 52.43 H new ATOM 0 HG CYS A 59 3.584 7.491 2.161 1.00 31.55 H new ATOM 837 N ASP A 60 -0.374 10.724 3.926 1.00 3.22 N ATOM 838 CA ASP A 60 -1.801 10.990 4.136 1.00 53.52 C ATOM 839 C ASP A 60 -2.607 10.112 3.160 1.00 20.12 C ATOM 840 O ASP A 60 -3.791 10.336 2.888 1.00 54.54 O ATOM 841 CB ASP A 60 -2.042 12.499 3.897 1.00 1.14 C ATOM 842 CG ASP A 60 -3.446 12.974 4.284 1.00 24.34 C ATOM 843 OD1 ASP A 60 -3.738 13.047 5.495 1.00 51.25 O ATOM 844 OD2 ASP A 60 -4.250 13.302 3.386 1.00 21.12 O ATOM 0 H ASP A 60 -0.055 10.987 2.994 1.00 3.22 H new ATOM 0 HA ASP A 60 -2.121 10.746 5.149 1.00 53.52 H new ATOM 0 HB2 ASP A 60 -1.307 13.069 4.466 1.00 1.14 H new ATOM 0 HB3 ASP A 60 -1.872 12.721 2.844 1.00 1.14 H new ATOM 849 N ASP A 61 -1.947 9.053 2.677 1.00 0.34 N ATOM 850 CA ASP A 61 -2.417 8.233 1.563 1.00 33.12 C ATOM 851 C ASP A 61 -2.573 6.777 1.989 1.00 22.35 C ATOM 852 O ASP A 61 -1.840 6.282 2.860 1.00 1.32 O ATOM 853 CB ASP A 61 -1.406 8.332 0.387 1.00 11.11 C ATOM 854 CG ASP A 61 -1.135 9.783 -0.047 1.00 70.41 C ATOM 855 OD1 ASP A 61 -1.981 10.362 -0.748 1.00 55.44 O ATOM 856 OD2 ASP A 61 -0.074 10.345 0.314 1.00 11.32 O ATOM 0 H ASP A 61 -1.055 8.739 3.059 1.00 0.34 H new ATOM 0 HA ASP A 61 -3.392 8.602 1.244 1.00 33.12 H new ATOM 0 HB2 ASP A 61 -0.466 7.864 0.682 1.00 11.11 H new ATOM 0 HB3 ASP A 61 -1.789 7.769 -0.464 1.00 11.11 H new ATOM 861 N SER A 62 -3.531 6.106 1.349 1.00 62.15 N ATOM 862 CA SER A 62 -3.715 4.663 1.450 1.00 0.35 C ATOM 863 C SER A 62 -3.421 4.060 0.071 1.00 11.14 C ATOM 864 O SER A 62 -3.628 4.717 -0.959 1.00 52.21 O ATOM 865 CB SER A 62 -5.144 4.321 1.927 1.00 32.45 C ATOM 866 OG SER A 62 -5.307 2.926 2.114 1.00 2.15 O ATOM 0 H SER A 62 -4.210 6.559 0.737 1.00 62.15 H new ATOM 0 HA SER A 62 -3.034 4.242 2.190 1.00 0.35 H new ATOM 0 HB2 SER A 62 -5.351 4.842 2.862 1.00 32.45 H new ATOM 0 HB3 SER A 62 -5.869 4.679 1.196 1.00 32.45 H new ATOM 0 HG SER A 62 -4.448 2.527 2.368 1.00 2.15 H new ATOM 872 N TYR A 63 -2.867 2.843 0.058 1.00 61.42 N ATOM 873 CA TYR A 63 -2.598 2.079 -1.170 1.00 3.02 C ATOM 874 C TYR A 63 -2.884 0.610 -0.896 1.00 43.14 C ATOM 875 O TYR A 63 -2.552 0.111 0.183 1.00 54.42 O ATOM 876 CB TYR A 63 -1.122 2.228 -1.610 1.00 24.43 C ATOM 877 CG TYR A 63 -0.690 3.664 -1.917 1.00 2.23 C ATOM 878 CD1 TYR A 63 -1.069 4.290 -3.099 1.00 71.11 C ATOM 879 CD2 TYR A 63 0.070 4.402 -1.004 1.00 65.13 C ATOM 880 CE1 TYR A 63 -0.704 5.596 -3.369 1.00 11.14 C ATOM 881 CE2 TYR A 63 0.431 5.705 -1.270 1.00 23.33 C ATOM 882 CZ TYR A 63 0.039 6.297 -2.453 1.00 52.34 C ATOM 883 OH TYR A 63 0.397 7.603 -2.717 1.00 3.11 O ATOM 0 H TYR A 63 -2.589 2.353 0.908 1.00 61.42 H new ATOM 0 HA TYR A 63 -3.235 2.461 -1.968 1.00 3.02 H new ATOM 0 HB2 TYR A 63 -0.480 1.830 -0.824 1.00 24.43 H new ATOM 0 HB3 TYR A 63 -0.957 1.616 -2.497 1.00 24.43 H new ATOM 0 HD1 TYR A 63 -1.660 3.746 -3.820 1.00 71.11 H new ATOM 0 HD2 TYR A 63 0.379 3.944 -0.076 1.00 65.13 H new ATOM 0 HE1 TYR A 63 -1.002 6.062 -4.296 1.00 11.14 H new ATOM 0 HE2 TYR A 63 1.019 6.261 -0.555 1.00 23.33 H new ATOM 0 HH TYR A 63 0.920 7.957 -1.968 1.00 3.11 H new ATOM 893 N HIS A 64 -3.474 -0.076 -1.879 1.00 51.32 N ATOM 894 CA HIS A 64 -3.687 -1.530 -1.790 1.00 54.23 C ATOM 895 C HIS A 64 -2.371 -2.267 -2.050 1.00 12.42 C ATOM 896 O HIS A 64 -1.453 -1.706 -2.665 1.00 33.55 O ATOM 897 CB HIS A 64 -4.733 -2.016 -2.811 1.00 43.33 C ATOM 898 CG HIS A 64 -6.131 -1.533 -2.559 1.00 63.03 C ATOM 899 ND1 HIS A 64 -6.783 -0.708 -3.446 1.00 3.22 N ATOM 900 CD2 HIS A 64 -6.971 -1.849 -1.545 1.00 12.55 C ATOM 901 CE1 HIS A 64 -7.997 -0.543 -2.928 1.00 73.00 C ATOM 902 NE2 HIS A 64 -8.152 -1.214 -1.786 1.00 21.12 N ATOM 0 H HIS A 64 -3.813 0.346 -2.743 1.00 51.32 H new ATOM 0 HA HIS A 64 -4.053 -1.744 -0.786 1.00 54.23 H new ATOM 0 HB2 HIS A 64 -4.426 -1.693 -3.806 1.00 43.33 H new ATOM 0 HB3 HIS A 64 -4.736 -3.106 -2.816 1.00 43.33 H new ATOM 0 HD1 HIS A 64 -6.416 -0.310 -4.311 1.00 3.22 H new ATOM 0 HD2 HIS A 64 -6.747 -2.486 -0.702 1.00 12.55 H new ATOM 0 HE1 HIS A 64 -8.768 0.064 -3.380 1.00 73.00 H new ATOM 910 N THR A 65 -2.329 -3.526 -1.611 1.00 55.15 N ATOM 911 CA THR A 65 -1.222 -4.465 -1.869 1.00 14.14 C ATOM 912 C THR A 65 -0.885 -4.547 -3.381 1.00 35.55 C ATOM 913 O THR A 65 0.272 -4.410 -3.785 1.00 52.41 O ATOM 914 CB THR A 65 -1.626 -5.883 -1.344 1.00 11.21 C ATOM 915 OG1 THR A 65 -2.923 -6.235 -1.860 1.00 23.10 O ATOM 916 CG2 THR A 65 -1.652 -5.968 0.190 1.00 22.02 C ATOM 0 H THR A 65 -3.078 -3.936 -1.053 1.00 55.15 H new ATOM 0 HA THR A 65 -0.335 -4.104 -1.349 1.00 14.14 H new ATOM 0 HB THR A 65 -0.866 -6.581 -1.695 1.00 11.21 H new ATOM 0 HG1 THR A 65 -3.175 -7.124 -1.533 1.00 23.10 H new ATOM 0 HG21 THR A 65 -1.939 -6.975 0.494 1.00 22.02 H new ATOM 0 HG22 THR A 65 -0.662 -5.738 0.584 1.00 22.02 H new ATOM 0 HG23 THR A 65 -2.374 -5.251 0.582 1.00 22.02 H new ATOM 924 N PHE A 66 -1.944 -4.728 -4.188 1.00 61.33 N ATOM 925 CA PHE A 66 -1.860 -4.946 -5.647 1.00 31.35 C ATOM 926 C PHE A 66 -1.681 -3.631 -6.446 1.00 60.31 C ATOM 927 O PHE A 66 -1.239 -3.669 -7.597 1.00 54.53 O ATOM 928 CB PHE A 66 -3.119 -5.730 -6.136 1.00 61.24 C ATOM 929 CG PHE A 66 -4.475 -5.180 -5.655 1.00 62.44 C ATOM 930 CD1 PHE A 66 -5.173 -4.207 -6.375 1.00 62.30 C ATOM 931 CD2 PHE A 66 -5.058 -5.653 -4.470 1.00 71.35 C ATOM 932 CE1 PHE A 66 -6.396 -3.721 -5.924 1.00 3.24 C ATOM 933 CE2 PHE A 66 -6.276 -5.166 -4.024 1.00 20.34 C ATOM 934 CZ PHE A 66 -6.945 -4.204 -4.750 1.00 65.43 C ATOM 0 H PHE A 66 -2.903 -4.727 -3.840 1.00 61.33 H new ATOM 0 HA PHE A 66 -0.965 -5.538 -5.837 1.00 31.35 H new ATOM 0 HB2 PHE A 66 -3.118 -5.740 -7.226 1.00 61.24 H new ATOM 0 HB3 PHE A 66 -3.030 -6.765 -5.807 1.00 61.24 H new ATOM 0 HD1 PHE A 66 -4.757 -3.826 -7.296 1.00 62.30 H new ATOM 0 HD2 PHE A 66 -4.548 -6.411 -3.894 1.00 71.35 H new ATOM 0 HE1 PHE A 66 -6.918 -2.965 -6.492 1.00 3.24 H new ATOM 0 HE2 PHE A 66 -6.702 -5.541 -3.105 1.00 20.34 H new ATOM 0 HZ PHE A 66 -7.896 -3.828 -4.403 1.00 65.43 H new ATOM 944 N CYS A 67 -2.044 -2.475 -5.841 1.00 73.43 N ATOM 945 CA CYS A 67 -1.959 -1.143 -6.511 1.00 73.41 C ATOM 946 C CYS A 67 -0.502 -0.663 -6.693 1.00 63.25 C ATOM 947 O CYS A 67 -0.245 0.267 -7.462 1.00 23.04 O ATOM 948 CB CYS A 67 -2.773 -0.097 -5.717 1.00 70.41 C ATOM 949 SG CYS A 67 -4.556 -0.459 -5.652 1.00 4.21 S ATOM 0 H CYS A 67 -2.401 -2.432 -4.886 1.00 73.43 H new ATOM 0 HA CYS A 67 -2.383 -1.256 -7.509 1.00 73.41 H new ATOM 0 HB2 CYS A 67 -2.384 -0.042 -4.700 1.00 70.41 H new ATOM 0 HB3 CYS A 67 -2.626 0.884 -6.168 1.00 70.41 H new ATOM 0 HG CYS A 67 -5.203 0.419 -6.359 1.00 4.21 H new ATOM 954 N LEU A 68 0.432 -1.306 -5.982 1.00 32.11 N ATOM 955 CA LEU A 68 1.865 -0.927 -5.969 1.00 11.11 C ATOM 956 C LEU A 68 2.724 -2.015 -6.616 1.00 73.21 C ATOM 957 O LEU A 68 2.275 -3.158 -6.764 1.00 60.42 O ATOM 958 CB LEU A 68 2.308 -0.706 -4.511 1.00 64.50 C ATOM 959 CG LEU A 68 1.590 0.448 -3.765 1.00 44.20 C ATOM 960 CD1 LEU A 68 1.990 0.454 -2.294 1.00 40.03 C ATOM 961 CD2 LEU A 68 1.867 1.812 -4.441 1.00 14.21 C ATOM 0 H LEU A 68 0.221 -2.111 -5.392 1.00 32.11 H new ATOM 0 HA LEU A 68 1.996 -0.010 -6.543 1.00 11.11 H new ATOM 0 HB2 LEU A 68 2.147 -1.630 -3.956 1.00 64.50 H new ATOM 0 HB3 LEU A 68 3.380 -0.511 -4.501 1.00 64.50 H new ATOM 0 HG LEU A 68 0.514 0.280 -3.821 1.00 44.20 H new ATOM 0 HD11 LEU A 68 1.479 1.269 -1.781 1.00 40.03 H new ATOM 0 HD12 LEU A 68 1.709 -0.495 -1.837 1.00 40.03 H new ATOM 0 HD13 LEU A 68 3.068 0.592 -2.211 1.00 40.03 H new ATOM 0 HD21 LEU A 68 1.350 2.601 -3.895 1.00 14.21 H new ATOM 0 HD22 LEU A 68 2.939 2.010 -4.436 1.00 14.21 H new ATOM 0 HD23 LEU A 68 1.508 1.788 -5.470 1.00 14.21 H new ATOM 973 N LEU A 69 3.961 -1.662 -7.001 1.00 64.33 N ATOM 974 CA LEU A 69 4.941 -2.631 -7.502 1.00 13.35 C ATOM 975 C LEU A 69 6.200 -2.580 -6.602 1.00 72.53 C ATOM 976 O LEU A 69 6.647 -1.485 -6.244 1.00 10.15 O ATOM 977 CB LEU A 69 5.237 -2.389 -9.018 1.00 21.31 C ATOM 978 CG LEU A 69 5.822 -1.000 -9.458 1.00 2.20 C ATOM 979 CD1 LEU A 69 7.362 -0.919 -9.330 1.00 20.50 C ATOM 980 CD2 LEU A 69 5.378 -0.662 -10.895 1.00 62.33 C ATOM 0 H LEU A 69 4.306 -0.702 -6.973 1.00 64.33 H new ATOM 0 HA LEU A 69 4.542 -3.644 -7.446 1.00 13.35 H new ATOM 0 HB2 LEU A 69 5.934 -3.160 -9.346 1.00 21.31 H new ATOM 0 HB3 LEU A 69 4.308 -2.545 -9.566 1.00 21.31 H new ATOM 0 HG LEU A 69 5.417 -0.258 -8.769 1.00 2.20 H new ATOM 0 HD11 LEU A 69 7.702 0.066 -9.650 1.00 20.50 H new ATOM 0 HD12 LEU A 69 7.650 -1.083 -8.292 1.00 20.50 H new ATOM 0 HD13 LEU A 69 7.820 -1.683 -9.959 1.00 20.50 H new ATOM 0 HD21 LEU A 69 5.791 0.304 -11.186 1.00 62.33 H new ATOM 0 HD22 LEU A 69 5.738 -1.431 -11.578 1.00 62.33 H new ATOM 0 HD23 LEU A 69 4.290 -0.619 -10.939 1.00 62.33 H new ATOM 992 N PRO A 70 6.754 -3.752 -6.141 1.00 31.11 N ATOM 993 CA PRO A 70 6.171 -5.102 -6.380 1.00 60.00 C ATOM 994 C PRO A 70 4.893 -5.348 -5.519 1.00 21.03 C ATOM 995 O PRO A 70 4.883 -5.009 -4.326 1.00 4.54 O ATOM 996 CB PRO A 70 7.334 -6.048 -5.993 1.00 10.13 C ATOM 997 CG PRO A 70 8.130 -5.298 -4.971 1.00 41.53 C ATOM 998 CD PRO A 70 8.013 -3.832 -5.341 1.00 44.44 C ATOM 0 HA PRO A 70 5.827 -5.248 -7.404 1.00 60.00 H new ATOM 0 HB2 PRO A 70 6.958 -6.987 -5.587 1.00 10.13 H new ATOM 0 HB3 PRO A 70 7.944 -6.297 -6.861 1.00 10.13 H new ATOM 0 HG2 PRO A 70 7.745 -5.479 -3.967 1.00 41.53 H new ATOM 0 HG3 PRO A 70 9.172 -5.619 -4.975 1.00 41.53 H new ATOM 0 HD2 PRO A 70 7.961 -3.201 -4.454 1.00 44.44 H new ATOM 0 HD3 PRO A 70 8.874 -3.498 -5.920 1.00 44.44 H new ATOM 1006 N PRO A 71 3.782 -5.904 -6.128 1.00 5.31 N ATOM 1007 CA PRO A 71 2.506 -6.138 -5.412 1.00 5.34 C ATOM 1008 C PRO A 71 2.686 -7.105 -4.227 1.00 30.11 C ATOM 1009 O PRO A 71 3.340 -8.147 -4.367 1.00 42.23 O ATOM 1010 CB PRO A 71 1.573 -6.727 -6.504 1.00 15.12 C ATOM 1011 CG PRO A 71 2.490 -7.254 -7.561 1.00 2.12 C ATOM 1012 CD PRO A 71 3.685 -6.336 -7.552 1.00 11.23 C ATOM 0 HA PRO A 71 2.103 -5.229 -4.966 1.00 5.34 H new ATOM 0 HB2 PRO A 71 0.943 -7.519 -6.099 1.00 15.12 H new ATOM 0 HB3 PRO A 71 0.906 -5.964 -6.906 1.00 15.12 H new ATOM 0 HG2 PRO A 71 2.783 -8.282 -7.349 1.00 2.12 H new ATOM 0 HG3 PRO A 71 2.004 -7.256 -8.537 1.00 2.12 H new ATOM 0 HD2 PRO A 71 4.589 -6.851 -7.878 1.00 11.23 H new ATOM 0 HD3 PRO A 71 3.544 -5.487 -8.220 1.00 11.23 H new ATOM 1020 N LEU A 72 2.103 -6.756 -3.073 1.00 31.24 N ATOM 1021 CA LEU A 72 2.298 -7.495 -1.816 1.00 73.42 C ATOM 1022 C LEU A 72 1.252 -8.621 -1.693 1.00 73.10 C ATOM 1023 O LEU A 72 0.081 -8.427 -2.033 1.00 45.43 O ATOM 1024 CB LEU A 72 2.218 -6.491 -0.629 1.00 2.15 C ATOM 1025 CG LEU A 72 3.203 -5.273 -0.707 1.00 4.24 C ATOM 1026 CD1 LEU A 72 2.959 -4.269 0.446 1.00 31.51 C ATOM 1027 CD2 LEU A 72 4.680 -5.737 -0.756 1.00 72.31 C ATOM 0 H LEU A 72 1.482 -5.952 -2.983 1.00 31.24 H new ATOM 0 HA LEU A 72 3.279 -7.969 -1.802 1.00 73.42 H new ATOM 0 HB2 LEU A 72 1.199 -6.109 -0.568 1.00 2.15 H new ATOM 0 HB3 LEU A 72 2.411 -7.033 0.296 1.00 2.15 H new ATOM 0 HG LEU A 72 2.997 -4.750 -1.641 1.00 4.24 H new ATOM 0 HD11 LEU A 72 3.660 -3.438 0.360 1.00 31.51 H new ATOM 0 HD12 LEU A 72 1.938 -3.890 0.389 1.00 31.51 H new ATOM 0 HD13 LEU A 72 3.107 -4.770 1.402 1.00 31.51 H new ATOM 0 HD21 LEU A 72 5.333 -4.866 -0.810 1.00 72.31 H new ATOM 0 HD22 LEU A 72 4.911 -6.310 0.142 1.00 72.31 H new ATOM 0 HD23 LEU A 72 4.836 -6.362 -1.635 1.00 72.31 H new ATOM 1039 N THR A 73 1.697 -9.813 -1.272 1.00 3.35 N ATOM 1040 CA THR A 73 0.819 -10.981 -1.051 1.00 75.32 C ATOM 1041 C THR A 73 0.020 -10.867 0.271 1.00 41.13 C ATOM 1042 O THR A 73 -0.975 -11.573 0.472 1.00 23.11 O ATOM 1043 CB THR A 73 1.671 -12.292 -1.049 1.00 74.13 C ATOM 1044 OG1 THR A 73 2.752 -12.165 -0.104 1.00 20.03 O ATOM 1045 CG2 THR A 73 2.240 -12.619 -2.452 1.00 14.54 C ATOM 0 H THR A 73 2.680 -10.000 -1.073 1.00 3.35 H new ATOM 0 HA THR A 73 0.098 -11.010 -1.867 1.00 75.32 H new ATOM 0 HB THR A 73 1.014 -13.113 -0.761 1.00 74.13 H new ATOM 0 HG1 THR A 73 3.284 -12.988 -0.103 1.00 20.03 H new ATOM 0 HG21 THR A 73 2.825 -13.538 -2.402 1.00 14.54 H new ATOM 0 HG22 THR A 73 1.419 -12.749 -3.156 1.00 14.54 H new ATOM 0 HG23 THR A 73 2.878 -11.800 -2.786 1.00 14.54 H new ATOM 1053 N SER A 74 0.466 -9.953 1.141 1.00 63.32 N ATOM 1054 CA SER A 74 -0.117 -9.720 2.475 1.00 34.44 C ATOM 1055 C SER A 74 0.217 -8.289 2.931 1.00 74.31 C ATOM 1056 O SER A 74 0.981 -7.576 2.258 1.00 13.42 O ATOM 1057 CB SER A 74 0.410 -10.771 3.499 1.00 12.13 C ATOM 1058 OG SER A 74 0.056 -12.100 3.125 1.00 65.54 O ATOM 0 H SER A 74 1.257 -9.342 0.937 1.00 63.32 H new ATOM 0 HA SER A 74 -1.200 -9.832 2.420 1.00 34.44 H new ATOM 0 HB2 SER A 74 1.494 -10.692 3.575 1.00 12.13 H new ATOM 0 HB3 SER A 74 0.004 -10.551 4.486 1.00 12.13 H new ATOM 0 HG SER A 74 0.405 -12.731 3.789 1.00 65.54 H new ATOM 1064 N ILE A 75 -0.376 -7.865 4.060 1.00 14.41 N ATOM 1065 CA ILE A 75 -0.038 -6.595 4.715 1.00 51.40 C ATOM 1066 C ILE A 75 1.175 -6.868 5.632 1.00 3.01 C ATOM 1067 O ILE A 75 1.034 -7.592 6.625 1.00 2.41 O ATOM 1068 CB ILE A 75 -1.239 -6.012 5.560 1.00 23.23 C ATOM 1069 CG1 ILE A 75 -2.481 -5.774 4.646 1.00 14.15 C ATOM 1070 CG2 ILE A 75 -0.816 -4.714 6.308 1.00 10.31 C ATOM 1071 CD1 ILE A 75 -3.738 -5.343 5.372 1.00 70.13 C ATOM 0 H ILE A 75 -1.102 -8.395 4.542 1.00 14.41 H new ATOM 0 HA ILE A 75 0.190 -5.847 3.956 1.00 51.40 H new ATOM 0 HB ILE A 75 -1.518 -6.743 6.318 1.00 23.23 H new ATOM 0 HG12 ILE A 75 -2.228 -5.014 3.906 1.00 14.15 H new ATOM 0 HG13 ILE A 75 -2.692 -6.693 4.100 1.00 14.15 H new ATOM 0 HG21 ILE A 75 -1.661 -4.333 6.882 1.00 10.31 H new ATOM 0 HG22 ILE A 75 0.011 -4.936 6.983 1.00 10.31 H new ATOM 0 HG23 ILE A 75 -0.501 -3.963 5.584 1.00 10.31 H new ATOM 0 HD11 ILE A 75 -4.544 -5.203 4.652 1.00 70.13 H new ATOM 0 HD12 ILE A 75 -4.024 -6.110 6.092 1.00 70.13 H new ATOM 0 HD13 ILE A 75 -3.552 -4.405 5.896 1.00 70.13 H new ATOM 1083 N PRO A 76 2.394 -6.349 5.288 1.00 11.44 N ATOM 1084 CA PRO A 76 3.625 -6.610 6.068 1.00 5.22 C ATOM 1085 C PRO A 76 3.582 -5.902 7.443 1.00 23.45 C ATOM 1086 O PRO A 76 3.768 -4.675 7.525 1.00 33.42 O ATOM 1087 CB PRO A 76 4.752 -6.064 5.145 1.00 64.02 C ATOM 1088 CG PRO A 76 4.097 -4.997 4.331 1.00 52.24 C ATOM 1089 CD PRO A 76 2.669 -5.456 4.129 1.00 2.33 C ATOM 0 HA PRO A 76 3.769 -7.662 6.315 1.00 5.22 H new ATOM 0 HB2 PRO A 76 5.581 -5.663 5.728 1.00 64.02 H new ATOM 0 HB3 PRO A 76 5.159 -6.851 4.511 1.00 64.02 H new ATOM 0 HG2 PRO A 76 4.131 -4.036 4.845 1.00 52.24 H new ATOM 0 HG3 PRO A 76 4.605 -4.866 3.376 1.00 52.24 H new ATOM 0 HD2 PRO A 76 1.980 -4.611 4.107 1.00 2.33 H new ATOM 0 HD3 PRO A 76 2.553 -5.986 3.184 1.00 2.33 H new ATOM 1097 N LYS A 77 3.228 -6.692 8.485 1.00 13.31 N ATOM 1098 CA LYS A 77 3.204 -6.269 9.905 1.00 63.21 C ATOM 1099 C LYS A 77 2.007 -5.332 10.202 1.00 70.34 C ATOM 1100 O LYS A 77 1.032 -5.739 10.862 1.00 12.40 O ATOM 1101 CB LYS A 77 4.560 -5.626 10.317 1.00 60.01 C ATOM 1102 CG LYS A 77 4.686 -5.206 11.799 1.00 2.35 C ATOM 1103 CD LYS A 77 5.975 -4.396 12.064 1.00 44.41 C ATOM 1104 CE LYS A 77 7.236 -5.156 11.625 1.00 71.51 C ATOM 1105 NZ LYS A 77 8.464 -4.344 11.811 1.00 52.31 N ATOM 0 H LYS A 77 2.945 -7.664 8.358 1.00 13.31 H new ATOM 0 HA LYS A 77 3.064 -7.161 10.516 1.00 63.21 H new ATOM 0 HB2 LYS A 77 5.359 -6.333 10.091 1.00 60.01 H new ATOM 0 HB3 LYS A 77 4.727 -4.747 9.695 1.00 60.01 H new ATOM 0 HG2 LYS A 77 3.819 -4.610 12.082 1.00 2.35 H new ATOM 0 HG3 LYS A 77 4.681 -6.095 12.429 1.00 2.35 H new ATOM 0 HD2 LYS A 77 5.921 -3.446 11.532 1.00 44.41 H new ATOM 0 HD3 LYS A 77 6.044 -4.163 13.127 1.00 44.41 H new ATOM 0 HE2 LYS A 77 7.321 -6.079 12.198 1.00 71.51 H new ATOM 0 HE3 LYS A 77 7.143 -5.439 10.576 1.00 71.51 H new ATOM 0 HZ1 LYS A 77 9.293 -4.892 11.503 1.00 52.31 H new ATOM 0 HZ2 LYS A 77 8.394 -3.474 11.245 1.00 52.31 H new ATOM 0 HZ3 LYS A 77 8.567 -4.095 12.816 1.00 52.31 H new ATOM 1119 N GLY A 78 2.081 -4.093 9.688 1.00 21.03 N ATOM 1120 CA GLY A 78 1.083 -3.051 9.950 1.00 14.54 C ATOM 1121 C GLY A 78 1.700 -1.676 9.783 1.00 60.12 C ATOM 1122 O GLY A 78 1.115 -0.789 9.146 1.00 72.23 O ATOM 0 H GLY A 78 2.839 -3.788 9.077 1.00 21.03 H new ATOM 0 HA2 GLY A 78 0.241 -3.164 9.267 1.00 14.54 H new ATOM 0 HA3 GLY A 78 0.690 -3.160 10.961 1.00 14.54 H new ATOM 1126 N GLU A 79 2.904 -1.500 10.364 1.00 52.03 N ATOM 1127 CA GLU A 79 3.726 -0.289 10.187 1.00 42.52 C ATOM 1128 C GLU A 79 4.377 -0.306 8.795 1.00 24.14 C ATOM 1129 O GLU A 79 5.547 -0.679 8.648 1.00 42.53 O ATOM 1130 CB GLU A 79 4.826 -0.193 11.280 1.00 71.34 C ATOM 1131 CG GLU A 79 4.306 -0.043 12.712 1.00 45.11 C ATOM 1132 CD GLU A 79 5.437 0.046 13.744 1.00 24.02 C ATOM 1133 OE1 GLU A 79 6.035 1.134 13.897 1.00 24.31 O ATOM 1134 OE2 GLU A 79 5.747 -0.972 14.397 1.00 15.35 O ATOM 0 H GLU A 79 3.334 -2.198 10.971 1.00 52.03 H new ATOM 0 HA GLU A 79 3.077 0.582 10.280 1.00 42.52 H new ATOM 0 HB2 GLU A 79 5.448 -1.087 11.227 1.00 71.34 H new ATOM 0 HB3 GLU A 79 5.469 0.657 11.053 1.00 71.34 H new ATOM 0 HG2 GLU A 79 3.688 0.852 12.778 1.00 45.11 H new ATOM 0 HG3 GLU A 79 3.665 -0.891 12.953 1.00 45.11 H new ATOM 1141 N TRP A 80 3.604 0.067 7.773 1.00 43.11 N ATOM 1142 CA TRP A 80 4.070 0.075 6.397 1.00 24.32 C ATOM 1143 C TRP A 80 4.351 1.535 5.984 1.00 44.01 C ATOM 1144 O TRP A 80 3.596 2.448 6.339 1.00 4.30 O ATOM 1145 CB TRP A 80 3.018 -0.598 5.474 1.00 4.31 C ATOM 1146 CG TRP A 80 3.358 -0.480 4.013 1.00 4.32 C ATOM 1147 CD1 TRP A 80 4.245 -1.232 3.294 1.00 52.12 C ATOM 1148 CD2 TRP A 80 2.831 0.494 3.111 1.00 43.53 C ATOM 1149 NE1 TRP A 80 4.294 -0.778 2.002 1.00 31.42 N ATOM 1150 CE2 TRP A 80 3.433 0.280 1.871 1.00 2.23 C ATOM 1151 CE3 TRP A 80 1.898 1.523 3.253 1.00 2.24 C ATOM 1152 CZ2 TRP A 80 3.131 1.058 0.770 1.00 3.45 C ATOM 1153 CZ3 TRP A 80 1.604 2.307 2.155 1.00 11.25 C ATOM 1154 CH2 TRP A 80 2.221 2.069 0.926 1.00 2.53 C ATOM 0 H TRP A 80 2.637 0.371 7.883 1.00 43.11 H new ATOM 0 HA TRP A 80 4.992 -0.498 6.301 1.00 24.32 H new ATOM 0 HB2 TRP A 80 2.933 -1.652 5.738 1.00 4.31 H new ATOM 0 HB3 TRP A 80 2.043 -0.145 5.652 1.00 4.31 H new ATOM 0 HD1 TRP A 80 4.820 -2.058 3.685 1.00 52.12 H new ATOM 0 HE1 TRP A 80 4.876 -1.164 1.259 1.00 31.42 H new ATOM 0 HE3 TRP A 80 1.416 1.702 4.203 1.00 2.24 H new ATOM 0 HZ2 TRP A 80 3.599 0.874 -0.186 1.00 3.45 H new ATOM 0 HZ3 TRP A 80 0.890 3.112 2.248 1.00 11.25 H new ATOM 0 HH2 TRP A 80 1.976 2.695 0.081 1.00 2.53 H new ATOM 1165 N LEU A 81 5.461 1.740 5.260 1.00 65.24 N ATOM 1166 CA LEU A 81 5.838 3.040 4.678 1.00 3.24 C ATOM 1167 C LEU A 81 5.759 2.954 3.147 1.00 32.53 C ATOM 1168 O LEU A 81 6.068 1.909 2.562 1.00 13.54 O ATOM 1169 CB LEU A 81 7.277 3.423 5.123 1.00 12.33 C ATOM 1170 CG LEU A 81 7.488 3.727 6.640 1.00 33.35 C ATOM 1171 CD1 LEU A 81 8.973 4.062 6.943 1.00 64.44 C ATOM 1172 CD2 LEU A 81 6.545 4.856 7.111 1.00 70.41 C ATOM 0 H LEU A 81 6.132 0.999 5.059 1.00 65.24 H new ATOM 0 HA LEU A 81 5.150 3.809 5.029 1.00 3.24 H new ATOM 0 HB2 LEU A 81 7.947 2.610 4.843 1.00 12.33 H new ATOM 0 HB3 LEU A 81 7.586 4.300 4.555 1.00 12.33 H new ATOM 0 HG LEU A 81 7.236 2.828 7.203 1.00 33.35 H new ATOM 0 HD11 LEU A 81 9.090 4.269 8.007 1.00 64.44 H new ATOM 0 HD12 LEU A 81 9.601 3.215 6.668 1.00 64.44 H new ATOM 0 HD13 LEU A 81 9.273 4.938 6.368 1.00 64.44 H new ATOM 0 HD21 LEU A 81 6.710 5.050 8.171 1.00 70.41 H new ATOM 0 HD22 LEU A 81 6.749 5.762 6.540 1.00 70.41 H new ATOM 0 HD23 LEU A 81 5.509 4.554 6.955 1.00 70.41 H new ATOM 1184 N CYS A 82 5.345 4.057 2.504 1.00 14.34 N ATOM 1185 CA CYS A 82 5.303 4.168 1.037 1.00 3.35 C ATOM 1186 C CYS A 82 6.738 4.125 0.453 1.00 2.12 C ATOM 1187 O CYS A 82 7.695 4.432 1.176 1.00 54.01 O ATOM 1188 CB CYS A 82 4.596 5.481 0.639 1.00 43.11 C ATOM 1189 SG CYS A 82 5.431 6.999 1.206 1.00 61.22 S ATOM 0 H CYS A 82 5.030 4.898 2.987 1.00 14.34 H new ATOM 0 HA CYS A 82 4.744 3.326 0.629 1.00 3.35 H new ATOM 0 HB2 CYS A 82 4.508 5.515 -0.447 1.00 43.11 H new ATOM 0 HB3 CYS A 82 3.583 5.468 1.041 1.00 43.11 H new ATOM 0 HG CYS A 82 4.544 7.919 1.443 1.00 61.22 H new ATOM 1194 N PRO A 83 6.931 3.755 -0.860 1.00 63.12 N ATOM 1195 CA PRO A 83 8.269 3.769 -1.512 1.00 11.53 C ATOM 1196 C PRO A 83 8.982 5.139 -1.387 1.00 21.21 C ATOM 1197 O PRO A 83 10.211 5.205 -1.348 1.00 23.14 O ATOM 1198 CB PRO A 83 7.962 3.403 -2.994 1.00 4.45 C ATOM 1199 CG PRO A 83 6.476 3.573 -3.148 1.00 54.12 C ATOM 1200 CD PRO A 83 5.893 3.251 -1.796 1.00 53.53 C ATOM 0 HA PRO A 83 8.962 3.072 -1.040 1.00 11.53 H new ATOM 0 HB2 PRO A 83 8.505 4.053 -3.680 1.00 4.45 H new ATOM 0 HB3 PRO A 83 8.266 2.380 -3.217 1.00 4.45 H new ATOM 0 HG2 PRO A 83 6.226 4.590 -3.451 1.00 54.12 H new ATOM 0 HG3 PRO A 83 6.082 2.906 -3.915 1.00 54.12 H new ATOM 0 HD2 PRO A 83 4.934 3.746 -1.641 1.00 53.53 H new ATOM 0 HD3 PRO A 83 5.723 2.181 -1.673 1.00 53.53 H new ATOM 1208 N ARG A 84 8.180 6.215 -1.268 1.00 53.23 N ATOM 1209 CA ARG A 84 8.671 7.597 -1.101 1.00 63.43 C ATOM 1210 C ARG A 84 9.272 7.787 0.308 1.00 60.24 C ATOM 1211 O ARG A 84 10.317 8.429 0.461 1.00 71.43 O ATOM 1212 CB ARG A 84 7.500 8.591 -1.348 1.00 20.45 C ATOM 1213 CG ARG A 84 6.816 8.422 -2.722 1.00 40.53 C ATOM 1214 CD ARG A 84 5.623 9.371 -2.946 1.00 14.21 C ATOM 1215 NE ARG A 84 4.966 9.083 -4.235 1.00 54.30 N ATOM 1216 CZ ARG A 84 4.969 9.877 -5.314 1.00 22.01 C ATOM 1217 NH1 ARG A 84 5.596 11.050 -5.308 1.00 64.15 N ATOM 1218 NH2 ARG A 84 4.355 9.474 -6.414 1.00 40.04 N ATOM 0 H ARG A 84 7.162 6.148 -1.285 1.00 53.23 H new ATOM 0 HA ARG A 84 9.460 7.794 -1.827 1.00 63.43 H new ATOM 0 HB2 ARG A 84 6.755 8.461 -0.563 1.00 20.45 H new ATOM 0 HB3 ARG A 84 7.877 9.610 -1.264 1.00 20.45 H new ATOM 0 HG2 ARG A 84 7.553 8.589 -3.507 1.00 40.53 H new ATOM 0 HG3 ARG A 84 6.472 7.392 -2.822 1.00 40.53 H new ATOM 0 HD2 ARG A 84 4.905 9.260 -2.133 1.00 14.21 H new ATOM 0 HD3 ARG A 84 5.966 10.405 -2.930 1.00 14.21 H new ATOM 0 HE ARG A 84 4.464 8.199 -4.312 1.00 54.30 H new ATOM 0 HH11 ARG A 84 6.088 11.361 -4.470 1.00 64.15 H new ATOM 0 HH12 ARG A 84 5.585 11.638 -6.141 1.00 64.15 H new ATOM 0 HH21 ARG A 84 3.887 8.568 -6.434 1.00 40.04 H new ATOM 0 HH22 ARG A 84 4.350 10.069 -7.242 1.00 40.04 H new ATOM 1232 N CYS A 85 8.609 7.194 1.332 1.00 71.02 N ATOM 1233 CA CYS A 85 9.097 7.216 2.736 1.00 31.50 C ATOM 1234 C CYS A 85 10.399 6.410 2.902 1.00 62.14 C ATOM 1235 O CYS A 85 11.224 6.718 3.763 1.00 25.14 O ATOM 1236 CB CYS A 85 8.035 6.690 3.725 1.00 52.44 C ATOM 1237 SG CYS A 85 6.544 7.714 3.844 1.00 44.21 S ATOM 0 H CYS A 85 7.730 6.692 1.211 1.00 71.02 H new ATOM 0 HA CYS A 85 9.300 8.261 2.969 1.00 31.50 H new ATOM 0 HB2 CYS A 85 7.745 5.683 3.425 1.00 52.44 H new ATOM 0 HB3 CYS A 85 8.486 6.611 4.714 1.00 52.44 H new ATOM 0 HG CYS A 85 5.566 7.131 3.216 1.00 44.21 H new ATOM 1242 N VAL A 86 10.549 5.368 2.074 1.00 11.42 N ATOM 1243 CA VAL A 86 11.771 4.536 2.020 1.00 52.43 C ATOM 1244 C VAL A 86 12.970 5.363 1.481 1.00 74.31 C ATOM 1245 O VAL A 86 14.089 5.225 1.984 1.00 24.33 O ATOM 1246 CB VAL A 86 11.546 3.243 1.139 1.00 14.22 C ATOM 1247 CG1 VAL A 86 12.807 2.333 1.079 1.00 43.23 C ATOM 1248 CG2 VAL A 86 10.304 2.451 1.632 1.00 54.34 C ATOM 0 H VAL A 86 9.826 5.072 1.418 1.00 11.42 H new ATOM 0 HA VAL A 86 12.001 4.212 3.035 1.00 52.43 H new ATOM 0 HB VAL A 86 11.359 3.580 0.119 1.00 14.22 H new ATOM 0 HG11 VAL A 86 12.597 1.460 0.461 1.00 43.23 H new ATOM 0 HG12 VAL A 86 13.638 2.891 0.648 1.00 43.23 H new ATOM 0 HG13 VAL A 86 13.071 2.010 2.086 1.00 43.23 H new ATOM 0 HG21 VAL A 86 10.168 1.565 1.012 1.00 54.34 H new ATOM 0 HG22 VAL A 86 10.453 2.149 2.669 1.00 54.34 H new ATOM 0 HG23 VAL A 86 9.418 3.083 1.562 1.00 54.34 H new ATOM 1258 N VAL A 87 12.710 6.238 0.485 1.00 31.31 N ATOM 1259 CA VAL A 87 13.761 7.073 -0.156 1.00 11.11 C ATOM 1260 C VAL A 87 14.160 8.283 0.739 1.00 51.15 C ATOM 1261 O VAL A 87 15.248 8.849 0.553 1.00 22.12 O ATOM 1262 CB VAL A 87 13.295 7.544 -1.599 1.00 54.15 C ATOM 1263 CG1 VAL A 87 14.350 8.438 -2.315 1.00 72.22 C ATOM 1264 CG2 VAL A 87 12.940 6.317 -2.480 1.00 50.44 C ATOM 0 H VAL A 87 11.776 6.388 0.102 1.00 31.31 H new ATOM 0 HA VAL A 87 14.653 6.458 -0.272 1.00 11.11 H new ATOM 0 HB VAL A 87 12.406 8.159 -1.457 1.00 54.15 H new ATOM 0 HG11 VAL A 87 13.975 8.728 -3.296 1.00 72.22 H new ATOM 0 HG12 VAL A 87 14.535 9.331 -1.718 1.00 72.22 H new ATOM 0 HG13 VAL A 87 15.280 7.881 -2.432 1.00 72.22 H new ATOM 0 HG21 VAL A 87 12.622 6.657 -3.466 1.00 50.44 H new ATOM 0 HG22 VAL A 87 13.816 5.676 -2.582 1.00 50.44 H new ATOM 0 HG23 VAL A 87 12.132 5.755 -2.012 1.00 50.44 H new