USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 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 38 LYS NZ :NH3+ 175:sc=-0.000314 (180deg=0) USER MOD Set 1.2: A 46 MET CE :methyl -158:sc= -0.0236 (180deg=-0.628) USER MOD Set 2.1: A 36 CYS SG : rot 142:sc= -0.158 USER MOD Set 2.2: A 39 CYS SG : rot -53:sc= -5.28! USER MOD Set 2.3: A 44 HIS : no HD1:sc= -7.62! C(o=-13!,f=-15!) USER MOD Set 2.4: A 49 CYS SG : rot 84:sc= -0.411 USER MOD Set 3.1: A 15 CYS SG : rot 167:sc= 0.0728 USER MOD Set 3.2: A 17 ASN : amide:sc= 0.173 K(o=-2.5,f=-8.9!) USER MOD Set 3.3: A 18 CYS SG : rot -64:sc= -2.42 USER MOD Set 3.4: A 23 HIS : no HE2:sc= -0.357 K(o=-2.5,f=-9.1!) USER MOD Set 3.5: A 28 CYS SG : rot 77:sc= 0.0263 USER MOD Single : A 5 ASN : amide:sc= -0.0503 X(o=-0.05,f=-0.23) USER MOD Single : A 8 ASN : amide:sc= -12.3! C(o=-12!,f=-18!) USER MOD Single : A 9 GLN : amide:sc= -1.47 K(o=-1.5,f=-3) 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= -1.48 K(o=-1.5,f=-0.24) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -167:sc=-0.00383 (180deg=-0.13) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0112 X(o=-0.011,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0239 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 8.219 -9.866 -3.847 1.00 0.00 N ATOM 714 CA ASN A 5 8.830 -8.820 -4.649 1.00 0.00 C ATOM 715 C ASN A 5 9.567 -7.843 -3.731 1.00 0.00 C ATOM 716 O ASN A 5 10.411 -7.073 -4.188 1.00 0.00 O ATOM 717 CB ASN A 5 7.772 -8.032 -5.426 1.00 0.00 C ATOM 718 CG ASN A 5 8.197 -7.830 -6.881 1.00 0.00 C ATOM 719 OD1 ASN A 5 8.610 -8.751 -7.568 1.00 0.00 O ATOM 720 ND2 ASN A 5 8.074 -6.578 -7.313 1.00 0.00 N ATOM 0 HA ASN A 5 9.517 -9.292 -5.352 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.820 -8.563 -5.392 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.614 -7.063 -4.952 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.332 -6.341 -8.271 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.722 -5.855 -6.686 1.00 0.00 H new ATOM 727 N PHE A 6 9.222 -7.907 -2.453 1.00 0.00 N ATOM 728 CA PHE A 6 9.841 -7.037 -1.467 1.00 0.00 C ATOM 729 C PHE A 6 11.354 -7.258 -1.413 1.00 0.00 C ATOM 730 O PHE A 6 12.084 -6.444 -0.850 1.00 0.00 O ATOM 731 CB PHE A 6 9.236 -7.400 -0.109 1.00 0.00 C ATOM 732 CG PHE A 6 9.999 -6.825 1.085 1.00 0.00 C ATOM 733 CD1 PHE A 6 11.034 -7.519 1.630 1.00 0.00 C ATOM 734 CD2 PHE A 6 9.642 -5.619 1.604 1.00 0.00 C ATOM 735 CE1 PHE A 6 11.742 -6.984 2.739 1.00 0.00 C ATOM 736 CE2 PHE A 6 10.350 -5.084 2.712 1.00 0.00 C ATOM 737 CZ PHE A 6 11.386 -5.779 3.256 1.00 0.00 C ATOM 0 H PHE A 6 8.522 -8.547 -2.078 1.00 0.00 H new ATOM 0 HA PHE A 6 9.663 -5.994 -1.727 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.206 -7.044 -0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.201 -8.486 -0.017 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.317 -8.477 1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.819 -5.068 1.173 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.564 -7.535 3.172 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.067 -4.126 3.123 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.925 -5.373 4.099 1.00 0.00 H new ATOM 747 N ARG A 7 11.780 -8.362 -2.008 1.00 0.00 N ATOM 748 CA ARG A 7 13.192 -8.700 -2.036 1.00 0.00 C ATOM 749 C ARG A 7 13.989 -7.597 -2.737 1.00 0.00 C ATOM 750 O ARG A 7 15.213 -7.552 -2.636 1.00 0.00 O ATOM 751 CB ARG A 7 13.427 -10.028 -2.761 1.00 0.00 C ATOM 752 CG ARG A 7 13.897 -11.109 -1.785 1.00 0.00 C ATOM 753 CD ARG A 7 15.130 -11.836 -2.325 1.00 0.00 C ATOM 754 NE ARG A 7 16.353 -11.303 -1.687 1.00 0.00 N ATOM 755 CZ ARG A 7 16.579 -11.316 -0.355 1.00 0.00 C ATOM 756 NH1 ARG A 7 15.665 -11.837 0.490 1.00 0.00 N ATOM 757 NH2 ARG A 7 17.708 -10.812 0.106 1.00 0.00 N ATOM 0 H ARG A 7 11.171 -9.034 -2.475 1.00 0.00 H new ATOM 0 HA ARG A 7 13.529 -8.797 -1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.506 -10.348 -3.248 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.172 -9.892 -3.545 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.130 -10.657 -0.821 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.093 -11.825 -1.615 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.046 -12.905 -2.131 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.191 -11.712 -3.406 1.00 0.00 H new ATOM 0 HE ARG A 7 17.071 -10.901 -2.290 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.795 -12.225 0.125 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.844 -11.843 1.494 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.393 -10.421 -0.540 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.895 -10.813 1.109 1.00 0.00 H new ATOM 770 N ASN A 8 13.260 -6.735 -3.430 1.00 0.00 N ATOM 771 CA ASN A 8 13.883 -5.635 -4.147 1.00 0.00 C ATOM 772 C ASN A 8 14.686 -4.782 -3.164 1.00 0.00 C ATOM 773 O ASN A 8 15.754 -4.275 -3.504 1.00 0.00 O ATOM 774 CB ASN A 8 12.831 -4.739 -4.802 1.00 0.00 C ATOM 775 CG ASN A 8 11.922 -4.100 -3.749 1.00 0.00 C ATOM 776 OD1 ASN A 8 11.715 -4.627 -2.669 1.00 0.00 O ATOM 777 ND2 ASN A 8 11.392 -2.940 -4.125 1.00 0.00 N ATOM 0 H ASN A 8 12.244 -6.776 -3.510 1.00 0.00 H new ATOM 0 HA ASN A 8 14.528 -6.057 -4.918 1.00 0.00 H new ATOM 0 HB2 ASN A 8 13.323 -3.960 -5.384 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.231 -5.325 -5.498 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.770 -2.435 -3.494 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.608 -2.555 -5.045 1.00 0.00 H new ATOM 784 N GLN A 9 14.140 -4.647 -1.964 1.00 0.00 N ATOM 785 CA GLN A 9 14.792 -3.864 -0.928 1.00 0.00 C ATOM 786 C GLN A 9 16.180 -4.434 -0.625 1.00 0.00 C ATOM 787 O GLN A 9 16.979 -3.799 0.061 1.00 0.00 O ATOM 788 CB GLN A 9 13.936 -3.805 0.337 1.00 0.00 C ATOM 789 CG GLN A 9 12.624 -3.059 0.078 1.00 0.00 C ATOM 790 CD GLN A 9 11.924 -2.709 1.392 1.00 0.00 C ATOM 791 OE1 GLN A 9 12.474 -2.840 2.473 1.00 0.00 O ATOM 792 NE2 GLN A 9 10.683 -2.258 1.241 1.00 0.00 N ATOM 0 H GLN A 9 13.253 -5.067 -1.686 1.00 0.00 H new ATOM 0 HA GLN A 9 14.911 -2.844 -1.293 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.721 -4.816 0.682 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.490 -3.307 1.133 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.825 -2.148 -0.485 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.966 -3.675 -0.536 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.282 -2.172 0.307 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.132 -1.998 2.059 1.00 0.00 H new ATOM 801 N ARG A 10 16.423 -5.624 -1.152 1.00 0.00 N ATOM 802 CA ARG A 10 17.700 -6.288 -0.946 1.00 0.00 C ATOM 803 C ARG A 10 18.846 -5.382 -1.401 1.00 0.00 C ATOM 804 O ARG A 10 19.999 -5.602 -1.033 1.00 0.00 O ATOM 805 CB ARG A 10 17.765 -7.608 -1.715 1.00 0.00 C ATOM 806 CG ARG A 10 17.743 -7.365 -3.226 1.00 0.00 C ATOM 807 CD ARG A 10 17.413 -8.651 -3.985 1.00 0.00 C ATOM 808 NE ARG A 10 16.686 -8.331 -5.234 1.00 0.00 N ATOM 809 CZ ARG A 10 17.231 -7.667 -6.277 1.00 0.00 C ATOM 810 NH1 ARG A 10 18.513 -7.249 -6.228 1.00 0.00 N ATOM 811 NH2 ARG A 10 16.489 -7.434 -7.343 1.00 0.00 N ATOM 0 H ARG A 10 15.758 -6.147 -1.722 1.00 0.00 H new ATOM 0 HA ARG A 10 17.798 -6.498 0.119 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.673 -8.147 -1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.923 -8.239 -1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.005 -6.599 -3.464 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.712 -6.986 -3.551 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.331 -9.191 -4.217 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.807 -9.306 -3.360 1.00 0.00 H new ATOM 0 HE ARG A 10 15.714 -8.630 -5.312 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.078 -7.434 -5.399 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.917 -6.748 -7.020 1.00 0.00 H new ATOM 0 HH21 ARG A 10 15.521 -7.754 -7.370 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.884 -6.934 -8.140 1.00 0.00 H new ATOM 824 N LYS A 11 18.491 -4.384 -2.195 1.00 0.00 N ATOM 825 CA LYS A 11 19.475 -3.445 -2.705 1.00 0.00 C ATOM 826 C LYS A 11 19.285 -2.090 -2.018 1.00 0.00 C ATOM 827 O LYS A 11 19.938 -1.800 -1.018 1.00 0.00 O ATOM 828 CB LYS A 11 19.410 -3.375 -4.231 1.00 0.00 C ATOM 829 CG LYS A 11 20.469 -2.417 -4.782 1.00 0.00 C ATOM 830 CD LYS A 11 20.631 -2.590 -6.293 1.00 0.00 C ATOM 831 CE LYS A 11 19.988 -1.426 -7.050 1.00 0.00 C ATOM 832 NZ LYS A 11 20.982 -0.357 -7.299 1.00 0.00 N ATOM 0 H LYS A 11 17.534 -4.205 -2.498 1.00 0.00 H new ATOM 0 HA LYS A 11 20.483 -3.785 -2.468 1.00 0.00 H new ATOM 0 HB2 LYS A 11 19.561 -4.370 -4.651 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.419 -3.045 -4.542 1.00 0.00 H new ATOM 0 HG2 LYS A 11 20.186 -1.388 -4.558 1.00 0.00 H new ATOM 0 HG3 LYS A 11 21.423 -2.600 -4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 11 21.690 -2.651 -6.544 1.00 0.00 H new ATOM 0 HD3 LYS A 11 20.174 -3.529 -6.606 1.00 0.00 H new ATOM 0 HE2 LYS A 11 19.582 -1.781 -7.997 1.00 0.00 H new ATOM 0 HE3 LYS A 11 19.153 -1.027 -6.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.529 0.425 -7.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.350 -0.007 -6.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.766 -0.737 -7.867 1.00 0.00 H new ATOM 845 N THR A 12 18.387 -1.298 -2.584 1.00 0.00 N ATOM 846 CA THR A 12 18.102 0.019 -2.039 1.00 0.00 C ATOM 847 C THR A 12 17.029 0.721 -2.875 1.00 0.00 C ATOM 848 O THR A 12 17.167 1.897 -3.207 1.00 0.00 O ATOM 849 CB THR A 12 19.419 0.795 -1.966 1.00 0.00 C ATOM 850 OG1 THR A 12 19.221 1.713 -0.894 1.00 0.00 O ATOM 851 CG2 THR A 12 19.640 1.690 -3.187 1.00 0.00 C ATOM 0 H THR A 12 17.847 -1.542 -3.414 1.00 0.00 H new ATOM 0 HA THR A 12 17.692 -0.050 -1.032 1.00 0.00 H new ATOM 0 HB THR A 12 20.249 0.094 -1.875 1.00 0.00 H new ATOM 0 HG1 THR A 12 20.028 2.257 -0.776 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.588 2.218 -3.084 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.661 1.077 -4.088 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.828 2.414 -3.259 1.00 0.00 H new ATOM 859 N VAL A 13 15.984 -0.030 -3.189 1.00 0.00 N ATOM 860 CA VAL A 13 14.888 0.505 -3.979 1.00 0.00 C ATOM 861 C VAL A 13 14.593 1.937 -3.529 1.00 0.00 C ATOM 862 O VAL A 13 14.876 2.305 -2.390 1.00 0.00 O ATOM 863 CB VAL A 13 13.671 -0.417 -3.877 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.898 -1.713 -4.658 1.00 0.00 C ATOM 865 CG2 VAL A 13 13.325 -0.710 -2.416 1.00 0.00 C ATOM 0 H VAL A 13 15.873 -1.005 -2.911 1.00 0.00 H new ATOM 0 HA VAL A 13 15.161 0.545 -5.034 1.00 0.00 H new ATOM 0 HB VAL A 13 12.822 0.099 -4.324 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.018 -2.350 -4.569 1.00 0.00 H new ATOM 0 HG12 VAL A 13 14.072 -1.479 -5.708 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.766 -2.234 -4.254 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.457 -1.367 -2.373 1.00 0.00 H new ATOM 0 HG22 VAL A 13 14.172 -1.196 -1.932 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.099 0.224 -1.901 1.00 0.00 H new ATOM 875 N LYS A 14 14.027 2.707 -4.447 1.00 0.00 N ATOM 876 CA LYS A 14 13.691 4.091 -4.159 1.00 0.00 C ATOM 877 C LYS A 14 12.180 4.210 -3.947 1.00 0.00 C ATOM 878 O LYS A 14 11.401 3.533 -4.617 1.00 0.00 O ATOM 879 CB LYS A 14 14.233 5.013 -5.252 1.00 0.00 C ATOM 880 CG LYS A 14 13.427 4.866 -6.543 1.00 0.00 C ATOM 881 CD LYS A 14 13.382 6.188 -7.315 1.00 0.00 C ATOM 882 CE LYS A 14 14.105 6.063 -8.658 1.00 0.00 C ATOM 883 NZ LYS A 14 15.522 6.470 -8.522 1.00 0.00 N ATOM 0 H LYS A 14 13.793 2.399 -5.391 1.00 0.00 H new ATOM 0 HA LYS A 14 14.170 4.415 -3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.195 6.048 -4.911 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.280 4.779 -5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.872 4.091 -7.167 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.413 4.543 -6.308 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.345 6.481 -7.482 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.844 6.976 -6.721 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.048 5.034 -9.014 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.611 6.686 -9.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.999 6.380 -9.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.570 7.459 -8.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.994 5.858 -7.826 1.00 0.00 H new ATOM 896 N CYS A 15 11.812 5.076 -3.016 1.00 0.00 N ATOM 897 CA CYS A 15 10.408 5.294 -2.708 1.00 0.00 C ATOM 898 C CYS A 15 9.844 6.296 -3.717 1.00 0.00 C ATOM 899 O CYS A 15 10.213 7.469 -3.705 1.00 0.00 O ATOM 900 CB CYS A 15 10.211 5.765 -1.265 1.00 0.00 C ATOM 901 SG CYS A 15 8.426 5.891 -0.886 1.00 0.00 S ATOM 0 H CYS A 15 12.461 5.636 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 15 9.865 4.352 -2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.689 5.067 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.691 6.733 -1.121 1.00 0.00 H new ATOM 0 HG CYS A 15 8.263 6.021 0.397 1.00 0.00 H new ATOM 906 N PHE A 16 8.959 5.796 -4.567 1.00 0.00 N ATOM 907 CA PHE A 16 8.341 6.633 -5.581 1.00 0.00 C ATOM 908 C PHE A 16 7.270 7.537 -4.968 1.00 0.00 C ATOM 909 O PHE A 16 6.596 8.279 -5.682 1.00 0.00 O ATOM 910 CB PHE A 16 7.680 5.695 -6.594 1.00 0.00 C ATOM 911 CG PHE A 16 8.670 4.971 -7.509 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.677 5.665 -8.105 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.542 3.635 -7.728 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.595 4.994 -8.955 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.460 2.964 -8.579 1.00 0.00 C ATOM 916 CZ PHE A 16 10.467 3.657 -9.174 1.00 0.00 C ATOM 0 H PHE A 16 8.655 4.822 -4.574 1.00 0.00 H new ATOM 0 HA PHE A 16 9.093 7.270 -6.046 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.089 4.954 -6.056 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.987 6.270 -7.208 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.778 6.726 -7.932 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.742 3.084 -7.255 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.395 5.545 -9.428 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.358 1.903 -8.753 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.165 3.146 -9.820 1.00 0.00 H new ATOM 926 N ASN A 17 7.147 7.446 -3.652 1.00 0.00 N ATOM 927 CA ASN A 17 6.170 8.246 -2.934 1.00 0.00 C ATOM 928 C ASN A 17 6.843 9.518 -2.413 1.00 0.00 C ATOM 929 O ASN A 17 6.464 10.625 -2.792 1.00 0.00 O ATOM 930 CB ASN A 17 5.607 7.483 -1.734 1.00 0.00 C ATOM 931 CG ASN A 17 4.218 8.003 -1.356 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.475 8.517 -2.175 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.912 7.842 -0.071 1.00 0.00 N ATOM 0 H ASN A 17 7.708 6.830 -3.064 1.00 0.00 H new ATOM 0 HA ASN A 17 5.359 8.484 -3.622 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.550 6.420 -1.969 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.282 7.586 -0.884 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.008 8.157 0.281 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.581 7.403 0.562 1.00 0.00 H new ATOM 940 N CYS A 18 7.828 9.317 -1.552 1.00 0.00 N ATOM 941 CA CYS A 18 8.557 10.433 -0.975 1.00 0.00 C ATOM 942 C CYS A 18 9.733 10.767 -1.895 1.00 0.00 C ATOM 943 O CYS A 18 9.997 11.936 -2.171 1.00 0.00 O ATOM 944 CB CYS A 18 9.019 10.130 0.453 1.00 0.00 C ATOM 945 SG CYS A 18 10.081 8.640 0.465 1.00 0.00 S ATOM 0 H CYS A 18 8.139 8.397 -1.239 1.00 0.00 H new ATOM 0 HA CYS A 18 7.899 11.299 -0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.569 10.981 0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.154 9.976 1.099 1.00 0.00 H new ATOM 0 HG CYS A 18 9.384 7.607 0.095 1.00 0.00 H new ATOM 950 N GLY A 19 10.407 9.719 -2.345 1.00 0.00 N ATOM 951 CA GLY A 19 11.549 9.886 -3.229 1.00 0.00 C ATOM 952 C GLY A 19 12.857 9.581 -2.498 1.00 0.00 C ATOM 953 O GLY A 19 13.899 10.151 -2.818 1.00 0.00 O ATOM 0 H GLY A 19 10.184 8.751 -2.114 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.447 9.225 -4.090 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.571 10.907 -3.611 1.00 0.00 H new ATOM 957 N LYS A 20 12.761 8.680 -1.531 1.00 0.00 N ATOM 958 CA LYS A 20 13.925 8.292 -0.752 1.00 0.00 C ATOM 959 C LYS A 20 14.484 6.978 -1.300 1.00 0.00 C ATOM 960 O LYS A 20 14.012 6.474 -2.319 1.00 0.00 O ATOM 961 CB LYS A 20 13.580 8.239 0.738 1.00 0.00 C ATOM 962 CG LYS A 20 14.680 8.890 1.579 1.00 0.00 C ATOM 963 CD LYS A 20 14.692 8.323 3.000 1.00 0.00 C ATOM 964 CE LYS A 20 15.777 8.989 3.847 1.00 0.00 C ATOM 965 NZ LYS A 20 16.636 7.966 4.486 1.00 0.00 N ATOM 0 H LYS A 20 11.896 8.208 -1.269 1.00 0.00 H new ATOM 0 HA LYS A 20 14.713 9.039 -0.847 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.633 8.749 0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.446 7.202 1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.649 8.723 1.109 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.525 9.968 1.615 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.718 8.476 3.465 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.863 7.247 2.965 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.384 9.643 3.222 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.317 9.615 4.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.368 8.435 5.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.055 7.358 5.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 17.089 7.386 3.752 1.00 0.00 H new ATOM 978 N GLU A 21 15.483 6.459 -0.600 1.00 0.00 N ATOM 979 CA GLU A 21 16.112 5.213 -1.004 1.00 0.00 C ATOM 980 C GLU A 21 16.258 4.278 0.197 1.00 0.00 C ATOM 981 O GLU A 21 16.943 4.607 1.165 1.00 0.00 O ATOM 982 CB GLU A 21 17.467 5.472 -1.666 1.00 0.00 C ATOM 983 CG GLU A 21 17.383 5.283 -3.181 1.00 0.00 C ATOM 984 CD GLU A 21 18.471 6.088 -3.896 1.00 0.00 C ATOM 985 OE1 GLU A 21 19.445 5.506 -4.396 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.277 7.364 -3.920 1.00 0.00 O ATOM 0 H GLU A 21 15.872 6.879 0.244 1.00 0.00 H new ATOM 0 HA GLU A 21 15.472 4.728 -1.741 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.798 6.486 -1.440 1.00 0.00 H new ATOM 0 HB3 GLU A 21 18.213 4.794 -1.252 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.488 4.226 -3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.401 5.596 -3.536 1.00 0.00 H new ATOM 994 N GLY A 22 15.603 3.131 0.097 1.00 0.00 N ATOM 995 CA GLY A 22 15.651 2.146 1.165 1.00 0.00 C ATOM 996 C GLY A 22 14.295 1.459 1.338 1.00 0.00 C ATOM 997 O GLY A 22 14.227 0.319 1.796 1.00 0.00 O ATOM 0 H GLY A 22 15.036 2.861 -0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.415 1.401 0.943 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.939 2.630 2.098 1.00 0.00 H new ATOM 1001 N HIS A 23 13.249 2.181 0.964 1.00 0.00 N ATOM 1002 CA HIS A 23 11.899 1.655 1.073 1.00 0.00 C ATOM 1003 C HIS A 23 11.086 2.071 -0.155 1.00 0.00 C ATOM 1004 O HIS A 23 11.430 3.038 -0.833 1.00 0.00 O ATOM 1005 CB HIS A 23 11.251 2.091 2.388 1.00 0.00 C ATOM 1006 CG HIS A 23 10.743 3.513 2.382 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.494 4.580 2.844 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.554 4.032 1.964 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.779 5.686 2.706 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.577 5.346 2.161 1.00 0.00 N ATOM 0 H HIS A 23 13.309 3.126 0.585 1.00 0.00 H new ATOM 0 HA HIS A 23 11.930 0.566 1.094 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.421 1.421 2.612 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.977 1.979 3.193 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.438 4.524 3.226 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.733 3.471 1.544 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.093 6.683 2.978 1.00 0.00 H new ATOM 1018 N ILE A 24 10.024 1.319 -0.403 1.00 0.00 N ATOM 1019 CA ILE A 24 9.159 1.599 -1.538 1.00 0.00 C ATOM 1020 C ILE A 24 7.835 2.176 -1.034 1.00 0.00 C ATOM 1021 O ILE A 24 7.493 2.024 0.138 1.00 0.00 O ATOM 1022 CB ILE A 24 8.994 0.349 -2.405 1.00 0.00 C ATOM 1023 CG1 ILE A 24 8.060 -0.662 -1.737 1.00 0.00 C ATOM 1024 CG2 ILE A 24 10.353 -0.265 -2.746 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.718 -1.807 -2.693 1.00 0.00 C ATOM 0 H ILE A 24 9.743 0.517 0.161 1.00 0.00 H new ATOM 0 HA ILE A 24 9.610 2.352 -2.185 1.00 0.00 H new ATOM 0 HB ILE A 24 8.529 0.645 -3.346 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.533 -1.061 -0.840 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.145 -0.163 -1.420 1.00 0.00 H new ATOM 0 HG21 ILE A 24 10.207 -1.152 -3.363 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.954 0.462 -3.292 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.868 -0.543 -1.826 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.053 -2.512 -2.194 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.224 -1.407 -3.578 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.633 -2.320 -2.989 1.00 0.00 H new ATOM 1037 N ALA A 25 7.126 2.828 -1.944 1.00 0.00 N ATOM 1038 CA ALA A 25 5.847 3.430 -1.607 1.00 0.00 C ATOM 1039 C ALA A 25 4.979 2.400 -0.881 1.00 0.00 C ATOM 1040 O ALA A 25 4.237 2.745 0.037 1.00 0.00 O ATOM 1041 CB ALA A 25 5.181 3.960 -2.879 1.00 0.00 C ATOM 0 H ALA A 25 7.413 2.953 -2.915 1.00 0.00 H new ATOM 0 HA ALA A 25 5.987 4.277 -0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.222 4.412 -2.626 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.824 4.709 -3.341 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.022 3.137 -3.576 1.00 0.00 H new ATOM 1047 N LYS A 26 5.101 1.156 -1.320 1.00 0.00 N ATOM 1048 CA LYS A 26 4.337 0.073 -0.723 1.00 0.00 C ATOM 1049 C LYS A 26 4.681 -0.028 0.764 1.00 0.00 C ATOM 1050 O LYS A 26 3.792 -0.184 1.601 1.00 0.00 O ATOM 1051 CB LYS A 26 4.560 -1.228 -1.495 1.00 0.00 C ATOM 1052 CG LYS A 26 4.287 -1.034 -2.988 1.00 0.00 C ATOM 1053 CD LYS A 26 2.852 -1.433 -3.341 1.00 0.00 C ATOM 1054 CE LYS A 26 2.793 -2.878 -3.843 1.00 0.00 C ATOM 1055 NZ LYS A 26 1.454 -3.179 -4.396 1.00 0.00 N ATOM 0 H LYS A 26 5.717 0.874 -2.082 1.00 0.00 H new ATOM 0 HA LYS A 26 3.269 0.278 -0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.585 -1.569 -1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.906 -2.006 -1.100 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.455 0.008 -3.259 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.988 -1.632 -3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.214 -1.322 -2.464 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.462 -0.762 -4.106 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.553 -3.035 -4.608 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.018 -3.563 -3.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.430 -4.163 -4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.735 -3.049 -3.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.254 -2.537 -5.189 1.00 0.00 H new ATOM 1068 N ASN A 27 5.971 0.066 1.048 1.00 0.00 N ATOM 1069 CA ASN A 27 6.443 -0.013 2.421 1.00 0.00 C ATOM 1070 C ASN A 27 6.650 1.401 2.966 1.00 0.00 C ATOM 1071 O ASN A 27 7.253 1.580 4.024 1.00 0.00 O ATOM 1072 CB ASN A 27 7.780 -0.752 2.502 1.00 0.00 C ATOM 1073 CG ASN A 27 7.598 -2.246 2.232 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.771 -3.086 3.100 1.00 0.00 O ATOM 1075 ND2 ASN A 27 7.240 -2.531 0.983 1.00 0.00 N ATOM 0 H ASN A 27 6.705 0.196 0.351 1.00 0.00 H new ATOM 0 HA ASN A 27 5.697 -0.553 3.004 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.477 -0.330 1.778 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.220 -0.608 3.489 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.094 -3.501 0.703 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.112 -1.780 0.305 1.00 0.00 H new ATOM 1082 N CYS A 28 6.138 2.369 2.221 1.00 0.00 N ATOM 1083 CA CYS A 28 6.260 3.763 2.617 1.00 0.00 C ATOM 1084 C CYS A 28 5.132 4.083 3.600 1.00 0.00 C ATOM 1085 O CYS A 28 3.983 3.703 3.376 1.00 0.00 O ATOM 1086 CB CYS A 28 6.245 4.698 1.406 1.00 0.00 C ATOM 1087 SG CYS A 28 6.484 6.429 1.950 1.00 0.00 S ATOM 0 H CYS A 28 5.638 2.217 1.345 1.00 0.00 H new ATOM 0 HA CYS A 28 7.222 3.923 3.105 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.033 4.415 0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.298 4.603 0.874 1.00 0.00 H new ATOM 0 HG CYS A 28 7.739 6.629 2.224 1.00 0.00 H new ATOM 1092 N ARG A 29 5.499 4.778 4.665 1.00 0.00 N ATOM 1093 CA ARG A 29 4.531 5.153 5.683 1.00 0.00 C ATOM 1094 C ARG A 29 3.657 6.307 5.185 1.00 0.00 C ATOM 1095 O ARG A 29 2.484 6.398 5.540 1.00 0.00 O ATOM 1096 CB ARG A 29 5.230 5.575 6.978 1.00 0.00 C ATOM 1097 CG ARG A 29 5.078 4.501 8.056 1.00 0.00 C ATOM 1098 CD ARG A 29 5.315 5.086 9.451 1.00 0.00 C ATOM 1099 NE ARG A 29 4.027 5.495 10.053 1.00 0.00 N ATOM 1100 CZ ARG A 29 3.057 4.632 10.425 1.00 0.00 C ATOM 1101 NH1 ARG A 29 3.222 3.303 10.258 1.00 0.00 N ATOM 1102 NH2 ARG A 29 1.945 5.109 10.954 1.00 0.00 N ATOM 0 H ARG A 29 6.452 5.092 4.846 1.00 0.00 H new ATOM 0 HA ARG A 29 3.908 4.282 5.886 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.288 5.753 6.783 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.808 6.515 7.334 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.079 4.068 8.004 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.786 3.693 7.872 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.804 4.347 10.086 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.984 5.944 9.386 1.00 0.00 H new ATOM 0 HE ARG A 29 3.861 6.491 10.196 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.084 2.944 9.848 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.485 2.658 10.542 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.829 6.115 11.076 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.202 4.471 11.240 1.00 0.00 H new ATOM 1115 N ALA A 30 4.264 7.157 4.370 1.00 0.00 N ATOM 1116 CA ALA A 30 3.555 8.300 3.819 1.00 0.00 C ATOM 1117 C ALA A 30 2.319 7.812 3.062 1.00 0.00 C ATOM 1118 O ALA A 30 2.271 6.665 2.618 1.00 0.00 O ATOM 1119 CB ALA A 30 4.503 9.108 2.931 1.00 0.00 C ATOM 0 H ALA A 30 5.238 7.077 4.078 1.00 0.00 H new ATOM 0 HA ALA A 30 3.213 8.960 4.616 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.972 9.965 2.517 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.349 9.456 3.524 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.865 8.479 2.118 1.00 0.00 H new ATOM 1125 N PRO A 31 1.325 8.730 2.932 1.00 0.00 N ATOM 1126 CA PRO A 31 0.092 8.404 2.236 1.00 0.00 C ATOM 1127 C PRO A 31 0.308 8.376 0.723 1.00 0.00 C ATOM 1128 O PRO A 31 1.210 9.036 0.207 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.901 9.470 2.674 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.067 10.612 3.231 1.00 0.00 C ATOM 1131 CD PRO A 31 1.346 10.097 3.445 1.00 0.00 C ATOM 0 HA PRO A 31 -0.278 7.408 2.481 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.510 9.805 1.835 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.584 9.081 3.429 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.065 11.455 2.540 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.489 10.970 4.170 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.075 10.708 2.913 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.620 10.120 4.500 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.534 7.604 0.051 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.447 7.481 -1.395 1.00 0.00 C ATOM 1141 C ARG A 32 -0.553 8.859 -2.053 1.00 0.00 C ATOM 1142 O ARG A 32 -1.638 9.433 -2.126 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.553 6.576 -1.938 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.569 5.231 -1.211 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.869 4.151 -2.039 1.00 0.00 C ATOM 1146 NE ARG A 32 0.597 4.344 -1.985 1.00 0.00 N ATOM 1147 CZ ARG A 32 1.341 4.188 -0.870 1.00 0.00 C ATOM 1148 NH1 ARG A 32 0.761 3.835 0.297 1.00 0.00 N ATOM 1149 NH2 ARG A 32 2.645 4.387 -0.937 1.00 0.00 N ATOM 0 H ARG A 32 -1.280 7.057 0.481 1.00 0.00 H new ATOM 0 HA ARG A 32 0.519 7.036 -1.632 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.519 7.067 -1.822 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.404 6.414 -3.006 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.075 5.330 -0.244 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.599 4.933 -1.014 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.129 3.163 -1.658 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.212 4.194 -3.073 1.00 0.00 H new ATOM 0 HE ARG A 32 1.076 4.612 -2.845 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.247 3.684 0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.331 3.719 1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.075 4.654 -1.822 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.222 4.273 -0.103 1.00 0.00 H new ATOM 1162 N LYS A 33 0.588 9.349 -2.514 1.00 0.00 N ATOM 1163 CA LYS A 33 0.636 10.647 -3.163 1.00 0.00 C ATOM 1164 C LYS A 33 1.524 10.559 -4.407 1.00 0.00 C ATOM 1165 O LYS A 33 2.004 9.481 -4.755 1.00 0.00 O ATOM 1166 CB LYS A 33 1.074 11.726 -2.171 1.00 0.00 C ATOM 1167 CG LYS A 33 0.199 12.976 -2.297 1.00 0.00 C ATOM 1168 CD LYS A 33 0.463 13.947 -1.144 1.00 0.00 C ATOM 1169 CE LYS A 33 -0.543 15.101 -1.161 1.00 0.00 C ATOM 1170 NZ LYS A 33 0.156 16.396 -1.322 1.00 0.00 N ATOM 0 H LYS A 33 1.486 8.870 -2.451 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.358 10.941 -3.500 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.014 11.337 -1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.117 11.988 -2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.400 13.471 -3.247 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.853 12.689 -2.303 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.398 13.416 -0.194 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.476 14.341 -1.220 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.253 14.960 -1.976 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.118 15.104 -0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.541 17.168 -1.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.816 16.535 -0.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.685 16.396 -2.218 1.00 0.00 H new ATOM 1183 N LYS A 34 1.715 11.706 -5.041 1.00 0.00 N ATOM 1184 CA LYS A 34 2.536 11.771 -6.238 1.00 0.00 C ATOM 1185 C LYS A 34 3.231 13.133 -6.300 1.00 0.00 C ATOM 1186 O LYS A 34 3.118 13.848 -7.294 1.00 0.00 O ATOM 1187 CB LYS A 34 1.700 11.451 -7.480 1.00 0.00 C ATOM 1188 CG LYS A 34 2.556 10.794 -8.563 1.00 0.00 C ATOM 1189 CD LYS A 34 1.707 10.404 -9.774 1.00 0.00 C ATOM 1190 CE LYS A 34 2.569 9.781 -10.873 1.00 0.00 C ATOM 1191 NZ LYS A 34 3.441 10.805 -11.490 1.00 0.00 N ATOM 0 H LYS A 34 1.316 12.598 -4.749 1.00 0.00 H new ATOM 0 HA LYS A 34 3.319 11.013 -6.205 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.879 10.788 -7.209 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.255 12.367 -7.869 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.345 11.479 -8.873 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.045 9.908 -8.157 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.935 9.698 -9.469 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.197 11.285 -10.163 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.178 8.980 -10.455 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.930 9.332 -11.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.853 10.427 -12.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.880 11.653 -11.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.204 11.055 -10.829 1.00 0.00 H new ATOM 1204 N GLY A 35 3.938 13.449 -5.225 1.00 0.00 N ATOM 1205 CA GLY A 35 4.652 14.712 -5.145 1.00 0.00 C ATOM 1206 C GLY A 35 6.080 14.569 -5.676 1.00 0.00 C ATOM 1207 O GLY A 35 6.786 13.625 -5.323 1.00 0.00 O ATOM 0 H GLY A 35 4.032 12.853 -4.403 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.121 15.471 -5.719 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.677 15.055 -4.111 1.00 0.00 H new ATOM 1211 N CYS A 36 6.463 15.520 -6.515 1.00 0.00 N ATOM 1212 CA CYS A 36 7.793 15.512 -7.099 1.00 0.00 C ATOM 1213 C CYS A 36 8.815 15.628 -5.966 1.00 0.00 C ATOM 1214 O CYS A 36 8.767 16.570 -5.176 1.00 0.00 O ATOM 1215 CB CYS A 36 7.963 16.622 -8.137 1.00 0.00 C ATOM 1216 SG CYS A 36 9.690 16.656 -8.741 1.00 0.00 S ATOM 0 H CYS A 36 5.875 16.302 -6.804 1.00 0.00 H new ATOM 0 HA CYS A 36 7.951 14.577 -7.636 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.281 16.459 -8.971 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.704 17.585 -7.697 1.00 0.00 H new ATOM 0 HG CYS A 36 9.699 16.915 -10.015 1.00 0.00 H new ATOM 1221 N TRP A 37 9.716 14.657 -5.922 1.00 0.00 N ATOM 1222 CA TRP A 37 10.748 14.640 -4.900 1.00 0.00 C ATOM 1223 C TRP A 37 11.896 15.535 -5.370 1.00 0.00 C ATOM 1224 O TRP A 37 13.058 15.271 -5.067 1.00 0.00 O ATOM 1225 CB TRP A 37 11.193 13.208 -4.595 1.00 0.00 C ATOM 1226 CG TRP A 37 10.268 12.133 -5.170 1.00 0.00 C ATOM 1227 CD1 TRP A 37 8.986 11.897 -4.860 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.608 11.151 -6.171 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.477 10.840 -5.586 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.495 10.372 -6.409 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.818 10.929 -6.854 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.480 9.319 -7.331 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.786 9.873 -7.772 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.673 9.079 -8.022 1.00 0.00 C ATOM 0 H TRP A 37 9.752 13.877 -6.578 1.00 0.00 H new ATOM 0 HA TRP A 37 10.364 15.033 -3.959 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.197 13.058 -4.991 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.254 13.080 -3.514 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.422 12.463 -4.133 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.528 10.470 -5.529 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.702 11.526 -6.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.595 8.724 -7.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.689 9.660 -8.325 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.729 8.280 -8.747 1.00 0.00 H new ATOM 1245 N LYS A 38 11.530 16.575 -6.105 1.00 0.00 N ATOM 1246 CA LYS A 38 12.515 17.510 -6.621 1.00 0.00 C ATOM 1247 C LYS A 38 12.059 18.940 -6.322 1.00 0.00 C ATOM 1248 O LYS A 38 12.833 19.748 -5.809 1.00 0.00 O ATOM 1249 CB LYS A 38 12.779 17.248 -8.105 1.00 0.00 C ATOM 1250 CG LYS A 38 14.280 17.224 -8.399 1.00 0.00 C ATOM 1251 CD LYS A 38 14.798 15.787 -8.490 1.00 0.00 C ATOM 1252 CE LYS A 38 15.794 15.637 -9.642 1.00 0.00 C ATOM 1253 NZ LYS A 38 16.972 14.851 -9.211 1.00 0.00 N ATOM 0 H LYS A 38 10.565 16.791 -6.355 1.00 0.00 H new ATOM 0 HA LYS A 38 13.473 17.367 -6.121 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.333 16.297 -8.395 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.300 18.021 -8.705 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.479 17.746 -9.335 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.816 17.759 -7.615 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.277 15.509 -7.551 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.962 15.103 -8.636 1.00 0.00 H new ATOM 0 HE2 LYS A 38 15.311 15.145 -10.486 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.112 16.621 -9.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.597 14.687 -10.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.490 15.376 -8.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.658 13.937 -8.826 1.00 0.00 H new ATOM 1266 N CYS A 39 10.805 19.210 -6.655 1.00 0.00 N ATOM 1267 CA CYS A 39 10.237 20.528 -6.429 1.00 0.00 C ATOM 1268 C CYS A 39 9.189 20.415 -5.320 1.00 0.00 C ATOM 1269 O CYS A 39 9.007 21.346 -4.536 1.00 0.00 O ATOM 1270 CB CYS A 39 9.650 21.119 -7.712 1.00 0.00 C ATOM 1271 SG CYS A 39 8.479 19.932 -8.468 1.00 0.00 S ATOM 0 H CYS A 39 10.166 18.538 -7.080 1.00 0.00 H new ATOM 0 HA CYS A 39 11.022 21.217 -6.117 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.139 22.056 -7.490 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.450 21.351 -8.415 1.00 0.00 H new ATOM 0 HG CYS A 39 9.064 18.781 -8.618 1.00 0.00 H new ATOM 1276 N GLY A 40 8.527 19.268 -5.289 1.00 0.00 N ATOM 1277 CA GLY A 40 7.502 19.021 -4.290 1.00 0.00 C ATOM 1278 C GLY A 40 6.107 19.302 -4.854 1.00 0.00 C ATOM 1279 O GLY A 40 5.167 19.548 -4.101 1.00 0.00 O ATOM 0 H GLY A 40 8.681 18.499 -5.941 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.560 17.986 -3.953 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.679 19.651 -3.418 1.00 0.00 H new ATOM 1283 N LYS A 41 6.018 19.256 -6.175 1.00 0.00 N ATOM 1284 CA LYS A 41 4.755 19.502 -6.849 1.00 0.00 C ATOM 1285 C LYS A 41 4.057 18.168 -7.120 1.00 0.00 C ATOM 1286 O LYS A 41 4.625 17.285 -7.761 1.00 0.00 O ATOM 1287 CB LYS A 41 4.973 20.347 -8.105 1.00 0.00 C ATOM 1288 CG LYS A 41 4.049 21.567 -8.113 1.00 0.00 C ATOM 1289 CD LYS A 41 4.628 22.699 -7.261 1.00 0.00 C ATOM 1290 CE LYS A 41 3.926 24.025 -7.560 1.00 0.00 C ATOM 1291 NZ LYS A 41 4.909 25.128 -7.628 1.00 0.00 N ATOM 0 H LYS A 41 6.800 19.052 -6.797 1.00 0.00 H new ATOM 0 HA LYS A 41 4.091 20.086 -6.211 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.012 20.673 -8.152 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.788 19.741 -8.992 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.907 21.914 -9.137 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.067 21.286 -7.732 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.519 22.456 -6.204 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.696 22.797 -7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.386 23.953 -8.504 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.188 24.235 -6.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.416 26.021 -7.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.406 25.207 -6.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.598 24.933 -8.383 1.00 0.00 H new ATOM 1304 N GLU A 42 2.836 18.061 -6.616 1.00 0.00 N ATOM 1305 CA GLU A 42 2.055 16.849 -6.795 1.00 0.00 C ATOM 1306 C GLU A 42 1.366 16.859 -8.161 1.00 0.00 C ATOM 1307 O GLU A 42 0.587 17.762 -8.462 1.00 0.00 O ATOM 1308 CB GLU A 42 1.035 16.683 -5.667 1.00 0.00 C ATOM 1309 CG GLU A 42 0.060 17.862 -5.632 1.00 0.00 C ATOM 1310 CD GLU A 42 -1.386 17.382 -5.776 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -1.893 16.667 -4.900 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -1.987 17.779 -6.845 1.00 0.00 O ATOM 0 H GLU A 42 2.368 18.795 -6.083 1.00 0.00 H new ATOM 0 HA GLU A 42 2.731 15.995 -6.757 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.483 15.754 -5.805 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.553 16.607 -4.711 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.175 18.406 -4.694 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.297 18.559 -6.436 1.00 0.00 H new ATOM 1320 N GLY A 43 1.678 15.843 -8.952 1.00 0.00 N ATOM 1321 CA GLY A 43 1.098 15.722 -10.279 1.00 0.00 C ATOM 1322 C GLY A 43 2.137 15.229 -11.289 1.00 0.00 C ATOM 1323 O GLY A 43 1.875 14.299 -12.050 1.00 0.00 O ATOM 0 H GLY A 43 2.325 15.096 -8.700 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.257 15.030 -10.250 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.706 16.688 -10.598 1.00 0.00 H new ATOM 1327 N HIS A 44 3.294 15.874 -11.262 1.00 0.00 N ATOM 1328 CA HIS A 44 4.374 15.512 -12.165 1.00 0.00 C ATOM 1329 C HIS A 44 5.422 14.694 -11.410 1.00 0.00 C ATOM 1330 O HIS A 44 5.378 14.602 -10.184 1.00 0.00 O ATOM 1331 CB HIS A 44 4.962 16.756 -12.835 1.00 0.00 C ATOM 1332 CG HIS A 44 5.872 17.563 -11.940 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.458 18.716 -11.296 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.175 17.371 -11.589 1.00 0.00 C ATOM 1335 CE1 HIS A 44 6.476 19.189 -10.591 1.00 0.00 C ATOM 1336 NE2 HIS A 44 7.539 18.355 -10.775 1.00 0.00 N ATOM 0 H HIS A 44 3.507 16.645 -10.629 1.00 0.00 H new ATOM 0 HA HIS A 44 3.986 14.887 -12.969 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.518 16.450 -13.721 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.146 17.393 -13.175 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.804 16.557 -11.917 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.465 20.079 -9.979 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.462 18.468 -10.356 1.00 0.00 H new ATOM 1344 N GLN A 45 6.341 14.120 -12.173 1.00 0.00 N ATOM 1345 CA GLN A 45 7.399 13.312 -11.591 1.00 0.00 C ATOM 1346 C GLN A 45 8.764 13.946 -11.868 1.00 0.00 C ATOM 1347 O GLN A 45 8.917 14.705 -12.823 1.00 0.00 O ATOM 1348 CB GLN A 45 7.344 11.876 -12.115 1.00 0.00 C ATOM 1349 CG GLN A 45 7.798 11.808 -13.576 1.00 0.00 C ATOM 1350 CD GLN A 45 6.865 10.919 -14.399 1.00 0.00 C ATOM 1351 OE1 GLN A 45 5.708 11.232 -14.629 1.00 0.00 O ATOM 1352 NE2 GLN A 45 7.429 9.793 -14.827 1.00 0.00 N ATOM 0 H GLN A 45 6.375 14.199 -13.189 1.00 0.00 H new ATOM 0 HA GLN A 45 7.250 13.275 -10.512 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.980 11.237 -11.503 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.328 11.492 -12.028 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.819 12.811 -14.001 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.815 11.419 -13.627 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.403 9.592 -14.599 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.888 9.131 -15.383 1.00 0.00 H new ATOM 1361 N MET A 46 9.721 13.610 -11.014 1.00 0.00 N ATOM 1362 CA MET A 46 11.067 14.137 -11.156 1.00 0.00 C ATOM 1363 C MET A 46 11.589 13.934 -12.579 1.00 0.00 C ATOM 1364 O MET A 46 12.366 14.745 -13.081 1.00 0.00 O ATOM 1365 CB MET A 46 11.997 13.434 -10.165 1.00 0.00 C ATOM 1366 CG MET A 46 12.451 12.077 -10.708 1.00 0.00 C ATOM 1367 SD MET A 46 13.939 12.273 -11.674 1.00 0.00 S ATOM 1368 CE MET A 46 15.155 12.298 -10.368 1.00 0.00 C ATOM 0 H MET A 46 9.590 12.980 -10.223 1.00 0.00 H new ATOM 0 HA MET A 46 11.042 15.207 -10.949 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.867 14.061 -9.969 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.483 13.296 -9.214 1.00 0.00 H new ATOM 0 HG2 MET A 46 12.631 11.388 -9.883 1.00 0.00 H new ATOM 0 HG3 MET A 46 11.664 11.640 -11.322 1.00 0.00 H new ATOM 0 HE1 MET A 46 16.061 12.790 -10.723 1.00 0.00 H new ATOM 0 HE2 MET A 46 14.758 12.843 -9.512 1.00 0.00 H new ATOM 0 HE3 MET A 46 15.390 11.276 -10.070 1.00 0.00 H new ATOM 1378 N LYS A 47 11.142 12.846 -13.189 1.00 0.00 N ATOM 1379 CA LYS A 47 11.554 12.525 -14.545 1.00 0.00 C ATOM 1380 C LYS A 47 11.185 13.684 -15.474 1.00 0.00 C ATOM 1381 O LYS A 47 11.970 14.065 -16.341 1.00 0.00 O ATOM 1382 CB LYS A 47 10.970 11.180 -14.979 1.00 0.00 C ATOM 1383 CG LYS A 47 11.762 10.589 -16.146 1.00 0.00 C ATOM 1384 CD LYS A 47 12.987 9.822 -15.645 1.00 0.00 C ATOM 1385 CE LYS A 47 12.714 8.317 -15.603 1.00 0.00 C ATOM 1386 NZ LYS A 47 13.605 7.602 -16.543 1.00 0.00 N ATOM 0 H LYS A 47 10.498 12.175 -12.769 1.00 0.00 H new ATOM 0 HA LYS A 47 12.636 12.407 -14.596 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.982 10.486 -14.138 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.928 11.309 -15.271 1.00 0.00 H new ATOM 0 HG2 LYS A 47 11.122 9.922 -16.724 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.078 11.388 -16.817 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.837 10.023 -16.297 1.00 0.00 H new ATOM 0 HD3 LYS A 47 13.258 10.174 -14.650 1.00 0.00 H new ATOM 0 HE2 LYS A 47 12.867 7.942 -14.591 1.00 0.00 H new ATOM 0 HE3 LYS A 47 11.673 8.123 -15.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.406 6.582 -16.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 13.439 7.948 -17.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 14.596 7.773 -16.279 1.00 0.00 H new ATOM 1399 N ASP A 48 9.989 14.214 -15.260 1.00 0.00 N ATOM 1400 CA ASP A 48 9.507 15.323 -16.066 1.00 0.00 C ATOM 1401 C ASP A 48 9.444 16.586 -15.204 1.00 0.00 C ATOM 1402 O ASP A 48 8.638 17.477 -15.462 1.00 0.00 O ATOM 1403 CB ASP A 48 8.100 15.044 -16.599 1.00 0.00 C ATOM 1404 CG ASP A 48 7.821 15.585 -18.003 1.00 0.00 C ATOM 1405 OD1 ASP A 48 8.203 16.716 -18.338 1.00 0.00 O ATOM 1406 OD2 ASP A 48 7.174 14.782 -18.777 1.00 0.00 O ATOM 0 H ASP A 48 9.340 13.896 -14.540 1.00 0.00 H new ATOM 0 HA ASP A 48 10.192 15.454 -16.904 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.936 13.966 -16.602 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.374 15.475 -15.909 1.00 0.00 H new ATOM 1412 N CYS A 49 10.306 16.620 -14.199 1.00 0.00 N ATOM 1413 CA CYS A 49 10.359 17.759 -13.298 1.00 0.00 C ATOM 1414 C CYS A 49 10.269 19.038 -14.134 1.00 0.00 C ATOM 1415 O CYS A 49 11.190 19.359 -14.884 1.00 0.00 O ATOM 1416 CB CYS A 49 11.617 17.733 -12.428 1.00 0.00 C ATOM 1417 SG CYS A 49 11.502 19.013 -11.124 1.00 0.00 S ATOM 0 H CYS A 49 10.973 15.878 -13.988 1.00 0.00 H new ATOM 0 HA CYS A 49 9.517 17.719 -12.606 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.735 16.749 -11.974 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.499 17.908 -13.044 1.00 0.00 H new ATOM 0 HG CYS A 49 10.819 18.549 -10.120 1.00 0.00 H new ATOM 1422 N THR A 50 9.153 19.733 -13.977 1.00 0.00 N ATOM 1423 CA THR A 50 8.931 20.969 -14.707 1.00 0.00 C ATOM 1424 C THR A 50 9.742 22.108 -14.086 1.00 0.00 C ATOM 1425 O THR A 50 9.689 23.242 -14.560 1.00 0.00 O ATOM 1426 CB THR A 50 7.426 21.239 -14.735 1.00 0.00 C ATOM 1427 OG1 THR A 50 7.056 21.284 -13.359 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.629 20.058 -15.295 1.00 0.00 C ATOM 0 H THR A 50 8.392 19.463 -13.354 1.00 0.00 H new ATOM 0 HA THR A 50 9.279 20.888 -15.737 1.00 0.00 H new ATOM 0 HB THR A 50 7.228 22.128 -15.334 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.094 21.457 -13.284 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.567 20.302 -15.293 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.952 19.852 -16.316 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.800 19.177 -14.676 1.00 0.00 H new