USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 356 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 36 CYS SG : rot 140:sc= -0.935 USER MOD Set 1.2: A 39 CYS SG : rot -52:sc= -4.31! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -9.17! C(o=-14!,f=-15!) USER MOD Set 1.4: A 49 CYS SG : rot 91:sc=0.000719 USER MOD Set 2.1: A 15 CYS SG : rot 164:sc= 0.00684! USER MOD Set 2.2: A 17 ASN : amide:sc= 0.231 K(o=-1.8,f=-8.5!) USER MOD Set 2.3: A 18 CYS SG : rot -64:sc= -1.78 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.713 K(o=-1.8,f=-8.9!) USER MOD Set 2.5: A 28 CYS SG : rot 77:sc= 0.454 USER MOD Single : A 5 ASN : amide:sc= -0.0169 X(o=-0.017,f=-0.009) USER MOD Single : A 8 ASN : amide:sc= -13.4! C(o=-13!,f=-17!) USER MOD Single : A 9 GLN : amide:sc= -4.84! C(o=-4.8!,f=-6.1!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.71 K(o=-1.7,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00616) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.932 K(o=-0.93,f=-0.26) USER MOD Single : A 46 MET CE :methyl 137:sc= -0.607 (180deg=-4.51!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -14:sc= 0.982 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 6.583 -10.050 -3.980 1.00 0.00 N ATOM 714 CA ASN A 5 7.252 -8.991 -4.716 1.00 0.00 C ATOM 715 C ASN A 5 7.977 -8.071 -3.732 1.00 0.00 C ATOM 716 O ASN A 5 8.849 -7.297 -4.126 1.00 0.00 O ATOM 717 CB ASN A 5 6.248 -8.145 -5.500 1.00 0.00 C ATOM 718 CG ASN A 5 6.804 -7.766 -6.875 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.029 -8.602 -7.733 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.012 -6.462 -7.032 1.00 0.00 N ATOM 0 HA ASN A 5 7.953 -9.455 -5.410 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.317 -8.698 -5.621 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.011 -7.242 -4.938 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.382 -6.107 -7.914 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.801 -5.817 -6.271 1.00 0.00 H new ATOM 727 N PHE A 6 7.592 -8.187 -2.470 1.00 0.00 N ATOM 728 CA PHE A 6 8.195 -7.375 -1.426 1.00 0.00 C ATOM 729 C PHE A 6 9.695 -7.656 -1.310 1.00 0.00 C ATOM 730 O PHE A 6 10.438 -6.857 -0.743 1.00 0.00 O ATOM 731 CB PHE A 6 7.514 -7.760 -0.111 1.00 0.00 C ATOM 732 CG PHE A 6 8.224 -7.228 1.136 1.00 0.00 C ATOM 733 CD1 PHE A 6 9.253 -7.930 1.684 1.00 0.00 C ATOM 734 CD2 PHE A 6 7.825 -6.055 1.697 1.00 0.00 C ATOM 735 CE1 PHE A 6 9.911 -7.436 2.841 1.00 0.00 C ATOM 736 CE2 PHE A 6 8.483 -5.562 2.855 1.00 0.00 C ATOM 737 CZ PHE A 6 9.513 -6.263 3.402 1.00 0.00 C ATOM 0 H PHE A 6 6.870 -8.831 -2.146 1.00 0.00 H new ATOM 0 HA PHE A 6 8.067 -6.317 -1.657 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.490 -7.386 -0.121 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.456 -8.847 -0.048 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.569 -8.862 1.239 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.008 -5.499 1.262 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.728 -7.992 3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.166 -4.631 3.301 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.014 -5.888 4.282 1.00 0.00 H new ATOM 747 N ARG A 7 10.095 -8.794 -1.859 1.00 0.00 N ATOM 748 CA ARG A 7 11.493 -9.190 -1.824 1.00 0.00 C ATOM 749 C ARG A 7 12.356 -8.149 -2.540 1.00 0.00 C ATOM 750 O ARG A 7 13.581 -8.172 -2.429 1.00 0.00 O ATOM 751 CB ARG A 7 11.695 -10.554 -2.487 1.00 0.00 C ATOM 752 CG ARG A 7 10.961 -11.652 -1.717 1.00 0.00 C ATOM 753 CD ARG A 7 10.894 -12.945 -2.534 1.00 0.00 C ATOM 754 NE ARG A 7 10.068 -12.737 -3.743 1.00 0.00 N ATOM 755 CZ ARG A 7 9.391 -13.719 -4.376 1.00 0.00 C ATOM 756 NH1 ARG A 7 9.436 -14.988 -3.916 1.00 0.00 N ATOM 757 NH2 ARG A 7 8.684 -13.420 -5.450 1.00 0.00 N ATOM 0 H ARG A 7 9.476 -9.454 -2.330 1.00 0.00 H new ATOM 0 HA ARG A 7 11.793 -9.259 -0.778 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.332 -10.520 -3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.759 -10.786 -2.533 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.470 -11.841 -0.772 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.952 -11.318 -1.474 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.899 -13.257 -2.819 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.471 -13.746 -1.928 1.00 0.00 H new ATOM 0 HE ARG A 7 10.006 -11.792 -4.123 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.984 -15.210 -3.085 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.922 -15.724 -4.400 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.655 -12.459 -5.790 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.167 -14.150 -5.940 1.00 0.00 H new ATOM 770 N ASN A 8 11.685 -7.263 -3.260 1.00 0.00 N ATOM 771 CA ASN A 8 12.376 -6.216 -3.994 1.00 0.00 C ATOM 772 C ASN A 8 13.250 -5.415 -3.028 1.00 0.00 C ATOM 773 O ASN A 8 14.177 -4.724 -3.450 1.00 0.00 O ATOM 774 CB ASN A 8 11.381 -5.251 -4.644 1.00 0.00 C ATOM 775 CG ASN A 8 10.474 -4.610 -3.594 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.048 -5.237 -2.637 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.200 -3.329 -3.824 1.00 0.00 N ATOM 0 H ASN A 8 10.669 -7.248 -3.351 1.00 0.00 H new ATOM 0 HA ASN A 8 12.979 -6.688 -4.769 1.00 0.00 H new ATOM 0 HB2 ASN A 8 11.922 -4.475 -5.185 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.775 -5.786 -5.375 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.601 -2.812 -3.180 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.589 -2.864 -4.644 1.00 0.00 H new ATOM 784 N GLN A 9 12.925 -5.531 -1.749 1.00 0.00 N ATOM 785 CA GLN A 9 13.670 -4.827 -0.719 1.00 0.00 C ATOM 786 C GLN A 9 15.129 -5.284 -0.711 1.00 0.00 C ATOM 787 O GLN A 9 15.974 -4.668 -0.064 1.00 0.00 O ATOM 788 CB GLN A 9 13.025 -5.023 0.654 1.00 0.00 C ATOM 789 CG GLN A 9 11.890 -4.022 0.877 1.00 0.00 C ATOM 790 CD GLN A 9 11.355 -4.108 2.308 1.00 0.00 C ATOM 791 OE1 GLN A 9 11.847 -4.855 3.137 1.00 0.00 O ATOM 792 NE2 GLN A 9 10.324 -3.302 2.550 1.00 0.00 N ATOM 0 H GLN A 9 12.155 -6.103 -1.402 1.00 0.00 H new ATOM 0 HA GLN A 9 13.647 -3.761 -0.946 1.00 0.00 H new ATOM 0 HB2 GLN A 9 12.639 -6.039 0.736 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.778 -4.904 1.433 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.248 -3.012 0.679 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.083 -4.219 0.171 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.961 -2.702 1.810 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.897 -3.285 3.476 1.00 0.00 H new ATOM 801 N ARG A 10 15.382 -6.362 -1.440 1.00 0.00 N ATOM 802 CA ARG A 10 16.725 -6.909 -1.525 1.00 0.00 C ATOM 803 C ARG A 10 17.565 -6.103 -2.517 1.00 0.00 C ATOM 804 O ARG A 10 18.717 -6.444 -2.781 1.00 0.00 O ATOM 805 CB ARG A 10 16.695 -8.375 -1.965 1.00 0.00 C ATOM 806 CG ARG A 10 16.284 -8.497 -3.434 1.00 0.00 C ATOM 807 CD ARG A 10 17.322 -9.292 -4.230 1.00 0.00 C ATOM 808 NE ARG A 10 18.389 -8.387 -4.714 1.00 0.00 N ATOM 809 CZ ARG A 10 18.344 -7.726 -5.890 1.00 0.00 C ATOM 810 NH1 ARG A 10 17.281 -7.862 -6.713 1.00 0.00 N ATOM 811 NH2 ARG A 10 19.354 -6.944 -6.223 1.00 0.00 N ATOM 0 H ARG A 10 14.679 -6.871 -1.977 1.00 0.00 H new ATOM 0 HA ARG A 10 17.172 -6.848 -0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.678 -8.822 -1.820 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.996 -8.932 -1.341 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.313 -8.987 -3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.171 -7.503 -3.867 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.753 -10.073 -3.604 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.843 -9.788 -5.074 1.00 0.00 H new ATOM 0 HE ARG A 10 19.209 -8.255 -4.122 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.505 -8.468 -6.447 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.255 -7.359 -7.600 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.152 -6.847 -5.595 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.336 -6.437 -7.108 1.00 0.00 H new ATOM 824 N LYS A 11 16.957 -5.047 -3.037 1.00 0.00 N ATOM 825 CA LYS A 11 17.634 -4.189 -3.993 1.00 0.00 C ATOM 826 C LYS A 11 17.450 -2.727 -3.580 1.00 0.00 C ATOM 827 O LYS A 11 17.267 -1.856 -4.429 1.00 0.00 O ATOM 828 CB LYS A 11 17.158 -4.491 -5.416 1.00 0.00 C ATOM 829 CG LYS A 11 17.782 -3.519 -6.421 1.00 0.00 C ATOM 830 CD LYS A 11 17.925 -4.171 -7.797 1.00 0.00 C ATOM 831 CE LYS A 11 17.860 -3.124 -8.909 1.00 0.00 C ATOM 832 NZ LYS A 11 19.115 -3.120 -9.693 1.00 0.00 N ATOM 0 H LYS A 11 16.002 -4.766 -2.814 1.00 0.00 H new ATOM 0 HA LYS A 11 18.706 -4.389 -3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.422 -5.514 -5.682 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.071 -4.420 -5.463 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.163 -2.625 -6.501 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.760 -3.198 -6.063 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.872 -4.707 -7.853 1.00 0.00 H new ATOM 0 HD3 LYS A 11 17.133 -4.907 -7.939 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.015 -3.334 -9.565 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.691 -2.137 -8.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 19.053 -2.403 -10.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 19.915 -2.897 -9.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 19.260 -4.057 -10.120 1.00 0.00 H new ATOM 845 N THR A 12 17.507 -2.503 -2.275 1.00 0.00 N ATOM 846 CA THR A 12 17.349 -1.162 -1.739 1.00 0.00 C ATOM 847 C THR A 12 16.334 -0.372 -2.568 1.00 0.00 C ATOM 848 O THR A 12 16.589 0.771 -2.945 1.00 0.00 O ATOM 849 CB THR A 12 18.731 -0.507 -1.686 1.00 0.00 C ATOM 850 OG1 THR A 12 18.582 0.543 -0.735 1.00 0.00 O ATOM 851 CG2 THR A 12 19.086 0.215 -2.987 1.00 0.00 C ATOM 0 H THR A 12 17.660 -3.228 -1.574 1.00 0.00 H new ATOM 0 HA THR A 12 16.946 -1.187 -0.726 1.00 0.00 H new ATOM 0 HB THR A 12 19.484 -1.266 -1.475 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.433 1.019 -0.638 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.076 0.662 -2.897 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.084 -0.498 -3.811 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.351 0.996 -3.182 1.00 0.00 H new ATOM 859 N VAL A 13 15.203 -1.013 -2.829 1.00 0.00 N ATOM 860 CA VAL A 13 14.149 -0.384 -3.607 1.00 0.00 C ATOM 861 C VAL A 13 14.029 1.086 -3.201 1.00 0.00 C ATOM 862 O VAL A 13 14.388 1.456 -2.083 1.00 0.00 O ATOM 863 CB VAL A 13 12.842 -1.161 -3.437 1.00 0.00 C ATOM 864 CG1 VAL A 13 12.893 -2.493 -4.187 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.519 -1.376 -1.957 1.00 0.00 C ATOM 0 H VAL A 13 14.994 -1.961 -2.515 1.00 0.00 H new ATOM 0 HA VAL A 13 14.391 -0.408 -4.670 1.00 0.00 H new ATOM 0 HB VAL A 13 12.040 -0.564 -3.871 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.951 -3.025 -4.049 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.052 -2.307 -5.249 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.712 -3.098 -3.798 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.585 -1.931 -1.865 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.324 -1.941 -1.487 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.417 -0.410 -1.463 1.00 0.00 H new ATOM 875 N LYS A 14 13.523 1.883 -4.129 1.00 0.00 N ATOM 876 CA LYS A 14 13.351 3.305 -3.883 1.00 0.00 C ATOM 877 C LYS A 14 11.865 3.607 -3.681 1.00 0.00 C ATOM 878 O LYS A 14 11.017 3.068 -4.390 1.00 0.00 O ATOM 879 CB LYS A 14 14.000 4.125 -5.000 1.00 0.00 C ATOM 880 CG LYS A 14 13.615 5.602 -4.889 1.00 0.00 C ATOM 881 CD LYS A 14 14.365 6.442 -5.925 1.00 0.00 C ATOM 882 CE LYS A 14 13.855 6.154 -7.338 1.00 0.00 C ATOM 883 NZ LYS A 14 14.828 6.632 -8.347 1.00 0.00 N ATOM 0 H LYS A 14 13.226 1.571 -5.054 1.00 0.00 H new ATOM 0 HA LYS A 14 13.863 3.598 -2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.084 4.023 -4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.689 3.736 -5.970 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.540 5.714 -5.034 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.841 5.966 -3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.241 7.501 -5.699 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.432 6.227 -5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.691 5.083 -7.461 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.893 6.644 -7.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.467 6.429 -9.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.964 7.657 -8.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.737 6.146 -8.210 1.00 0.00 H new ATOM 896 N CYS A 15 11.595 4.468 -2.712 1.00 0.00 N ATOM 897 CA CYS A 15 10.226 4.849 -2.409 1.00 0.00 C ATOM 898 C CYS A 15 9.769 5.871 -3.451 1.00 0.00 C ATOM 899 O CYS A 15 10.295 6.979 -3.512 1.00 0.00 O ATOM 900 CB CYS A 15 10.092 5.389 -0.983 1.00 0.00 C ATOM 901 SG CYS A 15 8.335 5.742 -0.611 1.00 0.00 S ATOM 0 H CYS A 15 12.301 4.913 -2.126 1.00 0.00 H new ATOM 0 HA CYS A 15 9.582 3.971 -2.457 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.484 4.662 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.685 6.296 -0.871 1.00 0.00 H new ATOM 0 HG CYS A 15 8.182 5.879 0.673 1.00 0.00 H new ATOM 906 N PHE A 16 8.792 5.459 -4.247 1.00 0.00 N ATOM 907 CA PHE A 16 8.258 6.324 -5.285 1.00 0.00 C ATOM 908 C PHE A 16 7.306 7.365 -4.694 1.00 0.00 C ATOM 909 O PHE A 16 6.638 8.091 -5.430 1.00 0.00 O ATOM 910 CB PHE A 16 7.481 5.432 -6.255 1.00 0.00 C ATOM 911 CG PHE A 16 8.359 4.720 -7.285 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.358 5.398 -7.912 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.142 3.409 -7.575 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.173 4.737 -8.869 1.00 0.00 C ATOM 915 CE2 PHE A 16 8.957 2.748 -8.531 1.00 0.00 C ATOM 916 CZ PHE A 16 9.956 3.427 -9.158 1.00 0.00 C ATOM 0 H PHE A 16 8.357 4.538 -4.194 1.00 0.00 H new ATOM 0 HA PHE A 16 9.070 6.854 -5.782 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.930 4.685 -5.684 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.743 6.039 -6.779 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.531 6.439 -7.682 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.349 2.870 -7.078 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.965 5.276 -9.367 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.784 1.707 -8.761 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.576 2.925 -9.885 1.00 0.00 H new ATOM 926 N ASN A 17 7.273 7.407 -3.370 1.00 0.00 N ATOM 927 CA ASN A 17 6.413 8.347 -2.671 1.00 0.00 C ATOM 928 C ASN A 17 7.255 9.520 -2.164 1.00 0.00 C ATOM 929 O ASN A 17 6.992 10.672 -2.507 1.00 0.00 O ATOM 930 CB ASN A 17 5.743 7.689 -1.464 1.00 0.00 C ATOM 931 CG ASN A 17 4.435 8.398 -1.110 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.800 9.035 -1.934 1.00 0.00 O ATOM 933 ND2 ASN A 17 4.068 8.253 0.160 1.00 0.00 N ATOM 0 H ASN A 17 7.828 6.805 -2.762 1.00 0.00 H new ATOM 0 HA ASN A 17 5.646 8.685 -3.368 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.545 6.639 -1.681 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.418 7.716 -0.609 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.209 8.689 0.496 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.646 7.706 0.799 1.00 0.00 H new ATOM 940 N CYS A 18 8.249 9.188 -1.355 1.00 0.00 N ATOM 941 CA CYS A 18 9.131 10.199 -0.798 1.00 0.00 C ATOM 942 C CYS A 18 10.367 10.306 -1.692 1.00 0.00 C ATOM 943 O CYS A 18 10.847 11.405 -1.965 1.00 0.00 O ATOM 944 CB CYS A 18 9.502 9.888 0.655 1.00 0.00 C ATOM 945 SG CYS A 18 10.278 8.233 0.760 1.00 0.00 S ATOM 0 H CYS A 18 8.464 8.232 -1.071 1.00 0.00 H new ATOM 0 HA CYS A 18 8.617 11.160 -0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.188 10.645 1.034 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.611 9.922 1.282 1.00 0.00 H new ATOM 0 HG CYS A 18 9.417 7.327 0.403 1.00 0.00 H new ATOM 950 N GLY A 19 10.847 9.150 -2.124 1.00 0.00 N ATOM 951 CA GLY A 19 12.018 9.099 -2.983 1.00 0.00 C ATOM 952 C GLY A 19 13.257 8.664 -2.196 1.00 0.00 C ATOM 953 O GLY A 19 14.378 9.033 -2.542 1.00 0.00 O ATOM 0 H GLY A 19 10.446 8.240 -1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.841 8.404 -3.804 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.191 10.079 -3.427 1.00 0.00 H new ATOM 957 N LYS A 20 13.012 7.887 -1.152 1.00 0.00 N ATOM 958 CA LYS A 20 14.094 7.398 -0.314 1.00 0.00 C ATOM 959 C LYS A 20 14.247 5.889 -0.516 1.00 0.00 C ATOM 960 O LYS A 20 13.257 5.173 -0.651 1.00 0.00 O ATOM 961 CB LYS A 20 13.866 7.803 1.144 1.00 0.00 C ATOM 962 CG LYS A 20 14.897 8.841 1.592 1.00 0.00 C ATOM 963 CD LYS A 20 15.028 8.861 3.116 1.00 0.00 C ATOM 964 CE LYS A 20 15.289 10.281 3.625 1.00 0.00 C ATOM 965 NZ LYS A 20 14.900 10.401 5.047 1.00 0.00 N ATOM 0 H LYS A 20 12.081 7.584 -0.867 1.00 0.00 H new ATOM 0 HA LYS A 20 15.039 7.857 -0.605 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.861 8.210 1.259 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.929 6.923 1.784 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.864 8.615 1.143 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.603 9.828 1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.116 8.470 3.568 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.843 8.205 3.423 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.344 10.527 3.509 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.727 10.997 3.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.083 11.370 5.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.888 10.186 5.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.455 9.731 5.617 1.00 0.00 H new ATOM 978 N GLU A 21 15.498 5.451 -0.530 1.00 0.00 N ATOM 979 CA GLU A 21 15.795 4.040 -0.712 1.00 0.00 C ATOM 980 C GLU A 21 15.723 3.304 0.626 1.00 0.00 C ATOM 981 O GLU A 21 16.134 3.839 1.656 1.00 0.00 O ATOM 982 CB GLU A 21 17.163 3.849 -1.372 1.00 0.00 C ATOM 983 CG GLU A 21 17.047 3.880 -2.896 1.00 0.00 C ATOM 984 CD GLU A 21 18.152 4.741 -3.513 1.00 0.00 C ATOM 985 OE1 GLU A 21 19.290 4.272 -3.664 1.00 0.00 O ATOM 986 OE2 GLU A 21 17.793 5.935 -3.841 1.00 0.00 O ATOM 0 H GLU A 21 16.317 6.048 -0.418 1.00 0.00 H new ATOM 0 HA GLU A 21 15.044 3.614 -1.378 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.843 4.633 -1.040 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.593 2.899 -1.056 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.109 2.865 -3.290 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.072 4.274 -3.182 1.00 0.00 H new ATOM 994 N GLY A 22 15.197 2.089 0.570 1.00 0.00 N ATOM 995 CA GLY A 22 15.067 1.274 1.766 1.00 0.00 C ATOM 996 C GLY A 22 13.631 0.771 1.932 1.00 0.00 C ATOM 997 O GLY A 22 13.399 -0.253 2.573 1.00 0.00 O ATOM 0 H GLY A 22 14.856 1.649 -0.285 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.749 0.426 1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.356 1.857 2.641 1.00 0.00 H new ATOM 1001 N HIS A 23 12.706 1.514 1.344 1.00 0.00 N ATOM 1002 CA HIS A 23 11.299 1.155 1.419 1.00 0.00 C ATOM 1003 C HIS A 23 10.576 1.654 0.165 1.00 0.00 C ATOM 1004 O HIS A 23 11.046 2.573 -0.504 1.00 0.00 O ATOM 1005 CB HIS A 23 10.674 1.680 2.712 1.00 0.00 C ATOM 1006 CG HIS A 23 10.325 3.149 2.675 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.188 4.135 3.119 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.199 3.787 2.242 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.598 5.311 2.956 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.366 5.093 2.413 1.00 0.00 N ATOM 0 H HIS A 23 12.902 2.363 0.814 1.00 0.00 H new ATOM 0 HA HIS A 23 11.196 0.070 1.449 1.00 0.00 H new ATOM 0 HB2 HIS A 23 9.771 1.108 2.925 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.365 1.502 3.536 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.119 3.983 3.506 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.321 3.311 1.830 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.019 6.273 3.209 1.00 0.00 H new ATOM 1018 N ILE A 24 9.444 1.025 -0.114 1.00 0.00 N ATOM 1019 CA ILE A 24 8.651 1.392 -1.275 1.00 0.00 C ATOM 1020 C ILE A 24 7.381 2.110 -0.813 1.00 0.00 C ATOM 1021 O ILE A 24 6.976 1.980 0.341 1.00 0.00 O ATOM 1022 CB ILE A 24 8.381 0.165 -2.149 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.302 -0.724 -1.528 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.672 -0.607 -2.425 1.00 0.00 C ATOM 1025 CD1 ILE A 24 6.861 -1.815 -2.505 1.00 0.00 C ATOM 0 H ILE A 24 9.057 0.264 0.444 1.00 0.00 H new ATOM 0 HA ILE A 24 9.200 2.090 -1.907 1.00 0.00 H new ATOM 0 HB ILE A 24 8.000 0.508 -3.111 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.684 -1.181 -0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.443 -0.116 -1.245 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.451 -1.474 -3.048 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.380 0.041 -2.942 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.106 -0.939 -1.482 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.094 -2.433 -2.038 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.458 -1.354 -3.407 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.717 -2.437 -2.767 1.00 0.00 H new ATOM 1037 N ALA A 25 6.789 2.851 -1.737 1.00 0.00 N ATOM 1038 CA ALA A 25 5.574 3.590 -1.440 1.00 0.00 C ATOM 1039 C ALA A 25 4.572 2.659 -0.752 1.00 0.00 C ATOM 1040 O ALA A 25 3.844 3.080 0.145 1.00 0.00 O ATOM 1041 CB ALA A 25 5.015 4.196 -2.729 1.00 0.00 C ATOM 0 H ALA A 25 7.128 2.956 -2.693 1.00 0.00 H new ATOM 0 HA ALA A 25 5.784 4.413 -0.757 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.103 4.750 -2.505 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.753 4.871 -3.163 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.790 3.399 -3.438 1.00 0.00 H new ATOM 1047 N LYS A 26 4.569 1.412 -1.199 1.00 0.00 N ATOM 1048 CA LYS A 26 3.669 0.418 -0.637 1.00 0.00 C ATOM 1049 C LYS A 26 3.947 0.275 0.860 1.00 0.00 C ATOM 1050 O LYS A 26 3.018 0.241 1.667 1.00 0.00 O ATOM 1051 CB LYS A 26 3.773 -0.897 -1.411 1.00 0.00 C ATOM 1052 CG LYS A 26 3.584 -0.667 -2.912 1.00 0.00 C ATOM 1053 CD LYS A 26 2.136 -0.932 -3.329 1.00 0.00 C ATOM 1054 CE LYS A 26 2.063 -2.040 -4.380 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.654 -2.375 -4.684 1.00 0.00 N ATOM 0 H LYS A 26 5.175 1.067 -1.943 1.00 0.00 H new ATOM 0 HA LYS A 26 2.633 0.740 -0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.746 -1.354 -1.229 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.020 -1.597 -1.049 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.857 0.358 -3.164 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.253 -1.322 -3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.548 -1.215 -2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.695 -0.018 -3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.571 -1.720 -5.290 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.584 -2.927 -4.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.623 -3.129 -5.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.180 -2.700 -3.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.168 -1.531 -5.049 1.00 0.00 H new ATOM 1068 N ASN A 27 5.227 0.193 1.188 1.00 0.00 N ATOM 1069 CA ASN A 27 5.639 0.053 2.575 1.00 0.00 C ATOM 1070 C ASN A 27 6.018 1.427 3.131 1.00 0.00 C ATOM 1071 O ASN A 27 6.641 1.523 4.187 1.00 0.00 O ATOM 1072 CB ASN A 27 6.860 -0.860 2.697 1.00 0.00 C ATOM 1073 CG ASN A 27 6.491 -2.313 2.391 1.00 0.00 C ATOM 1074 OD1 ASN A 27 6.504 -3.179 3.250 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.162 -2.531 1.120 1.00 0.00 N ATOM 0 H ASN A 27 5.994 0.221 0.517 1.00 0.00 H new ATOM 0 HA ASN A 27 4.808 -0.380 3.132 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.638 -0.526 2.010 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.272 -0.790 3.704 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.900 -3.468 0.815 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.172 -1.761 0.451 1.00 0.00 H new ATOM 1082 N CYS A 28 5.627 2.457 2.395 1.00 0.00 N ATOM 1083 CA CYS A 28 5.918 3.820 2.801 1.00 0.00 C ATOM 1084 C CYS A 28 4.844 4.265 3.796 1.00 0.00 C ATOM 1085 O CYS A 28 3.685 3.867 3.684 1.00 0.00 O ATOM 1086 CB CYS A 28 6.006 4.762 1.599 1.00 0.00 C ATOM 1087 SG CYS A 28 6.398 6.459 2.160 1.00 0.00 S ATOM 0 H CYS A 28 5.111 2.374 1.519 1.00 0.00 H new ATOM 0 HA CYS A 28 6.896 3.857 3.282 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.773 4.412 0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.062 4.759 1.055 1.00 0.00 H new ATOM 0 HG CYS A 28 7.662 6.537 2.455 1.00 0.00 H new ATOM 1092 N ARG A 29 5.267 5.084 4.747 1.00 0.00 N ATOM 1093 CA ARG A 29 4.357 5.587 5.762 1.00 0.00 C ATOM 1094 C ARG A 29 3.621 6.826 5.248 1.00 0.00 C ATOM 1095 O ARG A 29 2.442 7.019 5.544 1.00 0.00 O ATOM 1096 CB ARG A 29 5.106 5.945 7.047 1.00 0.00 C ATOM 1097 CG ARG A 29 5.134 4.759 8.014 1.00 0.00 C ATOM 1098 CD ARG A 29 6.257 4.915 9.040 1.00 0.00 C ATOM 1099 NE ARG A 29 5.826 4.374 10.349 1.00 0.00 N ATOM 1100 CZ ARG A 29 6.517 4.532 11.498 1.00 0.00 C ATOM 1101 NH1 ARG A 29 7.680 5.217 11.510 1.00 0.00 N ATOM 1102 NH2 ARG A 29 6.039 4.006 12.610 1.00 0.00 N ATOM 0 H ARG A 29 6.229 5.412 4.836 1.00 0.00 H new ATOM 0 HA ARG A 29 3.639 4.797 5.982 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.125 6.246 6.806 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.626 6.798 7.526 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.176 4.681 8.527 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.273 3.833 7.456 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.149 4.392 8.697 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.524 5.967 9.142 1.00 0.00 H new ATOM 0 HE ARG A 29 4.952 3.849 10.385 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.043 5.620 10.646 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.195 5.331 12.383 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.160 3.489 12.593 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.549 4.116 13.487 1.00 0.00 H new ATOM 1115 N ALA A 30 4.345 7.633 4.487 1.00 0.00 N ATOM 1116 CA ALA A 30 3.776 8.847 3.928 1.00 0.00 C ATOM 1117 C ALA A 30 2.514 8.496 3.138 1.00 0.00 C ATOM 1118 O ALA A 30 2.366 7.370 2.665 1.00 0.00 O ATOM 1119 CB ALA A 30 4.825 9.555 3.069 1.00 0.00 C ATOM 0 H ALA A 30 5.322 7.469 4.244 1.00 0.00 H new ATOM 0 HA ALA A 30 3.487 9.536 4.721 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.398 10.466 2.650 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.688 9.809 3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.138 8.895 2.260 1.00 0.00 H new ATOM 1125 N PRO A 31 1.613 9.508 3.014 1.00 0.00 N ATOM 1126 CA PRO A 31 0.369 9.318 2.289 1.00 0.00 C ATOM 1127 C PRO A 31 0.612 9.305 0.778 1.00 0.00 C ATOM 1128 O PRO A 31 1.592 9.872 0.298 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.526 10.463 2.737 1.00 0.00 C ATOM 1130 CG PRO A 31 0.402 11.507 3.335 1.00 0.00 C ATOM 1131 CD PRO A 31 1.756 10.855 3.561 1.00 0.00 C ATOM 0 HA PRO A 31 -0.100 8.357 2.501 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.086 10.873 1.896 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.257 10.123 3.471 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.497 12.361 2.665 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.002 11.883 4.275 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.550 11.405 3.056 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.011 10.828 4.620 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.297 8.649 0.071 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.195 8.555 -1.375 1.00 0.00 C ATOM 1141 C ARG A 32 -0.089 9.951 -1.993 1.00 0.00 C ATOM 1142 O ARG A 32 -1.083 10.668 -2.087 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.407 7.832 -1.967 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.641 6.492 -1.269 1.00 0.00 C ATOM 1145 CD ARG A 32 -1.263 5.324 -2.182 1.00 0.00 C ATOM 1146 NE ARG A 32 0.194 5.072 -2.104 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.831 4.660 -0.987 1.00 0.00 C ATOM 1148 NH1 ARG A 32 0.144 4.451 0.156 1.00 0.00 N ATOM 1149 NH2 ARG A 32 2.136 4.466 -1.030 1.00 0.00 N ATOM 0 H ARG A 32 -1.107 8.178 0.473 1.00 0.00 H new ATOM 0 HA ARG A 32 0.704 7.983 -1.607 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.293 8.458 -1.866 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.252 7.668 -3.033 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.052 6.447 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.688 6.407 -0.979 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.812 4.429 -1.888 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.547 5.548 -3.210 1.00 0.00 H new ATOM 0 HE ARG A 32 0.751 5.219 -2.946 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.864 4.604 0.180 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.633 4.140 0.995 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.647 4.627 -1.898 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.633 4.155 -0.195 1.00 0.00 H new ATOM 1162 N LYS A 33 1.125 10.293 -2.397 1.00 0.00 N ATOM 1163 CA LYS A 33 1.374 11.590 -3.004 1.00 0.00 C ATOM 1164 C LYS A 33 2.193 11.402 -4.282 1.00 0.00 C ATOM 1165 O LYS A 33 2.484 10.275 -4.676 1.00 0.00 O ATOM 1166 CB LYS A 33 2.020 12.539 -1.992 1.00 0.00 C ATOM 1167 CG LYS A 33 1.188 13.812 -1.825 1.00 0.00 C ATOM 1168 CD LYS A 33 0.391 13.778 -0.520 1.00 0.00 C ATOM 1169 CE LYS A 33 0.370 15.156 0.146 1.00 0.00 C ATOM 1170 NZ LYS A 33 0.933 15.081 1.512 1.00 0.00 N ATOM 0 H LYS A 33 1.947 9.695 -2.316 1.00 0.00 H new ATOM 0 HA LYS A 33 0.435 12.062 -3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.120 12.037 -1.030 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.026 12.798 -2.322 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.844 14.683 -1.832 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.506 13.919 -2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.629 13.452 -0.721 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.831 13.048 0.160 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.944 15.864 -0.452 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.653 15.530 0.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.942 16.030 1.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.349 14.447 2.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.904 14.712 1.467 1.00 0.00 H new ATOM 1183 N LYS A 34 2.542 12.525 -4.893 1.00 0.00 N ATOM 1184 CA LYS A 34 3.322 12.498 -6.119 1.00 0.00 C ATOM 1185 C LYS A 34 4.244 13.719 -6.158 1.00 0.00 C ATOM 1186 O LYS A 34 4.247 14.467 -7.135 1.00 0.00 O ATOM 1187 CB LYS A 34 2.404 12.382 -7.337 1.00 0.00 C ATOM 1188 CG LYS A 34 1.484 13.600 -7.449 1.00 0.00 C ATOM 1189 CD LYS A 34 0.473 13.421 -8.583 1.00 0.00 C ATOM 1190 CE LYS A 34 -0.931 13.168 -8.030 1.00 0.00 C ATOM 1191 NZ LYS A 34 -1.094 11.744 -7.664 1.00 0.00 N ATOM 0 H LYS A 34 2.299 13.459 -4.562 1.00 0.00 H new ATOM 0 HA LYS A 34 3.960 11.614 -6.145 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.005 12.291 -8.242 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.805 11.475 -7.260 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.956 13.750 -6.507 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.080 14.495 -7.626 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.465 14.311 -9.212 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.775 12.586 -9.216 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.103 13.796 -7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.677 13.446 -8.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.052 11.589 -7.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.950 11.151 -8.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.394 11.490 -6.938 1.00 0.00 H new ATOM 1204 N GLY A 35 5.003 13.882 -5.085 1.00 0.00 N ATOM 1205 CA GLY A 35 5.926 15.000 -4.985 1.00 0.00 C ATOM 1206 C GLY A 35 7.306 14.621 -5.528 1.00 0.00 C ATOM 1207 O GLY A 35 7.933 13.683 -5.037 1.00 0.00 O ATOM 0 H GLY A 35 4.998 13.259 -4.277 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.533 15.851 -5.541 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.014 15.312 -3.944 1.00 0.00 H new ATOM 1211 N CYS A 36 7.738 15.369 -6.532 1.00 0.00 N ATOM 1212 CA CYS A 36 9.031 15.124 -7.146 1.00 0.00 C ATOM 1213 C CYS A 36 10.106 15.231 -6.062 1.00 0.00 C ATOM 1214 O CYS A 36 10.265 16.281 -5.443 1.00 0.00 O ATOM 1215 CB CYS A 36 9.296 16.083 -8.309 1.00 0.00 C ATOM 1216 SG CYS A 36 11.029 15.920 -8.872 1.00 0.00 S ATOM 0 H CYS A 36 7.215 16.146 -6.936 1.00 0.00 H new ATOM 0 HA CYS A 36 9.048 14.122 -7.576 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.616 15.866 -9.132 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.101 17.109 -7.997 1.00 0.00 H new ATOM 0 HG CYS A 36 11.071 15.977 -10.170 1.00 0.00 H new ATOM 1221 N TRP A 37 10.815 14.130 -5.867 1.00 0.00 N ATOM 1222 CA TRP A 37 11.871 14.086 -4.869 1.00 0.00 C ATOM 1223 C TRP A 37 13.141 14.658 -5.500 1.00 0.00 C ATOM 1224 O TRP A 37 14.241 14.172 -5.239 1.00 0.00 O ATOM 1225 CB TRP A 37 12.057 12.667 -4.329 1.00 0.00 C ATOM 1226 CG TRP A 37 11.004 11.671 -4.820 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.730 11.554 -4.420 1.00 0.00 C ATOM 1228 CD2 TRP A 37 11.186 10.651 -5.824 1.00 0.00 C ATOM 1229 NE1 TRP A 37 9.081 10.537 -5.091 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.995 9.970 -5.971 1.00 0.00 C ATOM 1231 CE3 TRP A 37 12.321 10.315 -6.584 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.823 8.912 -6.871 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 12.132 9.254 -7.478 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.940 8.558 -7.637 1.00 0.00 C ATOM 0 H TRP A 37 10.680 13.261 -6.383 1.00 0.00 H new ATOM 0 HA TRP A 37 11.609 14.694 -4.003 1.00 0.00 H new ATOM 0 HB2 TRP A 37 13.045 12.307 -4.616 1.00 0.00 H new ATOM 0 HB3 TRP A 37 12.033 12.698 -3.240 1.00 0.00 H new ATOM 0 HD1 TRP A 37 9.269 12.177 -3.668 1.00 0.00 H new ATOM 0 HE1 TRP A 37 8.109 10.254 -4.964 1.00 0.00 H new ATOM 0 HE3 TRP A 37 13.263 10.834 -6.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.879 8.396 -6.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.972 8.955 -8.087 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.876 7.748 -8.348 1.00 0.00 H new ATOM 1245 N LYS A 38 12.949 15.682 -6.317 1.00 0.00 N ATOM 1246 CA LYS A 38 14.067 16.326 -6.988 1.00 0.00 C ATOM 1247 C LYS A 38 13.949 17.842 -6.823 1.00 0.00 C ATOM 1248 O LYS A 38 14.913 18.506 -6.446 1.00 0.00 O ATOM 1249 CB LYS A 38 14.152 15.869 -8.445 1.00 0.00 C ATOM 1250 CG LYS A 38 15.583 15.470 -8.812 1.00 0.00 C ATOM 1251 CD LYS A 38 16.388 16.685 -9.279 1.00 0.00 C ATOM 1252 CE LYS A 38 16.976 16.450 -10.671 1.00 0.00 C ATOM 1253 NZ LYS A 38 18.315 17.070 -10.780 1.00 0.00 N ATOM 0 H LYS A 38 12.036 16.083 -6.530 1.00 0.00 H new ATOM 0 HA LYS A 38 15.010 16.028 -6.530 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.483 15.024 -8.604 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.814 16.671 -9.102 1.00 0.00 H new ATOM 0 HG2 LYS A 38 16.070 15.016 -7.949 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.564 14.717 -9.600 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.747 17.566 -9.295 1.00 0.00 H new ATOM 0 HD3 LYS A 38 17.191 16.888 -8.570 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.047 15.380 -10.866 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.312 16.868 -11.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.700 16.901 -11.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 18.238 18.094 -10.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 18.950 16.652 -10.071 1.00 0.00 H new ATOM 1266 N CYS A 39 12.759 18.347 -7.117 1.00 0.00 N ATOM 1267 CA CYS A 39 12.504 19.773 -7.007 1.00 0.00 C ATOM 1268 C CYS A 39 11.555 20.001 -5.829 1.00 0.00 C ATOM 1269 O CYS A 39 11.622 21.034 -5.164 1.00 0.00 O ATOM 1270 CB CYS A 39 11.945 20.349 -8.310 1.00 0.00 C ATOM 1271 SG CYS A 39 10.485 19.385 -8.845 1.00 0.00 S ATOM 0 H CYS A 39 11.962 17.794 -7.431 1.00 0.00 H new ATOM 0 HA CYS A 39 13.441 20.300 -6.825 1.00 0.00 H new ATOM 0 HB2 CYS A 39 11.669 21.394 -8.166 1.00 0.00 H new ATOM 0 HB3 CYS A 39 12.711 20.326 -9.086 1.00 0.00 H new ATOM 0 HG CYS A 39 10.785 18.120 -8.868 1.00 0.00 H new ATOM 1276 N GLY A 40 10.692 19.020 -5.607 1.00 0.00 N ATOM 1277 CA GLY A 40 9.731 19.102 -4.520 1.00 0.00 C ATOM 1278 C GLY A 40 8.386 19.635 -5.017 1.00 0.00 C ATOM 1279 O GLY A 40 7.598 20.167 -4.237 1.00 0.00 O ATOM 0 H GLY A 40 10.638 18.165 -6.161 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.594 18.116 -4.076 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.117 19.754 -3.736 1.00 0.00 H new ATOM 1283 N LYS A 41 8.163 19.475 -6.314 1.00 0.00 N ATOM 1284 CA LYS A 41 6.927 19.933 -6.924 1.00 0.00 C ATOM 1285 C LYS A 41 5.936 18.770 -6.993 1.00 0.00 C ATOM 1286 O LYS A 41 6.225 17.739 -7.600 1.00 0.00 O ATOM 1287 CB LYS A 41 7.208 20.584 -8.279 1.00 0.00 C ATOM 1288 CG LYS A 41 6.536 21.954 -8.380 1.00 0.00 C ATOM 1289 CD LYS A 41 5.834 22.124 -9.729 1.00 0.00 C ATOM 1290 CE LYS A 41 5.151 23.490 -9.824 1.00 0.00 C ATOM 1291 NZ LYS A 41 3.981 23.422 -10.727 1.00 0.00 N ATOM 0 H LYS A 41 8.819 19.034 -6.959 1.00 0.00 H new ATOM 0 HA LYS A 41 6.465 20.709 -6.314 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.284 20.692 -8.418 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.846 19.938 -9.079 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.812 22.068 -7.573 1.00 0.00 H new ATOM 0 HG3 LYS A 41 7.282 22.739 -8.253 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.559 22.019 -10.536 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.095 21.334 -9.860 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.835 23.815 -8.833 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.859 24.233 -10.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.529 24.357 -10.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.292 23.133 -11.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.299 22.728 -10.360 1.00 0.00 H new ATOM 1304 N GLU A 42 4.788 18.973 -6.364 1.00 0.00 N ATOM 1305 CA GLU A 42 3.752 17.954 -6.348 1.00 0.00 C ATOM 1306 C GLU A 42 2.943 17.999 -7.645 1.00 0.00 C ATOM 1307 O GLU A 42 2.291 19.000 -7.939 1.00 0.00 O ATOM 1308 CB GLU A 42 2.844 18.116 -5.128 1.00 0.00 C ATOM 1309 CG GLU A 42 2.208 19.508 -5.098 1.00 0.00 C ATOM 1310 CD GLU A 42 0.695 19.416 -4.886 1.00 0.00 C ATOM 1311 OE1 GLU A 42 0.077 18.411 -5.267 1.00 0.00 O ATOM 1312 OE2 GLU A 42 0.164 20.435 -4.302 1.00 0.00 O ATOM 0 H GLU A 42 4.552 19.829 -5.861 1.00 0.00 H new ATOM 0 HA GLU A 42 4.230 16.977 -6.276 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.063 17.356 -5.148 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.421 17.956 -4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.655 20.099 -4.299 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.417 20.027 -6.033 1.00 0.00 H new ATOM 1320 N GLY A 43 3.010 16.902 -8.385 1.00 0.00 N ATOM 1321 CA GLY A 43 2.292 16.804 -9.645 1.00 0.00 C ATOM 1322 C GLY A 43 3.095 16.008 -10.674 1.00 0.00 C ATOM 1323 O GLY A 43 2.574 15.081 -11.293 1.00 0.00 O ATOM 0 H GLY A 43 3.550 16.073 -8.136 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.327 16.324 -9.481 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.089 17.803 -10.031 1.00 0.00 H new ATOM 1327 N HIS A 44 4.353 16.399 -10.827 1.00 0.00 N ATOM 1328 CA HIS A 44 5.233 15.733 -11.772 1.00 0.00 C ATOM 1329 C HIS A 44 6.151 14.766 -11.022 1.00 0.00 C ATOM 1330 O HIS A 44 6.131 14.711 -9.794 1.00 0.00 O ATOM 1331 CB HIS A 44 6.005 16.756 -12.609 1.00 0.00 C ATOM 1332 CG HIS A 44 7.150 17.412 -11.873 1.00 0.00 C ATOM 1333 ND1 HIS A 44 7.052 18.667 -11.301 1.00 0.00 N ATOM 1334 CD2 HIS A 44 8.417 16.972 -11.624 1.00 0.00 C ATOM 1335 CE1 HIS A 44 8.213 18.962 -10.735 1.00 0.00 C ATOM 1336 NE2 HIS A 44 9.059 17.909 -10.937 1.00 0.00 N ATOM 0 H HIS A 44 4.783 17.168 -10.313 1.00 0.00 H new ATOM 0 HA HIS A 44 4.642 15.147 -12.476 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.394 16.262 -13.500 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.315 17.528 -12.948 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.828 16.022 -11.933 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.449 19.874 -10.207 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.025 17.852 -10.613 1.00 0.00 H new ATOM 1344 N GLN A 45 6.935 14.026 -11.794 1.00 0.00 N ATOM 1345 CA GLN A 45 7.859 13.064 -11.218 1.00 0.00 C ATOM 1346 C GLN A 45 9.282 13.334 -11.710 1.00 0.00 C ATOM 1347 O GLN A 45 9.477 14.024 -12.710 1.00 0.00 O ATOM 1348 CB GLN A 45 7.430 11.631 -11.541 1.00 0.00 C ATOM 1349 CG GLN A 45 7.583 11.337 -13.035 1.00 0.00 C ATOM 1350 CD GLN A 45 6.330 10.657 -13.591 1.00 0.00 C ATOM 1351 OE1 GLN A 45 5.270 11.251 -13.707 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.509 9.382 -13.925 1.00 0.00 N ATOM 0 H GLN A 45 6.949 14.074 -12.813 1.00 0.00 H new ATOM 0 HA GLN A 45 7.843 13.178 -10.134 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.032 10.929 -10.965 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.393 11.482 -11.242 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.767 12.266 -13.575 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.450 10.697 -13.196 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.423 8.946 -13.802 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.732 8.840 -14.304 1.00 0.00 H new ATOM 1361 N MET A 46 10.240 12.777 -10.986 1.00 0.00 N ATOM 1362 CA MET A 46 11.640 12.948 -11.338 1.00 0.00 C ATOM 1363 C MET A 46 11.886 12.587 -12.804 1.00 0.00 C ATOM 1364 O MET A 46 12.571 13.316 -13.520 1.00 0.00 O ATOM 1365 CB MET A 46 12.505 12.060 -10.440 1.00 0.00 C ATOM 1366 CG MET A 46 13.990 12.377 -10.623 1.00 0.00 C ATOM 1367 SD MET A 46 14.974 10.937 -10.239 1.00 0.00 S ATOM 1368 CE MET A 46 14.963 11.022 -8.455 1.00 0.00 C ATOM 0 H MET A 46 10.075 12.206 -10.157 1.00 0.00 H new ATOM 0 HA MET A 46 11.906 13.995 -11.193 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.224 12.207 -9.397 1.00 0.00 H new ATOM 0 HB3 MET A 46 12.322 11.011 -10.674 1.00 0.00 H new ATOM 0 HG2 MET A 46 14.179 12.694 -11.649 1.00 0.00 H new ATOM 0 HG3 MET A 46 14.276 13.206 -9.976 1.00 0.00 H new ATOM 0 HE1 MET A 46 14.802 10.025 -8.044 1.00 0.00 H new ATOM 0 HE2 MET A 46 15.919 11.409 -8.103 1.00 0.00 H new ATOM 0 HE3 MET A 46 14.161 11.684 -8.127 1.00 0.00 H new ATOM 1378 N LYS A 47 11.315 11.462 -13.207 1.00 0.00 N ATOM 1379 CA LYS A 47 11.463 10.995 -14.574 1.00 0.00 C ATOM 1380 C LYS A 47 11.009 12.095 -15.536 1.00 0.00 C ATOM 1381 O LYS A 47 11.565 12.242 -16.624 1.00 0.00 O ATOM 1382 CB LYS A 47 10.731 9.666 -14.769 1.00 0.00 C ATOM 1383 CG LYS A 47 10.740 9.245 -16.241 1.00 0.00 C ATOM 1384 CD LYS A 47 9.449 8.513 -16.610 1.00 0.00 C ATOM 1385 CE LYS A 47 8.316 9.503 -16.888 1.00 0.00 C ATOM 1386 NZ LYS A 47 7.489 9.038 -18.023 1.00 0.00 N ATOM 0 H LYS A 47 10.748 10.860 -12.610 1.00 0.00 H new ATOM 0 HA LYS A 47 12.510 10.790 -14.795 1.00 0.00 H new ATOM 0 HB2 LYS A 47 11.205 8.894 -14.163 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.703 9.759 -14.420 1.00 0.00 H new ATOM 0 HG2 LYS A 47 10.857 10.125 -16.874 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.596 8.598 -16.433 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.618 7.892 -17.490 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.161 7.845 -15.799 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.695 9.613 -15.999 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.731 10.486 -17.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.725 9.721 -18.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.082 8.956 -18.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.078 8.110 -17.796 1.00 0.00 H new ATOM 1399 N ASP A 48 10.003 12.839 -15.101 1.00 0.00 N ATOM 1400 CA ASP A 48 9.468 13.921 -15.909 1.00 0.00 C ATOM 1401 C ASP A 48 9.699 15.251 -15.191 1.00 0.00 C ATOM 1402 O ASP A 48 8.882 16.165 -15.292 1.00 0.00 O ATOM 1403 CB ASP A 48 7.962 13.755 -16.124 1.00 0.00 C ATOM 1404 CG ASP A 48 7.508 13.802 -17.584 1.00 0.00 C ATOM 1405 OD1 ASP A 48 8.223 14.311 -18.460 1.00 0.00 O ATOM 1406 OD2 ASP A 48 6.351 13.279 -17.813 1.00 0.00 O ATOM 0 H ASP A 48 9.544 12.714 -14.199 1.00 0.00 H new ATOM 0 HA ASP A 48 9.975 13.903 -16.874 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.652 12.803 -15.693 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.443 14.539 -15.572 1.00 0.00 H new ATOM 1412 N CYS A 49 10.817 15.319 -14.483 1.00 0.00 N ATOM 1413 CA CYS A 49 11.166 16.523 -13.747 1.00 0.00 C ATOM 1414 C CYS A 49 11.200 17.693 -14.732 1.00 0.00 C ATOM 1415 O CYS A 49 12.069 17.754 -15.600 1.00 0.00 O ATOM 1416 CB CYS A 49 12.492 16.365 -13.001 1.00 0.00 C ATOM 1417 SG CYS A 49 12.776 17.813 -11.919 1.00 0.00 S ATOM 0 H CYS A 49 11.493 14.560 -14.403 1.00 0.00 H new ATOM 0 HA CYS A 49 10.415 16.716 -12.981 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.477 15.452 -12.405 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.311 16.267 -13.714 1.00 0.00 H new ATOM 0 HG CYS A 49 12.284 17.576 -10.739 1.00 0.00 H new ATOM 1422 N THR A 50 10.244 18.595 -14.563 1.00 0.00 N ATOM 1423 CA THR A 50 10.153 19.761 -15.426 1.00 0.00 C ATOM 1424 C THR A 50 11.054 20.882 -14.904 1.00 0.00 C ATOM 1425 O THR A 50 11.051 21.987 -15.444 1.00 0.00 O ATOM 1426 CB THR A 50 8.680 20.161 -15.527 1.00 0.00 C ATOM 1427 OG1 THR A 50 8.690 21.310 -16.370 1.00 0.00 O ATOM 1428 CG2 THR A 50 8.122 20.678 -14.200 1.00 0.00 C ATOM 0 H THR A 50 9.525 18.542 -13.841 1.00 0.00 H new ATOM 0 HA THR A 50 10.513 19.539 -16.431 1.00 0.00 H new ATOM 0 HB THR A 50 8.093 19.305 -15.859 1.00 0.00 H new ATOM 0 HG1 THR A 50 9.607 21.645 -16.456 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.074 20.948 -14.327 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.207 19.900 -13.442 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.687 21.555 -13.885 1.00 0.00 H new