USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 322 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 47 GLN :FLIP amide:sc= -0.0759 F(o=-1.6,f=-0.076) USER MOD Set 1.2: A 54 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 45 SER OG : rot -82:sc= 1.26 USER MOD Set 2.2: A 57 CYS SG : rot 45:sc= 0.736 USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 CYS SG : rot 12:sc= -7.1! USER MOD Single : A 49 LYS NZ :NH3+ -177:sc= 0.0161 (180deg=0.0153) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= -0.21 F(o=-2.9!,f=-0.21) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.00321 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.0453 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 173:sc=-0.00838 (180deg=-0.0545) USER MOD Single : A 64 CYS SG : rot 180:sc= -0.371 USER MOD Single : A 67 HIS : no HD1:sc= -0.341 X(o=-0.34,f=-0.0071) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 HIS : no HD1:sc= -0.557 X(o=-0.56,f=-0.31) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 CYS SG : rot 180:sc= 0 USER MOD Single : A 83 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -2.282 3.298 -1.692 1.00 5.27 N ATOM 639 CA MET A 44 -2.952 1.988 -1.783 1.00 5.14 C ATOM 640 C MET A 44 -4.473 2.120 -1.671 1.00 4.41 C ATOM 641 O MET A 44 -5.194 1.366 -2.278 1.00 4.57 O ATOM 642 CB MET A 44 -2.385 0.908 -0.798 1.00 5.83 C ATOM 643 CG MET A 44 -2.398 1.232 0.716 1.00 6.40 C ATOM 644 SD MET A 44 -4.041 1.279 1.453 1.00 6.97 S ATOM 645 CE MET A 44 -3.640 1.661 3.164 1.00 7.62 C ATOM 0 HA MET A 44 -2.720 1.614 -2.780 1.00 5.14 H new ATOM 0 HB2 MET A 44 -2.950 -0.012 -0.948 1.00 5.83 H new ATOM 0 HB3 MET A 44 -1.355 0.700 -1.087 1.00 5.83 H new ATOM 0 HG2 MET A 44 -1.799 0.487 1.240 1.00 6.40 H new ATOM 0 HG3 MET A 44 -1.915 2.196 0.873 1.00 6.40 H new ATOM 0 HE1 MET A 44 -4.558 1.723 3.748 1.00 7.62 H new ATOM 0 HE2 MET A 44 -3.003 0.877 3.572 1.00 7.62 H new ATOM 0 HE3 MET A 44 -3.115 2.615 3.210 1.00 7.62 H new ATOM 655 N SER A 45 -4.925 3.095 -0.894 1.00 3.91 N ATOM 656 CA SER A 45 -6.324 3.384 -0.694 1.00 3.31 C ATOM 657 C SER A 45 -7.147 2.214 -0.063 1.00 3.15 C ATOM 658 O SER A 45 -7.384 2.217 1.140 1.00 3.30 O ATOM 659 CB SER A 45 -6.956 3.955 -1.957 1.00 3.27 C ATOM 660 OG SER A 45 -6.313 5.171 -2.342 1.00 3.82 O ATOM 0 H SER A 45 -4.306 3.718 -0.375 1.00 3.91 H new ATOM 0 HA SER A 45 -6.363 4.161 0.070 1.00 3.31 H new ATOM 0 HB2 SER A 45 -6.883 3.228 -2.766 1.00 3.27 H new ATOM 0 HB3 SER A 45 -8.017 4.138 -1.787 1.00 3.27 H new ATOM 0 HG SER A 45 -6.684 5.916 -1.824 1.00 3.82 H new ATOM 666 N ILE A 46 -7.543 1.228 -0.867 1.00 3.06 N ATOM 667 CA ILE A 46 -8.359 0.099 -0.384 1.00 2.90 C ATOM 668 C ILE A 46 -7.857 -1.204 -1.043 1.00 3.39 C ATOM 669 O ILE A 46 -7.436 -1.177 -2.205 1.00 3.76 O ATOM 670 CB ILE A 46 -9.869 0.309 -0.749 1.00 2.48 C ATOM 671 CG1 ILE A 46 -10.421 1.615 -0.151 1.00 2.40 C ATOM 672 CG2 ILE A 46 -10.712 -0.886 -0.312 1.00 2.38 C ATOM 673 CD1 ILE A 46 -11.896 1.865 -0.454 1.00 2.53 C ATOM 0 H ILE A 46 -7.314 1.182 -1.860 1.00 3.06 H new ATOM 0 HA ILE A 46 -8.266 0.038 0.700 1.00 2.90 H new ATOM 0 HB ILE A 46 -9.931 0.391 -1.834 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -10.282 1.594 0.930 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -9.836 2.452 -0.532 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -11.755 -0.712 -0.578 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -10.355 -1.786 -0.813 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -10.629 -1.014 0.767 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -12.207 2.805 0.003 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -12.042 1.920 -1.533 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -12.494 1.049 -0.048 1.00 2.53 H new ATOM 685 N GLN A 47 -7.891 -2.334 -0.318 1.00 3.62 N ATOM 686 CA GLN A 47 -7.393 -3.596 -0.864 1.00 4.26 C ATOM 687 C GLN A 47 -8.566 -4.567 -1.149 1.00 4.05 C ATOM 688 O GLN A 47 -9.482 -4.702 -0.348 1.00 3.59 O ATOM 689 CB GLN A 47 -6.367 -4.227 0.080 1.00 4.89 C ATOM 690 CG GLN A 47 -5.097 -4.747 -0.614 1.00 5.73 C ATOM 691 CD GLN A 47 -4.312 -3.632 -1.309 1.00 6.34 C ATOM 692 OE1 GLN A 47 -4.386 -2.426 -0.789 1.00 6.66 O flip ATOM 693 NE2 GLN A 47 -3.650 -3.859 -2.297 1.00 6.79 N flip ATOM 0 H GLN A 47 -8.254 -2.395 0.633 1.00 3.62 H new ATOM 0 HA GLN A 47 -6.892 -3.389 -1.810 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -6.080 -3.490 0.830 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -6.840 -5.053 0.610 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -4.457 -5.233 0.123 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -5.372 -5.505 -1.347 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -3.611 -4.804 -2.679 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -3.131 -3.105 -2.748 1.00 6.79 H new ATOM 702 N CYS A 48 -8.494 -5.217 -2.299 1.00 4.51 N ATOM 703 CA CYS A 48 -9.528 -6.109 -2.819 1.00 4.51 C ATOM 704 C CYS A 48 -9.586 -7.451 -2.105 1.00 4.78 C ATOM 705 O CYS A 48 -8.557 -8.036 -1.746 1.00 5.43 O ATOM 706 CB CYS A 48 -9.288 -6.356 -4.289 1.00 5.18 C ATOM 707 SG CYS A 48 -10.601 -7.250 -5.095 1.00 5.33 S ATOM 0 H CYS A 48 -7.689 -5.138 -2.920 1.00 4.51 H new ATOM 0 HA CYS A 48 -10.481 -5.608 -2.648 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -9.153 -5.398 -4.791 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -8.358 -6.912 -4.407 1.00 5.18 H new ATOM 0 HG CYS A 48 -11.638 -7.298 -4.312 1.00 5.33 H new ATOM 713 N LYS A 49 -10.814 -7.944 -1.986 1.00 4.37 N ATOM 714 CA LYS A 49 -11.166 -9.198 -1.351 1.00 4.60 C ATOM 715 C LYS A 49 -10.566 -10.380 -2.092 1.00 5.45 C ATOM 716 O LYS A 49 -10.200 -11.371 -1.490 1.00 5.91 O ATOM 717 CB LYS A 49 -12.658 -9.383 -1.484 1.00 4.03 C ATOM 718 CG LYS A 49 -13.232 -10.350 -0.487 1.00 4.13 C ATOM 719 CD LYS A 49 -14.531 -10.937 -0.950 1.00 4.80 C ATOM 720 CE LYS A 49 -14.315 -11.857 -2.137 1.00 5.08 C ATOM 721 NZ LYS A 49 -15.583 -12.463 -2.590 1.00 5.64 N ATOM 0 H LYS A 49 -11.629 -7.450 -2.350 1.00 4.37 H new ATOM 0 HA LYS A 49 -10.810 -9.162 -0.321 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -13.148 -8.417 -1.365 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -12.885 -9.734 -2.491 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -12.516 -11.152 -0.308 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -13.384 -9.841 0.464 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -14.996 -11.491 -0.135 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -15.219 -10.137 -1.225 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -13.866 -11.296 -2.956 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -13.611 -12.644 -1.866 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -15.393 -13.125 -3.369 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -16.024 -12.976 -1.800 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -16.227 -11.716 -2.920 1.00 5.64 H new ATOM 735 N VAL A 50 -10.493 -10.253 -3.428 1.00 5.76 N ATOM 736 CA VAL A 50 -10.115 -11.368 -4.315 1.00 6.62 C ATOM 737 C VAL A 50 -8.712 -11.907 -4.043 1.00 7.31 C ATOM 738 O VAL A 50 -8.423 -13.055 -4.326 1.00 7.94 O ATOM 739 CB VAL A 50 -10.243 -10.976 -5.815 1.00 6.99 C ATOM 740 CG1 VAL A 50 -11.614 -10.379 -6.087 1.00 6.73 C ATOM 741 CG2 VAL A 50 -9.142 -10.024 -6.264 1.00 7.56 C ATOM 0 H VAL A 50 -10.692 -9.382 -3.921 1.00 5.76 H new ATOM 0 HA VAL A 50 -10.822 -12.167 -4.090 1.00 6.62 H new ATOM 0 HB VAL A 50 -10.127 -11.889 -6.400 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -11.691 -10.109 -7.140 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -12.384 -11.111 -5.843 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -11.752 -9.489 -5.473 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -9.278 -9.782 -7.318 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -9.188 -9.109 -5.673 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -8.171 -10.498 -6.123 1.00 7.56 H new ATOM 751 N CYS A 51 -7.865 -11.075 -3.488 1.00 7.22 N ATOM 752 CA CYS A 51 -6.505 -11.445 -3.213 1.00 7.91 C ATOM 753 C CYS A 51 -5.868 -10.367 -2.359 1.00 7.66 C ATOM 754 O CYS A 51 -5.748 -10.521 -1.153 1.00 7.62 O ATOM 755 CB CYS A 51 -5.718 -11.664 -4.530 1.00 8.65 C ATOM 756 SG CYS A 51 -4.004 -12.172 -4.338 1.00 9.28 S ATOM 0 H CYS A 51 -8.103 -10.121 -3.215 1.00 7.22 H new ATOM 0 HA CYS A 51 -6.483 -12.389 -2.668 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -6.237 -12.418 -5.121 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -5.741 -10.738 -5.104 1.00 8.65 H new ATOM 0 HG CYS A 51 -3.462 -12.323 -5.510 1.00 9.28 H new ATOM 762 N MET A 52 -5.522 -9.250 -2.996 1.00 7.53 N ATOM 763 CA MET A 52 -4.914 -8.099 -2.336 1.00 7.36 C ATOM 764 C MET A 52 -4.678 -7.044 -3.397 1.00 7.19 C ATOM 765 O MET A 52 -3.559 -6.713 -3.709 1.00 7.51 O ATOM 766 CB MET A 52 -3.571 -8.503 -1.669 1.00 8.14 C ATOM 767 CG MET A 52 -2.913 -7.427 -0.801 1.00 8.25 C ATOM 768 SD MET A 52 -1.366 -7.986 -0.042 1.00 9.18 S ATOM 769 CE MET A 52 -0.904 -6.532 0.886 1.00 9.44 C ATOM 0 H MET A 52 -5.658 -9.118 -3.998 1.00 7.53 H new ATOM 0 HA MET A 52 -5.568 -7.717 -1.552 1.00 7.36 H new ATOM 0 HB2 MET A 52 -3.743 -9.386 -1.053 1.00 8.14 H new ATOM 0 HB3 MET A 52 -2.870 -8.792 -2.452 1.00 8.14 H new ATOM 0 HG2 MET A 52 -2.715 -6.545 -1.411 1.00 8.25 H new ATOM 0 HG3 MET A 52 -3.608 -7.124 -0.018 1.00 8.25 H new ATOM 0 HE1 MET A 52 0.033 -6.718 1.411 1.00 9.44 H new ATOM 0 HE2 MET A 52 -0.777 -5.691 0.205 1.00 9.44 H new ATOM 0 HE3 MET A 52 -1.685 -6.298 1.609 1.00 9.44 H new ATOM 779 N GLN A 53 -5.752 -6.596 -4.024 1.00 6.77 N ATOM 780 CA GLN A 53 -5.639 -5.629 -5.140 1.00 6.78 C ATOM 781 C GLN A 53 -6.081 -4.286 -4.679 1.00 5.99 C ATOM 782 O GLN A 53 -6.397 -4.134 -3.537 1.00 5.51 O ATOM 783 CB GLN A 53 -6.452 -6.088 -6.328 1.00 7.00 C ATOM 784 CG GLN A 53 -6.102 -7.484 -6.733 1.00 7.73 C ATOM 785 CD GLN A 53 -4.631 -7.640 -7.125 1.00 8.54 C ATOM 786 OE1 GLN A 53 -3.774 -7.952 -6.156 1.00 9.11 O flip ATOM 787 NE2 GLN A 53 -4.269 -7.479 -8.275 1.00 8.65 N flip ATOM 0 H GLN A 53 -6.707 -6.872 -3.795 1.00 6.77 H new ATOM 0 HA GLN A 53 -4.598 -5.568 -5.457 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -7.513 -6.035 -6.085 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -6.283 -5.413 -7.167 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -6.327 -8.163 -5.910 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -6.730 -7.781 -7.573 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -4.950 -7.240 -8.995 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -3.284 -7.583 -8.519 1.00 8.65 H new ATOM 796 N THR A 54 -6.158 -3.349 -5.538 1.00 5.92 N ATOM 797 CA THR A 54 -6.375 -2.018 -5.094 1.00 5.23 C ATOM 798 C THR A 54 -7.661 -1.363 -5.653 1.00 5.04 C ATOM 799 O THR A 54 -8.057 -1.589 -6.791 1.00 5.63 O ATOM 800 CB THR A 54 -5.109 -1.197 -5.417 1.00 5.45 C ATOM 801 OG1 THR A 54 -3.971 -1.745 -4.732 1.00 4.93 O ATOM 802 CG2 THR A 54 -5.244 0.271 -5.125 1.00 5.93 C ATOM 0 H THR A 54 -6.076 -3.469 -6.548 1.00 5.92 H new ATOM 0 HA THR A 54 -6.548 -2.040 -4.018 1.00 5.23 H new ATOM 0 HB THR A 54 -4.964 -1.275 -6.495 1.00 5.45 H new ATOM 0 HG1 THR A 54 -3.174 -1.216 -4.946 1.00 4.93 H new ATOM 0 HG21 THR A 54 -4.314 0.779 -5.378 1.00 5.93 H new ATOM 0 HG22 THR A 54 -6.058 0.687 -5.719 1.00 5.93 H new ATOM 0 HG23 THR A 54 -5.459 0.413 -4.066 1.00 5.93 H new ATOM 810 N PHE A 55 -8.282 -0.585 -4.795 1.00 4.34 N ATOM 811 CA PHE A 55 -9.450 0.227 -5.080 1.00 4.27 C ATOM 812 C PHE A 55 -9.189 1.637 -4.578 1.00 3.93 C ATOM 813 O PHE A 55 -8.190 1.881 -3.906 1.00 3.54 O ATOM 814 CB PHE A 55 -10.736 -0.334 -4.429 1.00 3.91 C ATOM 815 CG PHE A 55 -11.269 -1.577 -5.057 1.00 4.29 C ATOM 816 CD1 PHE A 55 -12.185 -1.486 -6.089 1.00 4.83 C ATOM 817 CD2 PHE A 55 -10.882 -2.830 -4.621 1.00 4.24 C ATOM 818 CE1 PHE A 55 -12.703 -2.609 -6.688 1.00 5.27 C ATOM 819 CE2 PHE A 55 -11.400 -3.954 -5.222 1.00 4.63 C ATOM 820 CZ PHE A 55 -12.307 -3.847 -6.255 1.00 5.13 C ATOM 0 H PHE A 55 -7.971 -0.495 -3.828 1.00 4.34 H new ATOM 0 HA PHE A 55 -9.615 0.221 -6.157 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -10.535 -0.534 -3.377 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -11.509 0.434 -4.466 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -12.500 -0.511 -6.432 1.00 4.83 H new ATOM 0 HD2 PHE A 55 -10.175 -2.927 -3.811 1.00 4.24 H new ATOM 0 HE1 PHE A 55 -13.416 -2.516 -7.494 1.00 5.27 H new ATOM 0 HE2 PHE A 55 -11.093 -4.931 -4.881 1.00 4.63 H new ATOM 0 HZ PHE A 55 -12.704 -4.736 -6.721 1.00 5.13 H new ATOM 830 N ILE A 56 -10.079 2.554 -4.879 1.00 4.24 N ATOM 831 CA ILE A 56 -9.869 3.938 -4.524 1.00 4.10 C ATOM 832 C ILE A 56 -10.638 4.331 -3.272 1.00 3.68 C ATOM 833 O ILE A 56 -11.793 3.954 -3.094 1.00 3.75 O ATOM 834 CB ILE A 56 -10.227 4.893 -5.705 1.00 4.78 C ATOM 835 CG1 ILE A 56 -9.946 6.368 -5.364 1.00 4.73 C ATOM 836 CG2 ILE A 56 -11.663 4.700 -6.184 1.00 5.23 C ATOM 837 CD1 ILE A 56 -8.493 6.653 -5.060 1.00 4.53 C ATOM 0 H ILE A 56 -10.954 2.367 -5.368 1.00 4.24 H new ATOM 0 HA ILE A 56 -8.806 4.044 -4.307 1.00 4.10 H new ATOM 0 HB ILE A 56 -9.570 4.620 -6.531 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -10.263 6.992 -6.200 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -10.551 6.655 -4.504 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -11.867 5.385 -7.007 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -11.798 3.674 -6.525 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -12.351 4.903 -5.363 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -8.370 7.711 -4.829 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -8.176 6.056 -4.205 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -7.883 6.398 -5.927 1.00 4.53 H new ATOM 849 N CYS A 57 -9.985 5.075 -2.412 1.00 3.44 N ATOM 850 CA CYS A 57 -10.605 5.567 -1.235 1.00 3.38 C ATOM 851 C CYS A 57 -11.264 6.911 -1.509 1.00 3.93 C ATOM 852 O CYS A 57 -10.700 7.974 -1.238 1.00 4.21 O ATOM 853 CB CYS A 57 -9.616 5.650 -0.054 1.00 3.28 C ATOM 854 SG CYS A 57 -8.155 6.695 -0.362 1.00 4.03 S ATOM 0 H CYS A 57 -9.009 5.349 -2.521 1.00 3.44 H new ATOM 0 HA CYS A 57 -11.380 4.858 -0.942 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -10.144 6.034 0.819 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -9.281 4.643 0.194 1.00 3.28 H new ATOM 0 HG CYS A 57 -8.528 7.810 -0.916 1.00 4.03 H new ATOM 860 N THR A 58 -12.412 6.853 -2.147 1.00 4.31 N ATOM 861 CA THR A 58 -13.234 8.023 -2.387 1.00 5.03 C ATOM 862 C THR A 58 -13.808 8.573 -1.026 1.00 5.13 C ATOM 863 O THR A 58 -14.396 9.647 -0.949 1.00 5.79 O ATOM 864 CB THR A 58 -14.386 7.622 -3.326 1.00 5.61 C ATOM 865 OG1 THR A 58 -13.845 6.843 -4.405 1.00 6.01 O ATOM 866 CG2 THR A 58 -15.045 8.854 -3.913 1.00 5.89 C ATOM 0 H THR A 58 -12.806 5.988 -2.517 1.00 4.31 H new ATOM 0 HA THR A 58 -12.636 8.810 -2.846 1.00 5.03 H new ATOM 0 HB THR A 58 -15.124 7.054 -2.761 1.00 5.61 H new ATOM 0 HG1 THR A 58 -14.568 6.578 -5.012 1.00 6.01 H new ATOM 0 HG21 THR A 58 -15.857 8.552 -4.574 1.00 5.89 H new ATOM 0 HG22 THR A 58 -15.443 9.472 -3.108 1.00 5.89 H new ATOM 0 HG23 THR A 58 -14.309 9.425 -4.479 1.00 5.89 H new ATOM 874 N THR A 59 -13.620 7.803 0.013 1.00 4.66 N ATOM 875 CA THR A 59 -14.024 8.122 1.360 1.00 4.98 C ATOM 876 C THR A 59 -12.990 7.411 2.257 1.00 4.60 C ATOM 877 O THR A 59 -12.185 6.638 1.726 1.00 4.34 O ATOM 878 CB THR A 59 -15.480 7.604 1.619 1.00 5.47 C ATOM 879 OG1 THR A 59 -16.334 8.122 0.590 1.00 6.19 O ATOM 880 CG2 THR A 59 -16.024 8.104 2.951 1.00 5.90 C ATOM 0 H THR A 59 -13.161 6.895 -0.058 1.00 4.66 H new ATOM 0 HA THR A 59 -14.047 9.194 1.558 1.00 4.98 H new ATOM 0 HB THR A 59 -15.455 6.514 1.628 1.00 5.47 H new ATOM 0 HG1 THR A 59 -17.250 7.806 0.736 1.00 6.19 H new ATOM 0 HG21 THR A 59 -17.036 7.725 3.096 1.00 5.90 H new ATOM 0 HG22 THR A 59 -15.385 7.752 3.760 1.00 5.90 H new ATOM 0 HG23 THR A 59 -16.042 9.194 2.951 1.00 5.90 H new ATOM 888 N SER A 60 -13.013 7.613 3.569 1.00 4.93 N ATOM 889 CA SER A 60 -11.988 7.075 4.465 1.00 5.08 C ATOM 890 C SER A 60 -12.159 5.553 4.718 1.00 4.91 C ATOM 891 O SER A 60 -11.608 5.012 5.686 1.00 5.44 O ATOM 892 CB SER A 60 -12.058 7.851 5.785 1.00 5.82 C ATOM 893 OG SER A 60 -12.012 9.244 5.518 1.00 6.47 O ATOM 0 H SER A 60 -13.738 8.151 4.043 1.00 4.93 H new ATOM 0 HA SER A 60 -11.012 7.197 3.995 1.00 5.08 H new ATOM 0 HB2 SER A 60 -12.976 7.602 6.317 1.00 5.82 H new ATOM 0 HB3 SER A 60 -11.228 7.566 6.431 1.00 5.82 H new ATOM 0 HG SER A 60 -12.058 9.740 6.362 1.00 6.47 H new ATOM 899 N GLU A 61 -12.892 4.880 3.802 1.00 4.39 N ATOM 900 CA GLU A 61 -13.241 3.427 3.823 1.00 4.24 C ATOM 901 C GLU A 61 -14.149 3.084 5.007 1.00 4.81 C ATOM 902 O GLU A 61 -15.196 2.481 4.837 1.00 4.86 O ATOM 903 CB GLU A 61 -12.016 2.508 3.864 1.00 4.06 C ATOM 904 CG GLU A 61 -12.396 1.054 3.605 1.00 4.21 C ATOM 905 CD GLU A 61 -11.324 0.050 3.943 1.00 4.27 C ATOM 906 OE1 GLU A 61 -10.183 0.212 3.549 1.00 4.60 O ATOM 907 OE2 GLU A 61 -11.659 -0.921 4.670 1.00 4.34 O ATOM 0 H GLU A 61 -13.279 5.352 2.985 1.00 4.39 H new ATOM 0 HA GLU A 61 -13.766 3.250 2.885 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -11.291 2.834 3.118 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -11.531 2.590 4.837 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -13.290 0.818 4.183 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -12.658 0.944 2.553 1.00 4.21 H new ATOM 914 N VAL A 62 -13.727 3.475 6.194 1.00 5.34 N ATOM 915 CA VAL A 62 -14.424 3.203 7.421 1.00 6.05 C ATOM 916 C VAL A 62 -15.858 3.686 7.417 1.00 6.40 C ATOM 917 O VAL A 62 -16.725 2.974 7.849 1.00 6.81 O ATOM 918 CB VAL A 62 -13.660 3.723 8.652 1.00 6.66 C ATOM 919 CG1 VAL A 62 -12.363 2.949 8.811 1.00 7.23 C ATOM 920 CG2 VAL A 62 -13.354 5.211 8.532 1.00 7.09 C ATOM 0 H VAL A 62 -12.866 4.005 6.327 1.00 5.34 H new ATOM 0 HA VAL A 62 -14.467 2.116 7.494 1.00 6.05 H new ATOM 0 HB VAL A 62 -14.292 3.577 9.528 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -11.823 3.318 9.683 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -12.585 1.890 8.944 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -11.748 3.082 7.921 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -12.814 5.544 9.418 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -12.742 5.386 7.647 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -14.287 5.768 8.444 1.00 7.09 H new ATOM 930 N LYS A 63 -16.090 4.872 6.887 1.00 6.35 N ATOM 931 CA LYS A 63 -17.450 5.434 6.793 1.00 6.86 C ATOM 932 C LYS A 63 -18.340 4.493 5.942 1.00 6.61 C ATOM 933 O LYS A 63 -19.536 4.286 6.219 1.00 7.11 O ATOM 934 CB LYS A 63 -17.354 6.885 6.211 1.00 7.01 C ATOM 935 CG LYS A 63 -18.666 7.717 6.104 1.00 7.83 C ATOM 936 CD LYS A 63 -19.591 7.246 4.977 1.00 8.08 C ATOM 937 CE LYS A 63 -20.903 8.030 4.933 1.00 8.93 C ATOM 938 NZ LYS A 63 -20.704 9.495 4.763 1.00 9.36 N ATOM 0 H LYS A 63 -15.360 5.477 6.510 1.00 6.35 H new ATOM 0 HA LYS A 63 -17.919 5.505 7.774 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -16.652 7.446 6.827 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -16.919 6.817 5.214 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -19.202 7.662 7.052 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -18.412 8.765 5.942 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -19.077 7.350 4.022 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -19.809 6.186 5.108 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -21.516 7.655 4.113 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -21.458 7.849 5.854 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -21.625 9.956 4.622 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -20.248 9.884 5.613 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -20.099 9.669 3.935 1.00 9.36 H new ATOM 952 N CYS A 64 -17.727 3.895 4.945 1.00 5.90 N ATOM 953 CA CYS A 64 -18.401 2.975 4.068 1.00 5.63 C ATOM 954 C CYS A 64 -18.632 1.659 4.828 1.00 5.60 C ATOM 955 O CYS A 64 -19.674 1.017 4.689 1.00 5.71 O ATOM 956 CB CYS A 64 -17.542 2.741 2.822 1.00 4.97 C ATOM 957 SG CYS A 64 -17.054 4.267 1.975 1.00 4.95 S ATOM 0 H CYS A 64 -16.742 4.037 4.722 1.00 5.90 H new ATOM 0 HA CYS A 64 -19.362 3.379 3.750 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -16.645 2.192 3.108 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -18.093 2.110 2.125 1.00 4.97 H new ATOM 0 HG CYS A 64 -16.329 3.974 0.936 1.00 4.95 H new ATOM 963 N ARG A 65 -17.650 1.296 5.676 1.00 5.62 N ATOM 964 CA ARG A 65 -17.721 0.090 6.496 1.00 5.84 C ATOM 965 C ARG A 65 -18.924 0.127 7.406 1.00 6.60 C ATOM 966 O ARG A 65 -19.617 -0.867 7.539 1.00 6.69 O ATOM 967 CB ARG A 65 -16.471 -0.113 7.370 1.00 5.99 C ATOM 968 CG ARG A 65 -15.152 -0.334 6.643 1.00 5.98 C ATOM 969 CD ARG A 65 -14.036 -0.561 7.666 1.00 6.32 C ATOM 970 NE ARG A 65 -12.736 -0.834 7.050 1.00 6.70 N ATOM 971 CZ ARG A 65 -11.624 -1.200 7.706 1.00 7.13 C ATOM 972 NH1 ARG A 65 -11.636 -1.358 9.018 1.00 7.25 N ATOM 973 NH2 ARG A 65 -10.511 -1.437 7.026 1.00 7.69 N ATOM 0 H ARG A 65 -16.793 1.834 5.805 1.00 5.62 H new ATOM 0 HA ARG A 65 -17.795 -0.739 5.793 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -16.362 0.760 8.014 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -16.647 -0.969 8.021 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -15.231 -1.194 5.978 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -14.919 0.530 6.020 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -13.951 0.319 8.303 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -14.308 -1.396 8.311 1.00 6.32 H new ATOM 0 HE ARG A 65 -12.670 -0.738 6.037 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -12.497 -1.202 9.543 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -10.785 -1.636 9.506 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -10.503 -1.341 6.011 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -9.662 -1.716 7.518 1.00 7.69 H new ATOM 987 N GLU A 66 -19.159 1.285 7.999 1.00 7.20 N ATOM 988 CA GLU A 66 -20.246 1.492 8.959 1.00 8.03 C ATOM 989 C GLU A 66 -21.579 1.183 8.304 1.00 8.03 C ATOM 990 O GLU A 66 -22.433 0.473 8.856 1.00 8.42 O ATOM 991 CB GLU A 66 -20.259 2.956 9.431 1.00 8.67 C ATOM 992 CG GLU A 66 -18.895 3.476 9.816 1.00 8.45 C ATOM 993 CD GLU A 66 -18.891 4.895 10.336 1.00 9.17 C ATOM 994 OE1 GLU A 66 -19.013 5.830 9.520 1.00 9.24 O ATOM 995 OE2 GLU A 66 -18.833 5.083 11.582 1.00 9.78 O ATOM 0 H GLU A 66 -18.599 2.120 7.830 1.00 7.20 H new ATOM 0 HA GLU A 66 -20.088 0.830 9.810 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -20.667 3.582 8.637 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -20.929 3.048 10.286 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -18.472 2.822 10.578 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -18.239 3.419 8.947 1.00 8.45 H new ATOM 1002 N HIS A 67 -21.745 1.690 7.101 1.00 7.64 N ATOM 1003 CA HIS A 67 -23.000 1.499 6.379 1.00 7.74 C ATOM 1004 C HIS A 67 -23.071 0.056 5.829 1.00 7.19 C ATOM 1005 O HIS A 67 -24.156 -0.497 5.617 1.00 7.42 O ATOM 1006 CB HIS A 67 -23.157 2.562 5.256 1.00 7.65 C ATOM 1007 CG HIS A 67 -24.487 2.548 4.534 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -25.379 3.605 4.553 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -25.042 1.625 3.742 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -26.418 3.309 3.796 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -26.230 2.111 3.298 1.00 8.28 N ATOM 0 H HIS A 67 -21.040 2.232 6.601 1.00 7.64 H new ATOM 0 HA HIS A 67 -23.836 1.638 7.064 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -23.009 3.550 5.691 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -22.363 2.413 4.524 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -24.620 0.661 3.498 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -27.274 3.943 3.618 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -26.874 1.622 2.676 1.00 8.28 H new ATOM 1020 N ALA A 68 -21.919 -0.548 5.634 1.00 6.53 N ATOM 1021 CA ALA A 68 -21.839 -1.907 5.122 1.00 6.01 C ATOM 1022 C ALA A 68 -22.159 -2.912 6.183 1.00 6.43 C ATOM 1023 O ALA A 68 -22.893 -3.834 5.925 1.00 6.43 O ATOM 1024 CB ALA A 68 -20.495 -2.188 4.532 1.00 5.28 C ATOM 0 H ALA A 68 -21.014 -0.118 5.823 1.00 6.53 H new ATOM 0 HA ALA A 68 -22.586 -1.995 4.333 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -20.468 -3.212 4.159 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -20.307 -1.497 3.710 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -19.728 -2.061 5.296 1.00 5.28 H new ATOM 1030 N GLU A 69 -21.626 -2.734 7.389 1.00 6.88 N ATOM 1031 CA GLU A 69 -21.910 -3.668 8.468 1.00 7.44 C ATOM 1032 C GLU A 69 -23.374 -3.545 8.902 1.00 8.10 C ATOM 1033 O GLU A 69 -23.936 -4.457 9.514 1.00 8.50 O ATOM 1034 CB GLU A 69 -20.942 -3.507 9.652 1.00 7.93 C ATOM 1035 CG GLU A 69 -21.014 -2.186 10.381 1.00 7.64 C ATOM 1036 CD GLU A 69 -20.086 -2.163 11.560 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -20.468 -2.695 12.634 1.00 7.78 O ATOM 1038 OE2 GLU A 69 -18.958 -1.626 11.442 1.00 7.77 O ATOM 0 H GLU A 69 -21.005 -1.964 7.639 1.00 6.88 H new ATOM 0 HA GLU A 69 -21.750 -4.677 8.088 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -21.135 -4.307 10.367 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -19.924 -3.645 9.287 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -20.757 -1.377 9.698 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -22.036 -2.008 10.716 1.00 7.64 H new ATOM 1045 N ALA A 70 -23.978 -2.416 8.541 1.00 8.29 N ATOM 1046 CA ALA A 70 -25.387 -2.162 8.771 1.00 8.98 C ATOM 1047 C ALA A 70 -26.251 -3.062 7.886 1.00 8.74 C ATOM 1048 O ALA A 70 -27.362 -3.420 8.251 1.00 9.31 O ATOM 1049 CB ALA A 70 -25.708 -0.705 8.457 1.00 9.41 C ATOM 0 H ALA A 70 -23.494 -1.648 8.077 1.00 8.29 H new ATOM 0 HA ALA A 70 -25.605 -2.375 9.818 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -26.768 -0.520 8.632 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -25.115 -0.055 9.101 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -25.470 -0.497 7.414 1.00 9.41 H new ATOM 1055 N LYS A 71 -25.725 -3.424 6.725 1.00 7.94 N ATOM 1056 CA LYS A 71 -26.486 -4.189 5.749 1.00 7.72 C ATOM 1057 C LYS A 71 -25.752 -5.417 5.288 1.00 7.00 C ATOM 1058 O LYS A 71 -26.056 -6.509 5.728 1.00 7.10 O ATOM 1059 CB LYS A 71 -26.866 -3.296 4.555 1.00 7.70 C ATOM 1060 CG LYS A 71 -27.827 -2.185 4.902 1.00 8.55 C ATOM 1061 CD LYS A 71 -29.132 -2.762 5.473 1.00 9.28 C ATOM 1062 CE LYS A 71 -30.146 -1.685 5.829 1.00 10.04 C ATOM 1063 NZ LYS A 71 -31.404 -2.286 6.343 1.00 10.32 N ATOM 0 H LYS A 71 -24.773 -3.200 6.436 1.00 7.94 H new ATOM 0 HA LYS A 71 -27.396 -4.533 6.240 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -25.959 -2.860 4.137 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -27.310 -3.917 3.777 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -27.370 -1.514 5.630 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -28.043 -1.592 4.013 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -29.572 -3.443 4.745 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -28.906 -3.350 6.363 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -29.724 -1.018 6.581 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -30.362 -1.079 4.949 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -32.079 -1.530 6.578 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -31.816 -2.904 5.615 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -31.199 -2.845 7.196 1.00 10.32 H new ATOM 1077 N HIS A 72 -24.765 -5.202 4.423 1.00 6.33 N ATOM 1078 CA HIS A 72 -23.973 -6.253 3.762 1.00 5.62 C ATOM 1079 C HIS A 72 -24.808 -7.486 3.335 1.00 5.65 C ATOM 1080 O HIS A 72 -24.582 -8.592 3.822 1.00 5.60 O ATOM 1081 CB HIS A 72 -22.683 -6.640 4.556 1.00 5.47 C ATOM 1082 CG HIS A 72 -22.898 -7.273 5.929 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -22.770 -8.622 6.163 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -23.197 -6.719 7.123 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -22.985 -8.866 7.440 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -23.241 -7.728 8.036 1.00 7.47 N ATOM 0 H HIS A 72 -24.479 -4.262 4.149 1.00 6.33 H new ATOM 0 HA HIS A 72 -23.629 -5.802 2.831 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -22.101 -7.332 3.947 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -22.078 -5.742 4.684 1.00 5.47 H new ATOM 0 HD2 HIS A 72 -23.369 -5.671 7.318 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -22.955 -9.836 7.913 1.00 7.21 H new ATOM 0 HE2 HIS A 72 -23.442 -7.615 9.030 1.00 7.47 H new ATOM 1095 N PRO A 73 -25.819 -7.293 2.449 1.00 5.90 N ATOM 1096 CA PRO A 73 -26.687 -8.386 1.998 1.00 6.06 C ATOM 1097 C PRO A 73 -25.900 -9.516 1.304 1.00 5.49 C ATOM 1098 O PRO A 73 -26.042 -10.675 1.665 1.00 5.49 O ATOM 1099 CB PRO A 73 -27.654 -7.683 1.033 1.00 6.60 C ATOM 1100 CG PRO A 73 -27.640 -6.269 1.479 1.00 6.81 C ATOM 1101 CD PRO A 73 -26.223 -6.007 1.862 1.00 6.21 C ATOM 0 HA PRO A 73 -27.193 -8.889 2.822 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -27.325 -7.779 -0.002 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -28.655 -8.110 1.090 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -27.965 -5.599 0.683 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -28.313 -6.113 2.322 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -25.610 -5.742 1.000 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -26.139 -5.188 2.577 1.00 6.21 H new ATOM 1109 N LYS A 74 -25.067 -9.164 0.318 1.00 5.12 N ATOM 1110 CA LYS A 74 -24.234 -10.174 -0.366 1.00 4.75 C ATOM 1111 C LYS A 74 -23.055 -9.574 -1.144 1.00 4.46 C ATOM 1112 O LYS A 74 -22.005 -10.204 -1.224 1.00 4.75 O ATOM 1113 CB LYS A 74 -25.035 -11.185 -1.275 1.00 5.23 C ATOM 1114 CG LYS A 74 -25.863 -10.607 -2.446 1.00 5.74 C ATOM 1115 CD LYS A 74 -27.085 -9.837 -1.974 1.00 6.36 C ATOM 1116 CE LYS A 74 -27.995 -9.425 -3.129 1.00 6.91 C ATOM 1117 NZ LYS A 74 -29.257 -8.805 -2.635 1.00 7.32 N ATOM 0 H LYS A 74 -24.949 -8.210 -0.023 1.00 5.12 H new ATOM 0 HA LYS A 74 -23.828 -10.754 0.463 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -24.323 -11.898 -1.690 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -25.712 -11.748 -0.633 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -25.231 -9.949 -3.042 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -26.180 -11.421 -3.098 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -27.649 -10.451 -1.272 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -26.764 -8.947 -1.433 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -27.470 -8.720 -3.774 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -28.231 -10.298 -3.737 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -29.852 -8.537 -3.445 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -29.769 -9.487 -2.040 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -29.032 -7.958 -2.075 1.00 7.32 H new ATOM 1131 N ALA A 75 -23.239 -8.342 -1.688 1.00 4.19 N ATOM 1132 CA ALA A 75 -22.233 -7.657 -2.534 1.00 4.02 C ATOM 1133 C ALA A 75 -22.141 -8.350 -3.907 1.00 4.43 C ATOM 1134 O ALA A 75 -21.782 -9.510 -4.007 1.00 4.52 O ATOM 1135 CB ALA A 75 -20.857 -7.562 -1.845 1.00 3.36 C ATOM 0 H ALA A 75 -24.091 -7.798 -1.550 1.00 4.19 H new ATOM 0 HA ALA A 75 -22.563 -6.630 -2.687 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -20.154 -7.052 -2.504 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -20.954 -7.002 -0.915 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -20.489 -8.565 -1.628 1.00 3.36 H new ATOM 1141 N ASP A 76 -22.485 -7.634 -4.948 1.00 5.01 N ATOM 1142 CA ASP A 76 -22.560 -8.217 -6.294 1.00 5.63 C ATOM 1143 C ASP A 76 -21.367 -7.803 -7.137 1.00 5.81 C ATOM 1144 O ASP A 76 -20.398 -8.532 -7.256 1.00 5.63 O ATOM 1145 CB ASP A 76 -23.849 -7.781 -6.961 1.00 6.39 C ATOM 1146 CG ASP A 76 -24.045 -8.395 -8.322 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -24.449 -9.561 -8.382 1.00 6.80 O ATOM 1148 OD2 ASP A 76 -23.773 -7.706 -9.327 1.00 6.82 O ATOM 0 H ASP A 76 -22.721 -6.643 -4.904 1.00 5.01 H new ATOM 0 HA ASP A 76 -22.544 -9.303 -6.204 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -24.691 -8.050 -6.323 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -23.854 -6.695 -7.054 1.00 6.39 H new ATOM 1153 N VAL A 77 -21.419 -6.609 -7.695 1.00 6.30 N ATOM 1154 CA VAL A 77 -20.297 -6.087 -8.449 1.00 6.58 C ATOM 1155 C VAL A 77 -19.278 -5.510 -7.489 1.00 5.93 C ATOM 1156 O VAL A 77 -18.113 -5.348 -7.813 1.00 6.00 O ATOM 1157 CB VAL A 77 -20.722 -5.055 -9.532 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -21.602 -5.720 -10.570 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -21.443 -3.856 -8.910 1.00 7.55 C ATOM 0 H VAL A 77 -22.223 -5.984 -7.641 1.00 6.30 H new ATOM 0 HA VAL A 77 -19.846 -6.912 -9.001 1.00 6.58 H new ATOM 0 HB VAL A 77 -19.819 -4.684 -10.016 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -21.893 -4.988 -11.323 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -21.053 -6.532 -11.047 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -22.494 -6.120 -10.088 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -21.726 -3.154 -9.695 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -22.337 -4.199 -8.390 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -20.779 -3.360 -8.202 1.00 7.55 H new ATOM 1169 N VAL A 78 -19.735 -5.251 -6.282 1.00 5.38 N ATOM 1170 CA VAL A 78 -18.888 -4.779 -5.227 1.00 4.74 C ATOM 1171 C VAL A 78 -18.457 -5.959 -4.350 1.00 4.00 C ATOM 1172 O VAL A 78 -17.905 -5.774 -3.295 1.00 3.42 O ATOM 1173 CB VAL A 78 -19.569 -3.677 -4.354 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -19.901 -2.448 -5.192 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -20.809 -4.206 -3.652 1.00 4.70 C ATOM 0 H VAL A 78 -20.712 -5.365 -6.012 1.00 5.38 H new ATOM 0 HA VAL A 78 -18.015 -4.318 -5.689 1.00 4.74 H new ATOM 0 HB VAL A 78 -18.857 -3.383 -3.583 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -20.374 -1.695 -4.562 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -18.985 -2.040 -5.619 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -20.582 -2.729 -5.996 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -21.256 -3.411 -3.054 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -21.529 -4.550 -4.395 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -20.533 -5.037 -3.003 1.00 4.70 H new ATOM 1185 N ALA A 79 -18.707 -7.193 -4.831 1.00 4.18 N ATOM 1186 CA ALA A 79 -18.326 -8.445 -4.110 1.00 3.76 C ATOM 1187 C ALA A 79 -16.812 -8.536 -3.877 1.00 3.69 C ATOM 1188 O ALA A 79 -16.323 -9.390 -3.114 1.00 3.56 O ATOM 1189 CB ALA A 79 -18.792 -9.658 -4.890 1.00 4.24 C ATOM 0 H ALA A 79 -19.174 -7.360 -5.722 1.00 4.18 H new ATOM 0 HA ALA A 79 -18.815 -8.420 -3.136 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -18.509 -10.565 -4.356 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -19.876 -9.625 -5.001 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -18.327 -9.658 -5.876 1.00 4.24 H new ATOM 1195 N CYS A 80 -16.089 -7.682 -4.550 1.00 4.00 N ATOM 1196 CA CYS A 80 -14.658 -7.600 -4.448 1.00 4.07 C ATOM 1197 C CYS A 80 -14.234 -6.741 -3.264 1.00 3.33 C ATOM 1198 O CYS A 80 -13.051 -6.680 -2.937 1.00 3.38 O ATOM 1199 CB CYS A 80 -14.111 -7.090 -5.761 1.00 4.73 C ATOM 1200 SG CYS A 80 -14.437 -8.181 -7.170 1.00 5.60 S ATOM 0 H CYS A 80 -16.490 -7.007 -5.201 1.00 4.00 H new ATOM 0 HA CYS A 80 -14.242 -8.589 -4.258 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -14.542 -6.110 -5.966 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -13.034 -6.950 -5.664 1.00 4.73 H new ATOM 0 HG CYS A 80 -13.933 -7.659 -8.249 1.00 5.60 H new ATOM 1206 N PHE A 81 -15.197 -6.082 -2.649 1.00 2.86 N ATOM 1207 CA PHE A 81 -15.001 -5.423 -1.391 1.00 2.27 C ATOM 1208 C PHE A 81 -16.379 -5.027 -0.838 1.00 2.17 C ATOM 1209 O PHE A 81 -16.847 -3.922 -1.050 1.00 2.52 O ATOM 1210 CB PHE A 81 -14.043 -4.220 -1.470 1.00 2.41 C ATOM 1211 CG PHE A 81 -13.497 -3.820 -0.116 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -12.624 -4.630 0.585 1.00 3.67 C ATOM 1213 CD2 PHE A 81 -13.886 -2.620 0.458 1.00 3.50 C ATOM 1214 CE1 PHE A 81 -12.142 -4.252 1.822 1.00 4.68 C ATOM 1215 CE2 PHE A 81 -13.416 -2.241 1.692 1.00 4.57 C ATOM 1216 CZ PHE A 81 -12.446 -3.115 2.355 1.00 5.13 C ATOM 0 H PHE A 81 -16.143 -5.994 -3.020 1.00 2.86 H new ATOM 0 HA PHE A 81 -14.508 -6.117 -0.710 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -13.214 -4.464 -2.134 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -14.566 -3.372 -1.911 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -12.314 -5.573 0.159 1.00 3.67 H new ATOM 0 HD2 PHE A 81 -14.569 -1.973 -0.073 1.00 3.50 H new ATOM 0 HE1 PHE A 81 -11.492 -4.926 2.360 1.00 4.68 H new ATOM 0 HE2 PHE A 81 -13.752 -1.327 2.159 1.00 4.57 H new ATOM 0 HZ PHE A 81 -11.987 -2.811 3.284 1.00 5.13 H new ATOM 1226 N PRO A 82 -17.070 -5.983 -0.144 1.00 2.09 N ATOM 1227 CA PRO A 82 -18.482 -5.821 0.361 1.00 2.39 C ATOM 1228 C PRO A 82 -18.683 -4.705 1.378 1.00 2.74 C ATOM 1229 O PRO A 82 -19.770 -4.542 1.924 1.00 3.27 O ATOM 1230 CB PRO A 82 -18.779 -7.177 1.015 1.00 2.47 C ATOM 1231 CG PRO A 82 -17.803 -8.116 0.395 1.00 2.41 C ATOM 1232 CD PRO A 82 -16.554 -7.324 0.183 1.00 2.19 C ATOM 0 HA PRO A 82 -19.142 -5.542 -0.460 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -18.653 -7.131 2.097 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -19.806 -7.491 0.827 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -17.618 -8.972 1.044 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -18.183 -8.508 -0.549 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -15.928 -7.310 1.075 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -15.948 -7.733 -0.626 1.00 2.19 H new ATOM 1240 N HIS A 83 -17.665 -3.931 1.622 1.00 2.68 N ATOM 1241 CA HIS A 83 -17.782 -2.817 2.531 1.00 3.26 C ATOM 1242 C HIS A 83 -18.139 -1.558 1.759 1.00 3.66 C ATOM 1243 O HIS A 83 -18.242 -0.486 2.322 1.00 4.25 O ATOM 1244 CB HIS A 83 -16.513 -2.606 3.383 1.00 3.25 C ATOM 1245 CG HIS A 83 -16.183 -3.739 4.309 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -16.651 -3.820 5.613 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -15.406 -4.835 4.127 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -16.176 -4.916 6.181 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -15.421 -5.543 5.306 1.00 4.19 N ATOM 0 H HIS A 83 -16.741 -4.047 1.206 1.00 2.68 H new ATOM 0 HA HIS A 83 -18.583 -3.048 3.233 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -15.667 -2.442 2.715 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -16.635 -1.697 3.972 1.00 3.25 H new ATOM 0 HD2 HIS A 83 -14.875 -5.102 3.225 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -16.375 -5.241 7.192 1.00 4.24 H new ATOM 0 HE2 HIS A 83 -14.924 -6.418 5.475 1.00 4.19 H new ATOM 1258 N LEU A 84 -18.340 -1.712 0.464 1.00 3.56 N ATOM 1259 CA LEU A 84 -18.690 -0.601 -0.397 1.00 4.20 C ATOM 1260 C LEU A 84 -20.122 -0.742 -0.901 1.00 4.81 C ATOM 1261 O LEU A 84 -20.524 -0.009 -1.806 1.00 5.47 O ATOM 1262 CB LEU A 84 -17.743 -0.565 -1.601 1.00 4.05 C ATOM 1263 CG LEU A 84 -16.248 -0.616 -1.286 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -15.425 -0.565 -2.567 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -15.817 0.488 -0.308 1.00 3.49 C ATOM 0 H LEU A 84 -18.265 -2.608 -0.018 1.00 3.56 H new ATOM 0 HA LEU A 84 -18.602 0.321 0.178 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -17.985 -1.405 -2.252 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -17.943 0.345 -2.167 1.00 4.05 H new ATOM 0 HG LEU A 84 -16.058 -1.567 -0.789 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -14.364 -0.602 -2.320 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -15.681 -1.416 -3.198 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -15.640 0.360 -3.101 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -14.747 0.408 -0.117 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -16.036 1.464 -0.741 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -16.362 0.377 0.629 1.00 3.49 H new