USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=10 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 42:sc= -1.39 USER MOD Set 1.2: A 39 CYS SG : rot -51:sc= -3.99! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -12.5! C(o=-18!,f=-18!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 167:sc= -0.392! USER MOD Set 2.2: A 17 ASN : amide:sc= 0.264 K(o=-2.4,f=-8.7!) USER MOD Set 2.3: A 18 CYS SG : rot -66:sc= -2.41! USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.268 K(o=-2.4,f=-8) USER MOD Set 2.5: A 28 CYS SG : rot 75:sc= 0.423 USER MOD Single : A 5 ASN : amide:sc= -0.183 K(o=-0.18,f=-1.1) USER MOD Single : A 8 ASN : amide:sc= -12.7! C(o=-13!,f=-14!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0.42) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.000759 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= -1.05 X(o=-1,f=-1.2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -4.81! C(o=-4.8!,f=-10!) USER MOD Single : A 46 MET CE :methyl -136:sc= -1.58 (180deg=-3.09!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -40:sc= 0.75 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 6.960 -10.760 -3.551 1.00 0.00 N ATOM 714 CA ASN A 5 7.524 -9.667 -4.324 1.00 0.00 C ATOM 715 C ASN A 5 8.179 -8.663 -3.375 1.00 0.00 C ATOM 716 O ASN A 5 9.019 -7.866 -3.791 1.00 0.00 O ATOM 717 CB ASN A 5 6.438 -8.932 -5.114 1.00 0.00 C ATOM 718 CG ASN A 5 6.946 -8.527 -6.498 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.700 -9.238 -7.144 1.00 0.00 O ATOM 720 ND2 ASN A 5 6.494 -7.350 -6.917 1.00 0.00 N ATOM 0 HA ASN A 5 8.253 -10.086 -5.018 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.562 -9.573 -5.217 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.121 -8.045 -4.565 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.776 -6.991 -7.829 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.865 -6.806 -6.326 1.00 0.00 H new ATOM 727 N PHE A 6 7.771 -8.731 -2.116 1.00 0.00 N ATOM 728 CA PHE A 6 8.308 -7.838 -1.104 1.00 0.00 C ATOM 729 C PHE A 6 9.828 -7.977 -1.002 1.00 0.00 C ATOM 730 O PHE A 6 10.495 -7.124 -0.416 1.00 0.00 O ATOM 731 CB PHE A 6 7.680 -8.244 0.231 1.00 0.00 C ATOM 732 CG PHE A 6 6.650 -7.246 0.763 1.00 0.00 C ATOM 733 CD1 PHE A 6 6.851 -5.911 0.603 1.00 0.00 C ATOM 734 CD2 PHE A 6 5.533 -7.695 1.396 1.00 0.00 C ATOM 735 CE1 PHE A 6 5.895 -4.985 1.097 1.00 0.00 C ATOM 736 CE2 PHE A 6 4.576 -6.769 1.890 1.00 0.00 C ATOM 737 CZ PHE A 6 4.778 -5.433 1.731 1.00 0.00 C ATOM 0 H PHE A 6 7.074 -9.392 -1.774 1.00 0.00 H new ATOM 0 HA PHE A 6 8.081 -6.804 -1.362 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.202 -9.217 0.115 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.471 -8.364 0.971 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.738 -5.555 0.100 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.374 -8.756 1.523 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.055 -3.925 0.969 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.688 -7.125 2.392 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.052 -4.728 2.108 1.00 0.00 H new ATOM 747 N ARG A 7 10.333 -9.055 -1.582 1.00 0.00 N ATOM 748 CA ARG A 7 11.762 -9.316 -1.564 1.00 0.00 C ATOM 749 C ARG A 7 12.518 -8.178 -2.252 1.00 0.00 C ATOM 750 O ARG A 7 13.746 -8.122 -2.198 1.00 0.00 O ATOM 751 CB ARG A 7 12.090 -10.635 -2.265 1.00 0.00 C ATOM 752 CG ARG A 7 11.620 -10.614 -3.721 1.00 0.00 C ATOM 753 CD ARG A 7 12.794 -10.822 -4.680 1.00 0.00 C ATOM 754 NE ARG A 7 13.019 -9.597 -5.479 1.00 0.00 N ATOM 755 CZ ARG A 7 12.314 -9.274 -6.584 1.00 0.00 C ATOM 756 NH1 ARG A 7 11.332 -10.085 -7.033 1.00 0.00 N ATOM 757 NH2 ARG A 7 12.600 -8.153 -7.221 1.00 0.00 N ATOM 0 H ARG A 7 9.777 -9.759 -2.068 1.00 0.00 H new ATOM 0 HA ARG A 7 12.073 -9.385 -0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.165 -10.813 -2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.612 -11.460 -1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.875 -11.394 -3.878 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.134 -9.662 -3.936 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.694 -11.069 -4.117 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.589 -11.664 -5.341 1.00 0.00 H new ATOM 0 HE ARG A 7 13.753 -8.957 -5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.118 -10.950 -6.536 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.805 -9.833 -7.869 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.344 -7.546 -6.876 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.077 -7.894 -8.058 1.00 0.00 H new ATOM 770 N ASN A 8 11.753 -7.299 -2.883 1.00 0.00 N ATOM 771 CA ASN A 8 12.336 -6.165 -3.581 1.00 0.00 C ATOM 772 C ASN A 8 13.182 -5.350 -2.602 1.00 0.00 C ATOM 773 O ASN A 8 14.113 -4.657 -3.008 1.00 0.00 O ATOM 774 CB ASN A 8 11.248 -5.248 -4.144 1.00 0.00 C ATOM 775 CG ASN A 8 10.452 -4.586 -3.019 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.173 -5.178 -1.988 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.100 -3.329 -3.272 1.00 0.00 N ATOM 0 H ASN A 8 10.735 -7.349 -2.926 1.00 0.00 H new ATOM 0 HA ASN A 8 12.944 -6.548 -4.400 1.00 0.00 H new ATOM 0 HB2 ASN A 8 11.703 -4.482 -4.772 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.575 -5.824 -4.780 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.564 -2.801 -2.583 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.366 -2.893 -4.155 1.00 0.00 H new ATOM 784 N GLN A 9 12.827 -5.457 -1.330 1.00 0.00 N ATOM 785 CA GLN A 9 13.542 -4.738 -0.289 1.00 0.00 C ATOM 786 C GLN A 9 15.008 -5.174 -0.254 1.00 0.00 C ATOM 787 O GLN A 9 15.831 -4.547 0.412 1.00 0.00 O ATOM 788 CB GLN A 9 12.878 -4.940 1.074 1.00 0.00 C ATOM 789 CG GLN A 9 11.474 -4.333 1.095 1.00 0.00 C ATOM 790 CD GLN A 9 10.681 -4.825 2.308 1.00 0.00 C ATOM 791 OE1 GLN A 9 10.139 -5.917 2.327 1.00 0.00 O ATOM 792 NE2 GLN A 9 10.647 -3.960 3.318 1.00 0.00 N ATOM 0 H GLN A 9 12.053 -6.031 -0.996 1.00 0.00 H new ATOM 0 HA GLN A 9 13.504 -3.673 -0.520 1.00 0.00 H new ATOM 0 HB2 GLN A 9 12.821 -6.005 1.301 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.488 -4.481 1.852 1.00 0.00 H new ATOM 0 HG2 GLN A 9 11.545 -3.246 1.119 1.00 0.00 H new ATOM 0 HG3 GLN A 9 10.946 -4.598 0.179 1.00 0.00 H new ATOM 0 HE21 GLN A 9 11.123 -3.062 3.236 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.145 -4.195 4.174 1.00 0.00 H new ATOM 801 N ARG A 10 15.292 -6.245 -0.981 1.00 0.00 N ATOM 802 CA ARG A 10 16.645 -6.772 -1.042 1.00 0.00 C ATOM 803 C ARG A 10 17.486 -5.961 -2.032 1.00 0.00 C ATOM 804 O ARG A 10 18.663 -6.254 -2.235 1.00 0.00 O ATOM 805 CB ARG A 10 16.645 -8.242 -1.466 1.00 0.00 C ATOM 806 CG ARG A 10 16.274 -8.386 -2.944 1.00 0.00 C ATOM 807 CD ARG A 10 17.498 -8.754 -3.784 1.00 0.00 C ATOM 808 NE ARG A 10 17.298 -8.328 -5.186 1.00 0.00 N ATOM 809 CZ ARG A 10 16.520 -8.984 -6.074 1.00 0.00 C ATOM 810 NH1 ARG A 10 15.863 -10.105 -5.711 1.00 0.00 N ATOM 811 NH2 ARG A 10 16.413 -8.512 -7.302 1.00 0.00 N ATOM 0 H ARG A 10 14.608 -6.762 -1.533 1.00 0.00 H new ATOM 0 HA ARG A 10 17.077 -6.694 -0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.630 -8.675 -1.291 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.938 -8.801 -0.854 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.507 -9.153 -3.057 1.00 0.00 H new ATOM 0 HG3 ARG A 10 15.847 -7.452 -3.308 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.388 -8.276 -3.374 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.667 -9.830 -3.743 1.00 0.00 H new ATOM 0 HE ARG A 10 17.778 -7.485 -5.502 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.952 -10.463 -4.760 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.277 -10.595 -6.388 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.914 -7.664 -7.568 1.00 0.00 H new ATOM 0 HH22 ARG A 10 15.830 -8.995 -7.985 1.00 0.00 H new ATOM 824 N LYS A 11 16.847 -4.961 -2.620 1.00 0.00 N ATOM 825 CA LYS A 11 17.522 -4.107 -3.584 1.00 0.00 C ATOM 826 C LYS A 11 17.326 -2.643 -3.186 1.00 0.00 C ATOM 827 O LYS A 11 17.146 -1.782 -4.047 1.00 0.00 O ATOM 828 CB LYS A 11 17.054 -4.428 -5.004 1.00 0.00 C ATOM 829 CG LYS A 11 17.699 -3.485 -6.021 1.00 0.00 C ATOM 830 CD LYS A 11 17.958 -4.202 -7.347 1.00 0.00 C ATOM 831 CE LYS A 11 16.896 -3.835 -8.386 1.00 0.00 C ATOM 832 NZ LYS A 11 17.050 -4.666 -9.601 1.00 0.00 N ATOM 0 H LYS A 11 15.870 -4.722 -2.448 1.00 0.00 H new ATOM 0 HA LYS A 11 18.595 -4.298 -3.578 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.306 -5.460 -5.249 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.969 -4.343 -5.061 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.049 -2.626 -6.189 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.638 -3.101 -5.622 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.946 -3.935 -7.722 1.00 0.00 H new ATOM 0 HD3 LYS A 11 17.958 -5.280 -7.187 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.901 -3.978 -7.964 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.983 -2.780 -8.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.322 -4.404 -10.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.992 -4.509 -10.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.944 -5.670 -9.351 1.00 0.00 H new ATOM 845 N THR A 12 17.367 -2.406 -1.884 1.00 0.00 N ATOM 846 CA THR A 12 17.195 -1.060 -1.363 1.00 0.00 C ATOM 847 C THR A 12 16.182 -0.286 -2.208 1.00 0.00 C ATOM 848 O THR A 12 16.437 0.852 -2.602 1.00 0.00 O ATOM 849 CB THR A 12 18.572 -0.396 -1.304 1.00 0.00 C ATOM 850 OG1 THR A 12 18.403 0.676 -0.382 1.00 0.00 O ATOM 851 CG2 THR A 12 18.945 0.296 -2.617 1.00 0.00 C ATOM 0 H THR A 12 17.517 -3.123 -1.174 1.00 0.00 H new ATOM 0 HA THR A 12 16.783 -1.076 -0.354 1.00 0.00 H new ATOM 0 HB THR A 12 19.325 -1.146 -1.062 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.250 1.159 -0.283 1.00 0.00 H new ATOM 0 HG21 THR A 12 19.931 0.751 -2.521 1.00 0.00 H new ATOM 0 HG22 THR A 12 18.960 -0.437 -3.423 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.210 1.068 -2.843 1.00 0.00 H new ATOM 859 N VAL A 13 15.054 -0.932 -2.463 1.00 0.00 N ATOM 860 CA VAL A 13 14.002 -0.319 -3.255 1.00 0.00 C ATOM 861 C VAL A 13 13.892 1.163 -2.889 1.00 0.00 C ATOM 862 O VAL A 13 14.255 1.562 -1.783 1.00 0.00 O ATOM 863 CB VAL A 13 12.690 -1.080 -3.061 1.00 0.00 C ATOM 864 CG1 VAL A 13 12.732 -2.434 -3.774 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.370 -1.253 -1.575 1.00 0.00 C ATOM 0 H VAL A 13 14.846 -1.875 -2.135 1.00 0.00 H new ATOM 0 HA VAL A 13 14.242 -0.376 -4.317 1.00 0.00 H new ATOM 0 HB VAL A 13 11.891 -0.489 -3.509 1.00 0.00 H new ATOM 0 HG11 VAL A 13 11.787 -2.955 -3.621 1.00 0.00 H new ATOM 0 HG12 VAL A 13 12.892 -2.279 -4.841 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.547 -3.033 -3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.432 -1.797 -1.466 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.172 -1.812 -1.093 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.278 -0.273 -1.106 1.00 0.00 H new ATOM 875 N LYS A 14 13.391 1.938 -3.838 1.00 0.00 N ATOM 876 CA LYS A 14 13.230 3.368 -3.630 1.00 0.00 C ATOM 877 C LYS A 14 11.741 3.694 -3.498 1.00 0.00 C ATOM 878 O LYS A 14 10.925 3.217 -4.286 1.00 0.00 O ATOM 879 CB LYS A 14 13.936 4.154 -4.736 1.00 0.00 C ATOM 880 CG LYS A 14 13.102 4.164 -6.019 1.00 0.00 C ATOM 881 CD LYS A 14 13.999 4.081 -7.256 1.00 0.00 C ATOM 882 CE LYS A 14 14.052 5.425 -7.985 1.00 0.00 C ATOM 883 NZ LYS A 14 15.413 6.002 -7.912 1.00 0.00 N ATOM 0 H LYS A 14 13.091 1.604 -4.754 1.00 0.00 H new ATOM 0 HA LYS A 14 13.708 3.674 -2.700 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.112 5.177 -4.404 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.912 3.711 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.407 3.324 -6.012 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.502 5.073 -6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.005 3.783 -6.961 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.624 3.312 -7.931 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.763 5.291 -9.027 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.334 6.115 -7.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.431 6.914 -8.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.675 6.148 -6.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.091 5.350 -8.357 1.00 0.00 H new ATOM 896 N CYS A 15 11.432 4.505 -2.496 1.00 0.00 N ATOM 897 CA CYS A 15 10.055 4.900 -2.251 1.00 0.00 C ATOM 898 C CYS A 15 9.632 5.875 -3.352 1.00 0.00 C ATOM 899 O CYS A 15 10.152 6.987 -3.434 1.00 0.00 O ATOM 900 CB CYS A 15 9.880 5.503 -0.855 1.00 0.00 C ATOM 901 SG CYS A 15 8.113 5.864 -0.548 1.00 0.00 S ATOM 0 H CYS A 15 12.111 4.899 -1.845 1.00 0.00 H new ATOM 0 HA CYS A 15 9.411 4.021 -2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.255 4.811 -0.101 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.467 6.417 -0.768 1.00 0.00 H new ATOM 0 HG CYS A 15 7.934 6.115 0.715 1.00 0.00 H new ATOM 906 N PHE A 16 8.694 5.423 -4.169 1.00 0.00 N ATOM 907 CA PHE A 16 8.195 6.241 -5.262 1.00 0.00 C ATOM 908 C PHE A 16 7.217 7.302 -4.751 1.00 0.00 C ATOM 909 O PHE A 16 6.579 7.995 -5.541 1.00 0.00 O ATOM 910 CB PHE A 16 7.458 5.305 -6.222 1.00 0.00 C ATOM 911 CG PHE A 16 8.378 4.546 -7.181 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.411 5.193 -7.785 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.163 3.227 -7.428 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.266 4.489 -8.675 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.017 2.523 -8.318 1.00 0.00 C ATOM 916 CZ PHE A 16 10.050 3.169 -8.922 1.00 0.00 C ATOM 0 H PHE A 16 8.265 4.500 -4.097 1.00 0.00 H new ATOM 0 HA PHE A 16 9.023 6.754 -5.750 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.883 4.585 -5.641 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.744 5.887 -6.804 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.581 6.241 -7.588 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.343 2.714 -6.948 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.087 5.001 -9.155 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.846 1.475 -8.515 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.700 2.633 -9.598 1.00 0.00 H new ATOM 926 N ASN A 17 7.131 7.393 -3.431 1.00 0.00 N ATOM 927 CA ASN A 17 6.241 8.357 -2.806 1.00 0.00 C ATOM 928 C ASN A 17 7.057 9.555 -2.317 1.00 0.00 C ATOM 929 O ASN A 17 6.810 10.688 -2.727 1.00 0.00 O ATOM 930 CB ASN A 17 5.529 7.745 -1.598 1.00 0.00 C ATOM 931 CG ASN A 17 4.208 8.464 -1.318 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.531 8.944 -2.212 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.878 8.510 -0.030 1.00 0.00 N ATOM 0 H ASN A 17 7.662 6.816 -2.779 1.00 0.00 H new ATOM 0 HA ASN A 17 5.500 8.662 -3.545 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.340 6.687 -1.780 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.174 7.807 -0.721 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.013 8.967 0.259 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.490 8.088 0.669 1.00 0.00 H new ATOM 940 N CYS A 18 8.014 9.263 -1.447 1.00 0.00 N ATOM 941 CA CYS A 18 8.869 10.302 -0.898 1.00 0.00 C ATOM 942 C CYS A 18 10.129 10.393 -1.759 1.00 0.00 C ATOM 943 O CYS A 18 10.596 11.489 -2.069 1.00 0.00 O ATOM 944 CB CYS A 18 9.200 10.043 0.573 1.00 0.00 C ATOM 945 SG CYS A 18 10.072 8.443 0.746 1.00 0.00 S ATOM 0 H CYS A 18 8.216 8.322 -1.109 1.00 0.00 H new ATOM 0 HA CYS A 18 8.345 11.258 -0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.822 10.849 0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.284 10.033 1.164 1.00 0.00 H new ATOM 0 HG CYS A 18 9.269 7.474 0.420 1.00 0.00 H new ATOM 950 N GLY A 19 10.644 9.228 -2.124 1.00 0.00 N ATOM 951 CA GLY A 19 11.842 9.162 -2.944 1.00 0.00 C ATOM 952 C GLY A 19 13.061 8.781 -2.103 1.00 0.00 C ATOM 953 O GLY A 19 14.180 9.199 -2.400 1.00 0.00 O ATOM 0 H GLY A 19 10.253 8.322 -1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.702 8.431 -3.740 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.013 10.126 -3.423 1.00 0.00 H new ATOM 957 N LYS A 20 12.806 7.991 -1.071 1.00 0.00 N ATOM 958 CA LYS A 20 13.868 7.549 -0.185 1.00 0.00 C ATOM 959 C LYS A 20 14.021 6.030 -0.297 1.00 0.00 C ATOM 960 O LYS A 20 13.030 5.307 -0.369 1.00 0.00 O ATOM 961 CB LYS A 20 13.615 8.037 1.243 1.00 0.00 C ATOM 962 CG LYS A 20 14.487 9.250 1.571 1.00 0.00 C ATOM 963 CD LYS A 20 15.164 9.086 2.934 1.00 0.00 C ATOM 964 CE LYS A 20 16.628 9.528 2.877 1.00 0.00 C ATOM 965 NZ LYS A 20 17.325 9.175 4.133 1.00 0.00 N ATOM 0 H LYS A 20 11.878 7.645 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 20 14.819 7.990 -0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.563 8.298 1.361 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.824 7.233 1.948 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.244 9.378 0.798 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.876 10.153 1.571 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.632 9.674 3.681 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.107 8.044 3.249 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.125 9.052 2.032 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.683 10.604 2.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 18.317 9.482 4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.860 9.649 4.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 17.289 8.145 4.273 1.00 0.00 H new ATOM 978 N GLU A 21 15.272 5.593 -0.309 1.00 0.00 N ATOM 979 CA GLU A 21 15.569 4.174 -0.412 1.00 0.00 C ATOM 980 C GLU A 21 15.459 3.509 0.961 1.00 0.00 C ATOM 981 O GLU A 21 15.793 4.116 1.978 1.00 0.00 O ATOM 982 CB GLU A 21 16.952 3.945 -1.024 1.00 0.00 C ATOM 983 CG GLU A 21 16.884 3.959 -2.552 1.00 0.00 C ATOM 984 CD GLU A 21 18.001 4.822 -3.142 1.00 0.00 C ATOM 985 OE1 GLU A 21 18.936 5.205 -2.423 1.00 0.00 O ATOM 986 OE2 GLU A 21 17.874 5.095 -4.397 1.00 0.00 O ATOM 0 H GLU A 21 16.092 6.197 -0.249 1.00 0.00 H new ATOM 0 HA GLU A 21 14.836 3.716 -1.076 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.639 4.718 -0.680 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.351 2.990 -0.683 1.00 0.00 H new ATOM 0 HG2 GLU A 21 16.966 2.941 -2.933 1.00 0.00 H new ATOM 0 HG3 GLU A 21 15.915 4.342 -2.873 1.00 0.00 H new ATOM 994 N GLY A 22 14.989 2.270 0.947 1.00 0.00 N ATOM 995 CA GLY A 22 14.832 1.515 2.179 1.00 0.00 C ATOM 996 C GLY A 22 13.388 1.037 2.349 1.00 0.00 C ATOM 997 O GLY A 22 13.131 0.069 3.063 1.00 0.00 O ATOM 0 H GLY A 22 14.712 1.770 0.102 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.504 0.657 2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.116 2.136 3.029 1.00 0.00 H new ATOM 1001 N HIS A 23 12.485 1.737 1.679 1.00 0.00 N ATOM 1002 CA HIS A 23 11.074 1.397 1.747 1.00 0.00 C ATOM 1003 C HIS A 23 10.377 1.839 0.458 1.00 0.00 C ATOM 1004 O HIS A 23 10.863 2.725 -0.242 1.00 0.00 O ATOM 1005 CB HIS A 23 10.431 1.990 3.002 1.00 0.00 C ATOM 1006 CG HIS A 23 10.107 3.461 2.889 1.00 0.00 C ATOM 1007 ND1 HIS A 23 10.991 4.454 3.273 1.00 0.00 N ATOM 1008 CD2 HIS A 23 8.989 4.095 2.433 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.420 5.629 3.053 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.179 5.404 2.532 1.00 0.00 N ATOM 0 H HIS A 23 12.703 2.538 1.086 1.00 0.00 H new ATOM 0 HA HIS A 23 10.961 0.316 1.828 1.00 0.00 H new ATOM 0 HB2 HIS A 23 9.515 1.442 3.222 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.102 1.840 3.847 1.00 0.00 H new ATOM 0 HD1 HIS A 23 11.923 4.306 3.660 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.099 3.613 2.055 1.00 0.00 H new ATOM 0 HE1 HIS A 23 10.860 6.595 3.251 1.00 0.00 H new ATOM 1018 N ILE A 24 9.248 1.201 0.185 1.00 0.00 N ATOM 1019 CA ILE A 24 8.479 1.517 -1.007 1.00 0.00 C ATOM 1020 C ILE A 24 7.214 2.277 -0.606 1.00 0.00 C ATOM 1021 O ILE A 24 6.805 2.240 0.554 1.00 0.00 O ATOM 1022 CB ILE A 24 8.203 0.249 -1.818 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.121 -0.603 -1.154 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.491 -0.542 -2.054 1.00 0.00 C ATOM 1025 CD1 ILE A 24 6.661 -1.728 -2.083 1.00 0.00 C ATOM 0 H ILE A 24 8.847 0.467 0.769 1.00 0.00 H new ATOM 0 HA ILE A 24 9.049 2.172 -1.666 1.00 0.00 H new ATOM 0 HB ILE A 24 7.823 0.546 -2.796 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.506 -1.027 -0.226 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.270 0.025 -0.889 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.267 -1.438 -2.633 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.202 0.076 -2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 24 9.923 -0.828 -1.095 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.891 -2.319 -1.586 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.255 -1.300 -2.999 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.509 -2.368 -2.327 1.00 0.00 H new ATOM 1037 N ALA A 25 6.630 2.949 -1.587 1.00 0.00 N ATOM 1038 CA ALA A 25 5.419 3.718 -1.350 1.00 0.00 C ATOM 1039 C ALA A 25 4.416 2.857 -0.579 1.00 0.00 C ATOM 1040 O ALA A 25 3.696 3.358 0.283 1.00 0.00 O ATOM 1041 CB ALA A 25 4.858 4.212 -2.685 1.00 0.00 C ATOM 0 H ALA A 25 6.972 2.977 -2.547 1.00 0.00 H new ATOM 0 HA ALA A 25 5.635 4.597 -0.742 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.950 4.788 -2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.597 4.842 -3.179 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.626 3.358 -3.321 1.00 0.00 H new ATOM 1047 N LYS A 26 4.402 1.576 -0.917 1.00 0.00 N ATOM 1048 CA LYS A 26 3.499 0.641 -0.268 1.00 0.00 C ATOM 1049 C LYS A 26 3.800 0.606 1.232 1.00 0.00 C ATOM 1050 O LYS A 26 2.884 0.658 2.052 1.00 0.00 O ATOM 1051 CB LYS A 26 3.573 -0.732 -0.941 1.00 0.00 C ATOM 1052 CG LYS A 26 3.381 -0.611 -2.455 1.00 0.00 C ATOM 1053 CD LYS A 26 1.939 -0.935 -2.851 1.00 0.00 C ATOM 1054 CE LYS A 26 1.847 -2.315 -3.506 1.00 0.00 C ATOM 1055 NZ LYS A 26 1.004 -2.258 -4.720 1.00 0.00 N ATOM 0 H LYS A 26 5.002 1.164 -1.632 1.00 0.00 H new ATOM 0 HA LYS A 26 2.466 0.970 -0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.537 -1.194 -0.729 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.808 -1.387 -0.525 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.633 0.399 -2.778 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.064 -1.289 -2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.300 -0.904 -1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.568 -0.176 -3.540 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.845 -2.668 -3.766 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.429 -3.032 -2.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.953 -3.203 -5.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.047 -1.942 -4.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.419 -1.589 -5.400 1.00 0.00 H new ATOM 1068 N ASN A 27 5.084 0.520 1.543 1.00 0.00 N ATOM 1069 CA ASN A 27 5.516 0.479 2.931 1.00 0.00 C ATOM 1070 C ASN A 27 5.828 1.899 3.406 1.00 0.00 C ATOM 1071 O ASN A 27 6.438 2.085 4.457 1.00 0.00 O ATOM 1072 CB ASN A 27 6.785 -0.361 3.086 1.00 0.00 C ATOM 1073 CG ASN A 27 6.625 -1.728 2.417 1.00 0.00 C ATOM 1074 OD1 ASN A 27 5.545 -2.293 2.352 1.00 0.00 O ATOM 1075 ND2 ASN A 27 7.756 -2.227 1.927 1.00 0.00 N ATOM 0 H ASN A 27 5.840 0.478 0.859 1.00 0.00 H new ATOM 0 HA ASN A 27 4.714 0.035 3.522 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.630 0.167 2.645 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.010 -0.494 4.144 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.754 -3.135 1.463 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.626 -1.702 2.015 1.00 0.00 H new ATOM 1082 N CYS A 28 5.395 2.863 2.608 1.00 0.00 N ATOM 1083 CA CYS A 28 5.619 4.262 2.934 1.00 0.00 C ATOM 1084 C CYS A 28 4.501 4.724 3.870 1.00 0.00 C ATOM 1085 O CYS A 28 3.337 4.378 3.669 1.00 0.00 O ATOM 1086 CB CYS A 28 5.705 5.129 1.677 1.00 0.00 C ATOM 1087 SG CYS A 28 6.157 6.844 2.129 1.00 0.00 S ATOM 0 H CYS A 28 4.890 2.704 1.736 1.00 0.00 H new ATOM 0 HA CYS A 28 6.580 4.370 3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.446 4.718 0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.749 5.122 1.154 1.00 0.00 H new ATOM 0 HG CYS A 28 7.420 6.894 2.432 1.00 0.00 H new ATOM 1092 N ARG A 29 4.892 5.495 4.873 1.00 0.00 N ATOM 1093 CA ARG A 29 3.937 6.008 5.840 1.00 0.00 C ATOM 1094 C ARG A 29 3.204 7.224 5.270 1.00 0.00 C ATOM 1095 O ARG A 29 2.050 7.475 5.613 1.00 0.00 O ATOM 1096 CB ARG A 29 4.632 6.404 7.143 1.00 0.00 C ATOM 1097 CG ARG A 29 3.628 6.495 8.295 1.00 0.00 C ATOM 1098 CD ARG A 29 4.261 7.152 9.523 1.00 0.00 C ATOM 1099 NE ARG A 29 3.790 6.480 10.755 1.00 0.00 N ATOM 1100 CZ ARG A 29 4.341 5.357 11.263 1.00 0.00 C ATOM 1101 NH1 ARG A 29 5.390 4.770 10.648 1.00 0.00 N ATOM 1102 NH2 ARG A 29 3.840 4.843 12.370 1.00 0.00 N ATOM 0 H ARG A 29 5.858 5.777 5.037 1.00 0.00 H new ATOM 0 HA ARG A 29 3.220 5.214 6.051 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.403 5.672 7.385 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.132 7.364 7.015 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.757 7.070 7.979 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.274 5.497 8.554 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.347 7.092 9.459 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.002 8.210 9.554 1.00 0.00 H new ATOM 0 HE ARG A 29 2.999 6.891 11.251 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.772 5.175 9.793 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.801 3.922 11.038 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.048 5.294 12.829 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.244 3.995 12.767 1.00 0.00 H new ATOM 1115 N ALA A 30 3.905 7.946 4.409 1.00 0.00 N ATOM 1116 CA ALA A 30 3.336 9.131 3.788 1.00 0.00 C ATOM 1117 C ALA A 30 2.126 8.726 2.943 1.00 0.00 C ATOM 1118 O ALA A 30 2.030 7.584 2.496 1.00 0.00 O ATOM 1119 CB ALA A 30 4.411 9.842 2.964 1.00 0.00 C ATOM 0 H ALA A 30 4.862 7.734 4.126 1.00 0.00 H new ATOM 0 HA ALA A 30 2.989 9.833 4.546 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.984 10.730 2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.235 10.134 3.615 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.781 9.169 2.190 1.00 0.00 H new ATOM 1125 N PRO A 31 1.209 9.711 2.743 1.00 0.00 N ATOM 1126 CA PRO A 31 0.009 9.468 1.959 1.00 0.00 C ATOM 1127 C PRO A 31 0.332 9.418 0.465 1.00 0.00 C ATOM 1128 O PRO A 31 1.311 10.013 0.017 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.935 10.601 2.326 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.066 11.687 2.941 1.00 0.00 C ATOM 1131 CD PRO A 31 1.289 11.075 3.256 1.00 0.00 C ATOM 0 HA PRO A 31 -0.447 8.502 2.174 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.460 10.973 1.446 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.695 10.263 3.031 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.044 12.524 2.252 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.528 12.079 3.847 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.095 11.631 2.778 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.488 11.084 4.328 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.510 8.702 -0.267 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.328 8.568 -1.702 1.00 0.00 C ATOM 1141 C ARG A 32 -0.269 9.947 -2.362 1.00 0.00 C ATOM 1142 O ARG A 32 -1.286 10.630 -2.470 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.464 7.758 -2.328 1.00 0.00 C ATOM 1144 CG ARG A 32 -0.916 6.662 -3.244 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.972 5.295 -2.559 1.00 0.00 C ATOM 1146 NE ARG A 32 0.301 5.032 -1.850 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.515 5.319 -0.548 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.458 5.882 0.199 1.00 0.00 N ATOM 1149 NH2 ARG A 32 1.691 5.042 -0.017 1.00 0.00 N ATOM 0 H ARG A 32 -1.320 8.209 0.108 1.00 0.00 H new ATOM 0 HA ARG A 32 0.612 8.042 -1.869 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.072 7.310 -1.542 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.117 8.420 -2.897 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.493 6.633 -4.168 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.113 6.893 -3.518 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.803 5.266 -1.854 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.154 4.515 -3.299 1.00 0.00 H new ATOM 0 HE ARG A 32 1.064 4.608 -2.378 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.364 6.094 -0.219 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.288 6.095 1.182 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.421 4.618 -0.589 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.869 5.252 0.965 1.00 0.00 H new ATOM 1162 N LYS A 33 0.931 10.314 -2.785 1.00 0.00 N ATOM 1163 CA LYS A 33 1.135 11.600 -3.432 1.00 0.00 C ATOM 1164 C LYS A 33 1.935 11.396 -4.720 1.00 0.00 C ATOM 1165 O LYS A 33 2.233 10.264 -5.098 1.00 0.00 O ATOM 1166 CB LYS A 33 1.776 12.593 -2.460 1.00 0.00 C ATOM 1167 CG LYS A 33 0.755 13.626 -1.980 1.00 0.00 C ATOM 1168 CD LYS A 33 0.868 13.847 -0.470 1.00 0.00 C ATOM 1169 CE LYS A 33 -0.461 14.330 0.114 1.00 0.00 C ATOM 1170 NZ LYS A 33 -0.662 15.768 -0.173 1.00 0.00 N ATOM 0 H LYS A 33 1.772 9.744 -2.693 1.00 0.00 H new ATOM 0 HA LYS A 33 0.179 12.040 -3.716 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.186 12.057 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.609 13.099 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.914 14.569 -2.502 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.252 13.290 -2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.167 12.918 0.016 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.648 14.580 -0.263 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.282 13.751 -0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.474 14.163 1.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.569 16.079 0.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.112 16.318 0.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.671 15.919 -1.202 1.00 0.00 H new ATOM 1183 N LYS A 34 2.261 12.511 -5.359 1.00 0.00 N ATOM 1184 CA LYS A 34 3.020 12.468 -6.597 1.00 0.00 C ATOM 1185 C LYS A 34 3.874 13.733 -6.709 1.00 0.00 C ATOM 1186 O LYS A 34 3.795 14.453 -7.704 1.00 0.00 O ATOM 1187 CB LYS A 34 2.088 12.247 -7.790 1.00 0.00 C ATOM 1188 CG LYS A 34 1.162 13.447 -7.992 1.00 0.00 C ATOM 1189 CD LYS A 34 -0.120 13.034 -8.717 1.00 0.00 C ATOM 1190 CE LYS A 34 -1.359 13.421 -7.906 1.00 0.00 C ATOM 1191 NZ LYS A 34 -1.842 14.761 -8.307 1.00 0.00 N ATOM 0 H LYS A 34 2.013 13.448 -5.042 1.00 0.00 H new ATOM 0 HA LYS A 34 3.704 11.619 -6.596 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.678 12.083 -8.692 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.494 11.347 -7.630 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.913 13.885 -7.026 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.678 14.216 -8.567 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.158 13.512 -9.696 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.115 11.957 -8.888 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.146 12.683 -8.059 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.121 13.417 -6.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.683 15.009 -7.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.095 15.464 -8.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.088 14.753 -9.317 1.00 0.00 H new ATOM 1204 N GLY A 35 4.669 13.966 -5.675 1.00 0.00 N ATOM 1205 CA GLY A 35 5.535 15.132 -5.646 1.00 0.00 C ATOM 1206 C GLY A 35 6.959 14.768 -6.075 1.00 0.00 C ATOM 1207 O GLY A 35 7.559 13.846 -5.527 1.00 0.00 O ATOM 0 H GLY A 35 4.731 13.367 -4.852 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.137 15.901 -6.308 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.551 15.553 -4.641 1.00 0.00 H new ATOM 1211 N CYS A 36 7.456 15.512 -7.053 1.00 0.00 N ATOM 1212 CA CYS A 36 8.796 15.279 -7.562 1.00 0.00 C ATOM 1213 C CYS A 36 9.782 15.419 -6.400 1.00 0.00 C ATOM 1214 O CYS A 36 9.890 16.486 -5.798 1.00 0.00 O ATOM 1215 CB CYS A 36 9.135 16.225 -8.716 1.00 0.00 C ATOM 1216 SG CYS A 36 10.918 16.117 -9.112 1.00 0.00 S ATOM 0 H CYS A 36 6.954 16.276 -7.506 1.00 0.00 H new ATOM 0 HA CYS A 36 8.862 14.272 -7.974 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.543 15.967 -9.594 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.876 17.249 -8.446 1.00 0.00 H new ATOM 0 HG CYS A 36 11.295 14.873 -9.082 1.00 0.00 H new ATOM 1221 N TRP A 37 10.478 14.327 -6.122 1.00 0.00 N ATOM 1222 CA TRP A 37 11.452 14.315 -5.044 1.00 0.00 C ATOM 1223 C TRP A 37 12.755 14.913 -5.577 1.00 0.00 C ATOM 1224 O TRP A 37 13.841 14.446 -5.240 1.00 0.00 O ATOM 1225 CB TRP A 37 11.630 12.903 -4.482 1.00 0.00 C ATOM 1226 CG TRP A 37 10.603 11.893 -4.998 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.304 11.802 -4.683 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.845 10.828 -5.942 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.693 10.760 -5.351 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.659 10.150 -6.141 1.00 0.00 C ATOM 1231 CE3 TRP A 37 12.025 10.452 -6.606 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.540 9.053 -7.002 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.888 9.353 -7.464 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.703 8.659 -7.675 1.00 0.00 C ATOM 0 H TRP A 37 10.387 13.444 -6.625 1.00 0.00 H new ATOM 0 HA TRP A 37 11.107 14.921 -4.206 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.630 12.548 -4.730 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.568 12.945 -3.395 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.798 12.461 -3.993 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.713 10.488 -5.278 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.963 10.969 -6.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.601 8.538 -7.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.766 9.022 -7.999 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.679 7.820 -8.355 1.00 0.00 H new ATOM 1245 N LYS A 38 12.604 15.940 -6.401 1.00 0.00 N ATOM 1246 CA LYS A 38 13.755 16.608 -6.983 1.00 0.00 C ATOM 1247 C LYS A 38 13.591 18.122 -6.835 1.00 0.00 C ATOM 1248 O LYS A 38 14.505 18.808 -6.380 1.00 0.00 O ATOM 1249 CB LYS A 38 13.965 16.152 -8.429 1.00 0.00 C ATOM 1250 CG LYS A 38 15.429 15.787 -8.683 1.00 0.00 C ATOM 1251 CD LYS A 38 15.811 14.505 -7.939 1.00 0.00 C ATOM 1252 CE LYS A 38 17.286 14.527 -7.532 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.420 14.793 -6.083 1.00 0.00 N ATOM 0 H LYS A 38 11.702 16.325 -6.679 1.00 0.00 H new ATOM 0 HA LYS A 38 14.664 16.332 -6.449 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.330 15.291 -8.638 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.661 16.945 -9.112 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.594 15.654 -9.752 1.00 0.00 H new ATOM 0 HG3 LYS A 38 16.073 16.605 -8.360 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.187 14.395 -7.052 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.618 13.640 -8.574 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.751 13.572 -7.777 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.814 15.294 -8.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.427 14.805 -5.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.994 15.715 -5.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.933 14.047 -5.547 1.00 0.00 H new ATOM 1266 N CYS A 39 12.418 18.599 -7.226 1.00 0.00 N ATOM 1267 CA CYS A 39 12.122 20.019 -7.142 1.00 0.00 C ATOM 1268 C CYS A 39 11.075 20.227 -6.047 1.00 0.00 C ATOM 1269 O CYS A 39 11.078 21.252 -5.367 1.00 0.00 O ATOM 1270 CB CYS A 39 11.660 20.581 -8.488 1.00 0.00 C ATOM 1271 SG CYS A 39 10.288 19.567 -9.151 1.00 0.00 S ATOM 0 H CYS A 39 11.662 18.027 -7.602 1.00 0.00 H new ATOM 0 HA CYS A 39 13.028 20.568 -6.886 1.00 0.00 H new ATOM 0 HB2 CYS A 39 11.334 21.614 -8.368 1.00 0.00 H new ATOM 0 HB3 CYS A 39 12.491 20.589 -9.193 1.00 0.00 H new ATOM 0 HG CYS A 39 10.629 18.313 -9.136 1.00 0.00 H new ATOM 1276 N GLY A 40 10.204 19.238 -5.908 1.00 0.00 N ATOM 1277 CA GLY A 40 9.153 19.300 -4.907 1.00 0.00 C ATOM 1278 C GLY A 40 7.830 19.753 -5.528 1.00 0.00 C ATOM 1279 O GLY A 40 6.939 20.226 -4.823 1.00 0.00 O ATOM 0 H GLY A 40 10.205 18.389 -6.473 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.026 18.320 -4.447 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.442 19.990 -4.114 1.00 0.00 H new ATOM 1283 N LYS A 41 7.743 19.591 -6.840 1.00 0.00 N ATOM 1284 CA LYS A 41 6.544 19.978 -7.563 1.00 0.00 C ATOM 1285 C LYS A 41 5.620 18.765 -7.695 1.00 0.00 C ATOM 1286 O LYS A 41 6.045 17.703 -8.148 1.00 0.00 O ATOM 1287 CB LYS A 41 6.909 20.621 -8.902 1.00 0.00 C ATOM 1288 CG LYS A 41 6.171 21.948 -9.092 1.00 0.00 C ATOM 1289 CD LYS A 41 6.710 23.017 -8.140 1.00 0.00 C ATOM 1290 CE LYS A 41 5.618 23.497 -7.182 1.00 0.00 C ATOM 1291 NZ LYS A 41 5.021 24.761 -7.669 1.00 0.00 N ATOM 0 H LYS A 41 8.483 19.197 -7.421 1.00 0.00 H new ATOM 0 HA LYS A 41 5.995 20.740 -7.010 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.985 20.789 -8.947 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.658 19.941 -9.716 1.00 0.00 H new ATOM 0 HG2 LYS A 41 6.281 22.285 -10.123 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.105 21.804 -8.916 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.547 22.613 -7.570 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.092 23.861 -8.714 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.845 22.734 -7.091 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.038 23.646 -6.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.282 25.073 -7.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.759 25.491 -7.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.603 24.608 -8.609 1.00 0.00 H new ATOM 1304 N GLU A 42 4.373 18.964 -7.292 1.00 0.00 N ATOM 1305 CA GLU A 42 3.386 17.899 -7.360 1.00 0.00 C ATOM 1306 C GLU A 42 2.712 17.888 -8.733 1.00 0.00 C ATOM 1307 O GLU A 42 2.138 18.891 -9.155 1.00 0.00 O ATOM 1308 CB GLU A 42 2.352 18.040 -6.241 1.00 0.00 C ATOM 1309 CG GLU A 42 1.501 19.297 -6.436 1.00 0.00 C ATOM 1310 CD GLU A 42 0.567 19.516 -5.245 1.00 0.00 C ATOM 1311 OE1 GLU A 42 0.152 18.545 -4.595 1.00 0.00 O ATOM 1312 OE2 GLU A 42 0.274 20.748 -5.000 1.00 0.00 O ATOM 0 H GLU A 42 4.024 19.846 -6.918 1.00 0.00 H new ATOM 0 HA GLU A 42 3.896 16.946 -7.221 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.709 17.160 -6.222 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.858 18.085 -5.277 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.150 20.164 -6.558 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.915 19.206 -7.350 1.00 0.00 H new ATOM 1320 N GLY A 43 2.803 16.742 -9.392 1.00 0.00 N ATOM 1321 CA GLY A 43 2.208 16.588 -10.709 1.00 0.00 C ATOM 1322 C GLY A 43 3.163 15.862 -11.660 1.00 0.00 C ATOM 1323 O GLY A 43 2.756 14.948 -12.375 1.00 0.00 O ATOM 0 H GLY A 43 3.279 15.912 -9.039 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.275 16.030 -10.628 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.958 17.568 -11.116 1.00 0.00 H new ATOM 1327 N HIS A 44 4.413 16.298 -11.636 1.00 0.00 N ATOM 1328 CA HIS A 44 5.429 15.702 -12.487 1.00 0.00 C ATOM 1329 C HIS A 44 6.340 14.803 -11.648 1.00 0.00 C ATOM 1330 O HIS A 44 6.246 14.791 -10.422 1.00 0.00 O ATOM 1331 CB HIS A 44 6.200 16.781 -13.250 1.00 0.00 C ATOM 1332 CG HIS A 44 7.264 17.471 -12.430 1.00 0.00 C ATOM 1333 ND1 HIS A 44 7.095 18.737 -11.896 1.00 0.00 N ATOM 1334 CD2 HIS A 44 8.510 17.059 -12.059 1.00 0.00 C ATOM 1335 CE1 HIS A 44 8.196 19.061 -11.234 1.00 0.00 C ATOM 1336 NE2 HIS A 44 9.072 18.021 -11.337 1.00 0.00 N ATOM 0 H HIS A 44 4.746 17.057 -11.041 1.00 0.00 H new ATOM 0 HA HIS A 44 4.954 15.075 -13.241 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.666 16.329 -14.126 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.495 17.528 -13.614 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.963 16.111 -12.310 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.369 19.987 -10.705 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.005 17.988 -10.927 1.00 0.00 H new ATOM 1344 N GLN A 45 7.201 14.074 -12.342 1.00 0.00 N ATOM 1345 CA GLN A 45 8.128 13.175 -11.675 1.00 0.00 C ATOM 1346 C GLN A 45 9.568 13.511 -12.068 1.00 0.00 C ATOM 1347 O GLN A 45 9.799 14.210 -13.053 1.00 0.00 O ATOM 1348 CB GLN A 45 7.800 11.715 -11.993 1.00 0.00 C ATOM 1349 CG GLN A 45 7.837 11.460 -13.502 1.00 0.00 C ATOM 1350 CD GLN A 45 8.555 10.146 -13.817 1.00 0.00 C ATOM 1351 OE1 GLN A 45 9.586 9.821 -13.253 1.00 0.00 O ATOM 1352 NE2 GLN A 45 7.953 9.412 -14.749 1.00 0.00 N ATOM 0 H GLN A 45 7.277 14.087 -13.359 1.00 0.00 H new ATOM 0 HA GLN A 45 8.024 13.310 -10.598 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.514 11.061 -11.493 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.813 11.467 -11.603 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.821 11.427 -13.894 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.344 12.285 -14.002 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.091 9.744 -15.181 1.00 0.00 H new ATOM 0 HE22 GLN A 45 8.354 8.517 -15.031 1.00 0.00 H new ATOM 1361 N MET A 46 10.498 12.997 -11.277 1.00 0.00 N ATOM 1362 CA MET A 46 11.909 13.234 -11.529 1.00 0.00 C ATOM 1363 C MET A 46 12.269 12.908 -12.981 1.00 0.00 C ATOM 1364 O MET A 46 12.901 13.713 -13.662 1.00 0.00 O ATOM 1365 CB MET A 46 12.749 12.367 -10.588 1.00 0.00 C ATOM 1366 CG MET A 46 14.239 12.485 -10.918 1.00 0.00 C ATOM 1367 SD MET A 46 14.733 11.150 -11.995 1.00 0.00 S ATOM 1368 CE MET A 46 15.435 12.084 -13.345 1.00 0.00 C ATOM 0 H MET A 46 10.302 12.417 -10.461 1.00 0.00 H new ATOM 0 HA MET A 46 12.119 14.289 -11.350 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.576 12.671 -9.556 1.00 0.00 H new ATOM 0 HB3 MET A 46 12.436 11.326 -10.670 1.00 0.00 H new ATOM 0 HG2 MET A 46 14.439 13.443 -11.398 1.00 0.00 H new ATOM 0 HG3 MET A 46 14.826 12.459 -10.000 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.096 11.665 -14.292 1.00 0.00 H new ATOM 0 HE2 MET A 46 15.116 13.124 -13.273 1.00 0.00 H new ATOM 0 HE3 MET A 46 16.523 12.034 -13.295 1.00 0.00 H new ATOM 1378 N LYS A 47 11.851 11.726 -13.409 1.00 0.00 N ATOM 1379 CA LYS A 47 12.121 11.284 -14.767 1.00 0.00 C ATOM 1380 C LYS A 47 11.634 12.350 -15.752 1.00 0.00 C ATOM 1381 O LYS A 47 12.206 12.512 -16.828 1.00 0.00 O ATOM 1382 CB LYS A 47 11.516 9.900 -15.010 1.00 0.00 C ATOM 1383 CG LYS A 47 12.246 9.174 -16.142 1.00 0.00 C ATOM 1384 CD LYS A 47 11.413 9.181 -17.425 1.00 0.00 C ATOM 1385 CE LYS A 47 10.323 8.108 -17.377 1.00 0.00 C ATOM 1386 NZ LYS A 47 10.706 6.945 -18.210 1.00 0.00 N ATOM 0 H LYS A 47 11.328 11.061 -12.840 1.00 0.00 H new ATOM 0 HA LYS A 47 13.193 11.170 -14.925 1.00 0.00 H new ATOM 0 HB2 LYS A 47 11.574 9.308 -14.096 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.459 10.000 -15.259 1.00 0.00 H new ATOM 0 HG2 LYS A 47 13.207 9.654 -16.326 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.454 8.146 -15.845 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.957 10.162 -17.562 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.061 9.008 -18.284 1.00 0.00 H new ATOM 0 HE2 LYS A 47 10.163 7.789 -16.347 1.00 0.00 H new ATOM 0 HE3 LYS A 47 9.380 8.523 -17.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.956 6.225 -18.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 10.836 7.251 -19.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 11.595 6.540 -17.853 1.00 0.00 H new ATOM 1399 N ASP A 48 10.583 13.048 -15.347 1.00 0.00 N ATOM 1400 CA ASP A 48 10.013 14.093 -16.180 1.00 0.00 C ATOM 1401 C ASP A 48 10.100 15.431 -15.444 1.00 0.00 C ATOM 1402 O ASP A 48 9.217 16.275 -15.578 1.00 0.00 O ATOM 1403 CB ASP A 48 8.539 13.814 -16.482 1.00 0.00 C ATOM 1404 CG ASP A 48 8.163 13.859 -17.964 1.00 0.00 C ATOM 1405 OD1 ASP A 48 8.150 14.931 -18.588 1.00 0.00 O ATOM 1406 OD2 ASP A 48 7.870 12.716 -18.488 1.00 0.00 O ATOM 0 H ASP A 48 10.111 12.910 -14.453 1.00 0.00 H new ATOM 0 HA ASP A 48 10.573 14.122 -17.114 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.283 12.831 -16.087 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.930 14.542 -15.946 1.00 0.00 H new ATOM 1412 N CYS A 49 11.174 15.581 -14.683 1.00 0.00 N ATOM 1413 CA CYS A 49 11.389 16.803 -13.924 1.00 0.00 C ATOM 1414 C CYS A 49 11.286 17.989 -14.886 1.00 0.00 C ATOM 1415 O CYS A 49 12.138 18.163 -15.756 1.00 0.00 O ATOM 1416 CB CYS A 49 12.727 16.781 -13.185 1.00 0.00 C ATOM 1417 SG CYS A 49 12.829 18.201 -12.034 1.00 0.00 S ATOM 0 H CYS A 49 11.905 14.878 -14.575 1.00 0.00 H new ATOM 0 HA CYS A 49 10.625 16.895 -13.152 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.832 15.847 -12.633 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.548 16.823 -13.901 1.00 0.00 H new ATOM 0 HG CYS A 49 13.969 18.172 -11.409 1.00 0.00 H new ATOM 1422 N THR A 50 10.236 18.774 -14.696 1.00 0.00 N ATOM 1423 CA THR A 50 10.012 19.939 -15.535 1.00 0.00 C ATOM 1424 C THR A 50 10.919 21.091 -15.103 1.00 0.00 C ATOM 1425 O THR A 50 10.856 22.182 -15.666 1.00 0.00 O ATOM 1426 CB THR A 50 8.522 20.284 -15.476 1.00 0.00 C ATOM 1427 OG1 THR A 50 8.376 21.352 -16.408 1.00 0.00 O ATOM 1428 CG2 THR A 50 8.116 20.899 -14.136 1.00 0.00 C ATOM 0 H THR A 50 9.531 18.626 -13.974 1.00 0.00 H new ATOM 0 HA THR A 50 10.273 19.734 -16.573 1.00 0.00 H new ATOM 0 HB THR A 50 7.934 19.384 -15.654 1.00 0.00 H new ATOM 0 HG1 THR A 50 9.145 21.955 -16.338 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.050 21.125 -14.147 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.329 20.194 -13.333 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.680 21.817 -13.972 1.00 0.00 H new