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 36 CYS SG : rot 137:sc= -1.77 USER MOD Set 1.2: A 39 CYS SG : rot -52:sc= -4.24! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -9.04! C(o=-15!,f=-16!) USER MOD Set 1.4: A 49 CYS SG : rot 87:sc= 0.00671 USER MOD Set 2.1: A 15 CYS SG : rot 165:sc= -0.116! USER MOD Set 2.2: A 17 ASN : amide:sc= 0.205 K(o=-2.3,f=-8.7!) USER MOD Set 2.3: A 18 CYS SG : rot -65:sc= -2.11 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.315 K(o=-2.3,f=-8.1!) USER MOD Set 2.5: A 28 CYS SG : rot 77:sc= 0.0551 USER MOD Single : A 5 ASN : amide:sc= -0.013 X(o=-0.013,f=0) USER MOD Single : A 8 ASN : amide:sc= -12.1! C(o=-12!,f=-15!) USER MOD Single : A 9 GLN : amide:sc= -0.31 K(o=-0.31,f=-2.9!) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc=-8.22e-05 (180deg=-0.0679) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 171:sc= -0.0499 (180deg=-0.201) 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= -1.17 K(o=-1.2,f=-0.57) 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= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl 154:sc= -1.79 (180deg=-3.9!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -44:sc= 0.876 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.768 -10.083 -3.122 1.00 0.00 N ATOM 714 CA ASN A 5 8.300 -9.013 -3.950 1.00 0.00 C ATOM 715 C ASN A 5 8.991 -7.980 -3.057 1.00 0.00 C ATOM 716 O ASN A 5 9.818 -7.202 -3.529 1.00 0.00 O ATOM 717 CB ASN A 5 7.183 -8.304 -4.717 1.00 0.00 C ATOM 718 CG ASN A 5 7.627 -7.964 -6.142 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.827 -8.828 -6.979 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.768 -6.661 -6.368 1.00 0.00 N ATOM 0 HA ASN A 5 9.002 -9.451 -4.659 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.299 -8.940 -4.750 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.900 -7.391 -4.193 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.060 -6.332 -7.288 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.584 -5.991 -5.621 1.00 0.00 H new ATOM 727 N PHE A 6 8.626 -8.007 -1.784 1.00 0.00 N ATOM 728 CA PHE A 6 9.201 -7.083 -0.822 1.00 0.00 C ATOM 729 C PHE A 6 10.715 -7.272 -0.715 1.00 0.00 C ATOM 730 O PHE A 6 11.416 -6.415 -0.180 1.00 0.00 O ATOM 731 CB PHE A 6 8.563 -7.394 0.534 1.00 0.00 C ATOM 732 CG PHE A 6 9.273 -6.741 1.721 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.382 -7.321 2.253 1.00 0.00 C ATOM 734 CD2 PHE A 6 8.796 -5.579 2.244 1.00 0.00 C ATOM 735 CE1 PHE A 6 11.042 -6.714 3.355 1.00 0.00 C ATOM 736 CE2 PHE A 6 9.456 -4.973 3.345 1.00 0.00 C ATOM 737 CZ PHE A 6 10.564 -5.553 3.878 1.00 0.00 C ATOM 0 H PHE A 6 7.939 -8.654 -1.396 1.00 0.00 H new ATOM 0 HA PHE A 6 9.012 -6.056 -1.135 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.524 -7.064 0.519 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.553 -8.474 0.680 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.761 -8.243 1.838 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.915 -5.118 1.822 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.923 -7.174 3.777 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.078 -4.050 3.760 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.065 -5.092 4.717 1.00 0.00 H new ATOM 747 N ARG A 7 11.176 -8.402 -1.234 1.00 0.00 N ATOM 748 CA ARG A 7 12.594 -8.715 -1.203 1.00 0.00 C ATOM 749 C ARG A 7 13.386 -7.668 -1.988 1.00 0.00 C ATOM 750 O ARG A 7 14.612 -7.614 -1.897 1.00 0.00 O ATOM 751 CB ARG A 7 12.865 -10.099 -1.797 1.00 0.00 C ATOM 752 CG ARG A 7 12.538 -10.128 -3.291 1.00 0.00 C ATOM 753 CD ARG A 7 12.939 -11.466 -3.915 1.00 0.00 C ATOM 754 NE ARG A 7 11.911 -11.903 -4.885 1.00 0.00 N ATOM 755 CZ ARG A 7 11.608 -11.235 -6.019 1.00 0.00 C ATOM 756 NH1 ARG A 7 12.254 -10.093 -6.335 1.00 0.00 N ATOM 757 NH2 ARG A 7 10.670 -11.716 -6.814 1.00 0.00 N ATOM 0 H ARG A 7 10.592 -9.111 -1.678 1.00 0.00 H new ATOM 0 HA ARG A 7 12.912 -8.710 -0.160 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.911 -10.366 -1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.267 -10.846 -1.276 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.471 -9.960 -3.436 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.060 -9.316 -3.797 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.903 -11.369 -4.414 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.058 -12.219 -3.136 1.00 0.00 H new ATOM 0 HE ARG A 7 11.399 -12.762 -4.685 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.977 -9.728 -5.715 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.019 -9.595 -7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.186 -12.580 -6.568 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.429 -11.224 -7.674 1.00 0.00 H new ATOM 770 N ASN A 8 12.653 -6.859 -2.741 1.00 0.00 N ATOM 771 CA ASN A 8 13.272 -5.816 -3.540 1.00 0.00 C ATOM 772 C ASN A 8 14.090 -4.899 -2.630 1.00 0.00 C ATOM 773 O ASN A 8 14.989 -4.198 -3.094 1.00 0.00 O ATOM 774 CB ASN A 8 12.216 -4.963 -4.245 1.00 0.00 C ATOM 775 CG ASN A 8 11.276 -4.306 -3.233 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.908 -4.884 -2.223 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.910 -3.070 -3.557 1.00 0.00 N ATOM 0 H ASN A 8 11.637 -6.906 -2.814 1.00 0.00 H new ATOM 0 HA ASN A 8 13.906 -6.295 -4.286 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.705 -4.195 -4.844 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.640 -5.584 -4.931 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.284 -2.546 -2.945 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.255 -2.645 -4.418 1.00 0.00 H new ATOM 784 N GLN A 9 13.751 -4.933 -1.349 1.00 0.00 N ATOM 785 CA GLN A 9 14.442 -4.113 -0.369 1.00 0.00 C ATOM 786 C GLN A 9 15.927 -4.482 -0.321 1.00 0.00 C ATOM 787 O GLN A 9 16.731 -3.756 0.260 1.00 0.00 O ATOM 788 CB GLN A 9 13.798 -4.249 1.012 1.00 0.00 C ATOM 789 CG GLN A 9 12.442 -3.540 1.057 1.00 0.00 C ATOM 790 CD GLN A 9 12.301 -2.709 2.333 1.00 0.00 C ATOM 791 OE1 GLN A 9 13.217 -2.587 3.130 1.00 0.00 O ATOM 792 NE2 GLN A 9 11.105 -2.146 2.482 1.00 0.00 N ATOM 0 H GLN A 9 13.006 -5.516 -0.967 1.00 0.00 H new ATOM 0 HA GLN A 9 14.356 -3.069 -0.672 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.669 -5.304 1.255 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.459 -3.826 1.769 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.336 -2.895 0.185 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.640 -4.277 1.008 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.383 -2.289 1.776 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.910 -1.571 3.302 1.00 0.00 H new ATOM 801 N ARG A 10 16.243 -5.610 -0.939 1.00 0.00 N ATOM 802 CA ARG A 10 17.616 -6.085 -0.973 1.00 0.00 C ATOM 803 C ARG A 10 18.460 -5.201 -1.894 1.00 0.00 C ATOM 804 O ARG A 10 19.674 -5.377 -1.989 1.00 0.00 O ATOM 805 CB ARG A 10 17.687 -7.532 -1.463 1.00 0.00 C ATOM 806 CG ARG A 10 17.376 -7.621 -2.959 1.00 0.00 C ATOM 807 CD ARG A 10 18.531 -8.272 -3.722 1.00 0.00 C ATOM 808 NE ARG A 10 19.503 -7.239 -4.146 1.00 0.00 N ATOM 809 CZ ARG A 10 20.814 -7.477 -4.364 1.00 0.00 C ATOM 810 NH1 ARG A 10 21.322 -8.716 -4.197 1.00 0.00 N ATOM 811 NH2 ARG A 10 21.591 -6.479 -4.741 1.00 0.00 N ATOM 0 H ARG A 10 15.572 -6.209 -1.420 1.00 0.00 H new ATOM 0 HA ARG A 10 18.008 -6.038 0.043 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.681 -7.937 -1.270 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.979 -8.144 -0.904 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.464 -8.199 -3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.191 -6.623 -3.355 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.025 -9.010 -3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.149 -8.803 -4.594 1.00 0.00 H new ATOM 0 HE ARG A 10 19.161 -6.288 -4.282 1.00 0.00 H new ATOM 0 HH11 ARG A 10 20.714 -9.481 -3.904 1.00 0.00 H new ATOM 0 HH12 ARG A 10 22.314 -8.887 -4.364 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.199 -5.545 -4.863 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.584 -6.641 -4.910 1.00 0.00 H new ATOM 824 N LYS A 11 17.784 -4.268 -2.549 1.00 0.00 N ATOM 825 CA LYS A 11 18.457 -3.355 -3.459 1.00 0.00 C ATOM 826 C LYS A 11 18.122 -1.915 -3.068 1.00 0.00 C ATOM 827 O LYS A 11 17.941 -1.059 -3.933 1.00 0.00 O ATOM 828 CB LYS A 11 18.111 -3.695 -4.909 1.00 0.00 C ATOM 829 CG LYS A 11 18.769 -2.706 -5.875 1.00 0.00 C ATOM 830 CD LYS A 11 18.994 -3.346 -7.247 1.00 0.00 C ATOM 831 CE LYS A 11 17.845 -3.015 -8.202 1.00 0.00 C ATOM 832 NZ LYS A 11 17.953 -1.618 -8.676 1.00 0.00 N ATOM 0 H LYS A 11 16.777 -4.124 -2.468 1.00 0.00 H new ATOM 0 HA LYS A 11 19.539 -3.464 -3.379 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.442 -4.708 -5.138 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.029 -3.675 -5.043 1.00 0.00 H new ATOM 0 HG2 LYS A 11 18.140 -1.822 -5.981 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.722 -2.371 -5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.935 -2.991 -7.668 1.00 0.00 H new ATOM 0 HD3 LYS A 11 19.081 -4.427 -7.138 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.863 -3.696 -9.053 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.890 -3.161 -7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.335 -1.483 -9.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 17.663 -0.970 -7.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 18.938 -1.418 -8.945 1.00 0.00 H new ATOM 845 N THR A 12 18.051 -1.689 -1.764 1.00 0.00 N ATOM 846 CA THR A 12 17.742 -0.366 -1.249 1.00 0.00 C ATOM 847 C THR A 12 16.732 0.337 -2.156 1.00 0.00 C ATOM 848 O THR A 12 16.925 1.494 -2.528 1.00 0.00 O ATOM 849 CB THR A 12 19.058 0.400 -1.094 1.00 0.00 C ATOM 850 OG1 THR A 12 18.748 1.440 -0.171 1.00 0.00 O ATOM 851 CG2 THR A 12 19.455 1.143 -2.372 1.00 0.00 C ATOM 0 H THR A 12 18.202 -2.400 -1.049 1.00 0.00 H new ATOM 0 HA THR A 12 17.266 -0.424 -0.270 1.00 0.00 H new ATOM 0 HB THR A 12 19.851 -0.293 -0.814 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.547 1.985 -0.012 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.395 1.670 -2.209 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.576 0.428 -3.186 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.677 1.861 -2.632 1.00 0.00 H new ATOM 859 N VAL A 13 15.675 -0.391 -2.487 1.00 0.00 N ATOM 860 CA VAL A 13 14.633 0.149 -3.344 1.00 0.00 C ATOM 861 C VAL A 13 14.407 1.622 -2.998 1.00 0.00 C ATOM 862 O VAL A 13 14.679 2.049 -1.877 1.00 0.00 O ATOM 863 CB VAL A 13 13.364 -0.697 -3.222 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.533 -2.043 -3.927 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.975 -0.890 -1.755 1.00 0.00 C ATOM 0 H VAL A 13 15.518 -1.350 -2.177 1.00 0.00 H new ATOM 0 HA VAL A 13 14.937 0.104 -4.390 1.00 0.00 H new ATOM 0 HB VAL A 13 12.554 -0.161 -3.716 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.617 -2.625 -3.825 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.742 -1.877 -4.984 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.361 -2.589 -3.475 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.070 -1.495 -1.695 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.784 -1.395 -1.227 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.793 0.082 -1.296 1.00 0.00 H new ATOM 875 N LYS A 14 13.909 2.358 -3.981 1.00 0.00 N ATOM 876 CA LYS A 14 13.643 3.774 -3.795 1.00 0.00 C ATOM 877 C LYS A 14 12.137 3.988 -3.633 1.00 0.00 C ATOM 878 O LYS A 14 11.339 3.376 -4.343 1.00 0.00 O ATOM 879 CB LYS A 14 14.262 4.591 -4.930 1.00 0.00 C ATOM 880 CG LYS A 14 13.641 5.987 -5.004 1.00 0.00 C ATOM 881 CD LYS A 14 12.655 6.088 -6.169 1.00 0.00 C ATOM 882 CE LYS A 14 13.347 6.613 -7.429 1.00 0.00 C ATOM 883 NZ LYS A 14 14.105 5.529 -8.093 1.00 0.00 N ATOM 0 H LYS A 14 13.683 2.000 -4.909 1.00 0.00 H new ATOM 0 HA LYS A 14 14.117 4.133 -2.882 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.338 4.676 -4.777 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.115 4.073 -5.878 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.128 6.211 -4.069 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.427 6.733 -5.123 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.222 5.108 -6.369 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.833 6.751 -5.898 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.605 7.020 -8.116 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.021 7.429 -7.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.441 5.858 -9.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.920 5.264 -7.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.487 4.702 -8.222 1.00 0.00 H new ATOM 896 N CYS A 15 11.792 4.859 -2.696 1.00 0.00 N ATOM 897 CA CYS A 15 10.394 5.161 -2.433 1.00 0.00 C ATOM 898 C CYS A 15 9.887 6.088 -3.539 1.00 0.00 C ATOM 899 O CYS A 15 10.316 7.237 -3.637 1.00 0.00 O ATOM 900 CB CYS A 15 10.200 5.770 -1.044 1.00 0.00 C ATOM 901 SG CYS A 15 8.417 6.018 -0.713 1.00 0.00 S ATOM 0 H CYS A 15 12.456 5.365 -2.110 1.00 0.00 H new ATOM 0 HA CYS A 15 9.812 4.239 -2.438 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.631 5.115 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.726 6.722 -0.979 1.00 0.00 H new ATOM 0 HG CYS A 15 8.237 6.228 0.557 1.00 0.00 H new ATOM 906 N PHE A 16 8.980 5.555 -4.345 1.00 0.00 N ATOM 907 CA PHE A 16 8.409 6.321 -5.441 1.00 0.00 C ATOM 908 C PHE A 16 7.380 7.329 -4.927 1.00 0.00 C ATOM 909 O PHE A 16 6.731 8.015 -5.714 1.00 0.00 O ATOM 910 CB PHE A 16 7.711 5.323 -6.366 1.00 0.00 C ATOM 911 CG PHE A 16 8.641 4.668 -7.389 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.521 5.429 -8.094 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.587 3.325 -7.595 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.383 4.821 -9.044 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.450 2.717 -8.544 1.00 0.00 C ATOM 916 CZ PHE A 16 10.330 3.477 -9.249 1.00 0.00 C ATOM 0 H PHE A 16 8.626 4.602 -4.261 1.00 0.00 H new ATOM 0 HA PHE A 16 9.193 6.875 -5.957 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.248 4.544 -5.760 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.908 5.835 -6.896 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.564 6.496 -7.931 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.887 2.721 -7.037 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.081 5.425 -9.604 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.408 1.650 -8.706 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.986 3.014 -9.971 1.00 0.00 H new ATOM 926 N ASN A 17 7.262 7.387 -3.608 1.00 0.00 N ATOM 927 CA ASN A 17 6.322 8.300 -2.980 1.00 0.00 C ATOM 928 C ASN A 17 7.059 9.572 -2.556 1.00 0.00 C ATOM 929 O ASN A 17 6.776 10.656 -3.063 1.00 0.00 O ATOM 930 CB ASN A 17 5.699 7.676 -1.730 1.00 0.00 C ATOM 931 CG ASN A 17 4.333 8.294 -1.430 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.642 8.791 -2.304 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.983 8.239 -0.149 1.00 0.00 N ATOM 0 H ASN A 17 7.802 6.816 -2.957 1.00 0.00 H new ATOM 0 HA ASN A 17 5.536 8.523 -3.701 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.592 6.600 -1.871 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.363 7.821 -0.878 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.089 8.627 0.153 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.608 7.809 0.532 1.00 0.00 H new ATOM 940 N CYS A 18 7.991 9.396 -1.629 1.00 0.00 N ATOM 941 CA CYS A 18 8.771 10.517 -1.131 1.00 0.00 C ATOM 942 C CYS A 18 9.974 10.713 -2.055 1.00 0.00 C ATOM 943 O CYS A 18 10.331 11.844 -2.384 1.00 0.00 O ATOM 944 CB CYS A 18 9.196 10.306 0.323 1.00 0.00 C ATOM 945 SG CYS A 18 10.160 8.759 0.476 1.00 0.00 S ATOM 0 H CYS A 18 8.223 8.495 -1.211 1.00 0.00 H new ATOM 0 HA CYS A 18 8.161 11.420 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.794 11.152 0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.316 10.261 0.965 1.00 0.00 H new ATOM 0 HG CYS A 18 9.398 7.743 0.198 1.00 0.00 H new ATOM 950 N GLY A 19 10.566 9.595 -2.450 1.00 0.00 N ATOM 951 CA GLY A 19 11.722 9.630 -3.329 1.00 0.00 C ATOM 952 C GLY A 19 13.009 9.334 -2.556 1.00 0.00 C ATOM 953 O GLY A 19 14.082 9.807 -2.926 1.00 0.00 O ATOM 0 H GLY A 19 10.266 8.659 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.598 8.899 -4.128 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.795 10.610 -3.801 1.00 0.00 H new ATOM 957 N LYS A 20 12.858 8.552 -1.497 1.00 0.00 N ATOM 958 CA LYS A 20 13.995 8.186 -0.670 1.00 0.00 C ATOM 959 C LYS A 20 14.490 6.796 -1.075 1.00 0.00 C ATOM 960 O LYS A 20 14.012 6.224 -2.054 1.00 0.00 O ATOM 961 CB LYS A 20 13.638 8.303 0.813 1.00 0.00 C ATOM 962 CG LYS A 20 14.761 8.987 1.596 1.00 0.00 C ATOM 963 CD LYS A 20 14.194 9.897 2.687 1.00 0.00 C ATOM 964 CE LYS A 20 14.947 11.228 2.737 1.00 0.00 C ATOM 965 NZ LYS A 20 16.279 11.047 3.359 1.00 0.00 N ATOM 0 H LYS A 20 11.966 8.162 -1.193 1.00 0.00 H new ATOM 0 HA LYS A 20 14.821 8.878 -0.832 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.714 8.871 0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.454 7.311 1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.407 8.233 2.046 1.00 0.00 H new ATOM 0 HG3 LYS A 20 15.380 9.572 0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.136 10.080 2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.264 9.399 3.654 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.061 11.626 1.729 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.370 11.958 3.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.777 11.960 3.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.164 10.688 4.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.833 10.366 2.801 1.00 0.00 H new ATOM 978 N GLU A 21 15.439 6.292 -0.301 1.00 0.00 N ATOM 979 CA GLU A 21 16.004 4.980 -0.567 1.00 0.00 C ATOM 980 C GLU A 21 16.074 4.160 0.723 1.00 0.00 C ATOM 981 O GLU A 21 16.711 4.573 1.691 1.00 0.00 O ATOM 982 CB GLU A 21 17.384 5.098 -1.217 1.00 0.00 C ATOM 983 CG GLU A 21 17.316 4.778 -2.711 1.00 0.00 C ATOM 984 CD GLU A 21 18.419 5.511 -3.480 1.00 0.00 C ATOM 985 OE1 GLU A 21 18.149 6.532 -4.129 1.00 0.00 O ATOM 986 OE2 GLU A 21 19.592 4.982 -3.384 1.00 0.00 O ATOM 0 H GLU A 21 15.831 6.769 0.511 1.00 0.00 H new ATOM 0 HA GLU A 21 15.351 4.461 -1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.772 6.107 -1.075 1.00 0.00 H new ATOM 0 HB3 GLU A 21 18.080 4.417 -0.727 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.416 3.703 -2.861 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.341 5.066 -3.104 1.00 0.00 H new ATOM 994 N GLY A 22 15.410 3.015 0.695 1.00 0.00 N ATOM 995 CA GLY A 22 15.388 2.134 1.851 1.00 0.00 C ATOM 996 C GLY A 22 13.984 1.573 2.087 1.00 0.00 C ATOM 997 O GLY A 22 13.802 0.668 2.900 1.00 0.00 O ATOM 0 H GLY A 22 14.883 2.676 -0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.091 1.314 1.701 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.719 2.680 2.735 1.00 0.00 H new ATOM 1001 N HIS A 23 13.027 2.135 1.362 1.00 0.00 N ATOM 1002 CA HIS A 23 11.646 1.702 1.483 1.00 0.00 C ATOM 1003 C HIS A 23 10.872 2.100 0.223 1.00 0.00 C ATOM 1004 O HIS A 23 11.266 3.025 -0.486 1.00 0.00 O ATOM 1005 CB HIS A 23 11.014 2.250 2.763 1.00 0.00 C ATOM 1006 CG HIS A 23 10.594 3.698 2.671 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.419 4.743 3.045 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.427 4.261 2.243 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.768 5.880 2.847 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.534 5.579 2.351 1.00 0.00 N ATOM 0 H HIS A 23 13.181 2.886 0.689 1.00 0.00 H new ATOM 0 HA HIS A 23 11.608 0.616 1.565 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.143 1.645 3.013 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.724 2.140 3.582 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.367 4.654 3.411 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.563 3.725 1.878 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.148 6.871 3.044 1.00 0.00 H new ATOM 1018 N ILE A 24 9.785 1.381 -0.015 1.00 0.00 N ATOM 1019 CA ILE A 24 8.952 1.648 -1.177 1.00 0.00 C ATOM 1020 C ILE A 24 7.654 2.319 -0.725 1.00 0.00 C ATOM 1021 O ILE A 24 7.294 2.256 0.450 1.00 0.00 O ATOM 1022 CB ILE A 24 8.734 0.367 -1.985 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.770 -0.579 -1.264 1.00 0.00 C ATOM 1024 CG2 ILE A 24 10.066 -0.311 -2.309 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.372 -1.748 -2.166 1.00 0.00 C ATOM 0 H ILE A 24 9.462 0.615 0.576 1.00 0.00 H new ATOM 0 HA ILE A 24 9.451 2.342 -1.853 1.00 0.00 H new ATOM 0 HB ILE A 24 8.271 0.637 -2.934 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.239 -0.959 -0.356 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.879 -0.032 -0.958 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.882 -1.219 -2.884 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.687 0.368 -2.893 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.579 -0.566 -1.382 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.687 -2.405 -1.630 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.882 -1.366 -3.062 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.263 -2.308 -2.451 1.00 0.00 H new ATOM 1037 N ALA A 25 6.985 2.945 -1.682 1.00 0.00 N ATOM 1038 CA ALA A 25 5.734 3.627 -1.397 1.00 0.00 C ATOM 1039 C ALA A 25 4.810 2.686 -0.622 1.00 0.00 C ATOM 1040 O ALA A 25 4.066 3.122 0.255 1.00 0.00 O ATOM 1041 CB ALA A 25 5.107 4.112 -2.705 1.00 0.00 C ATOM 0 H ALA A 25 7.286 2.994 -2.655 1.00 0.00 H new ATOM 0 HA ALA A 25 5.909 4.504 -0.774 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.169 4.624 -2.491 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.790 4.800 -3.203 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.915 3.258 -3.355 1.00 0.00 H new ATOM 1047 N LYS A 26 4.888 1.411 -0.972 1.00 0.00 N ATOM 1048 CA LYS A 26 4.067 0.404 -0.321 1.00 0.00 C ATOM 1049 C LYS A 26 4.382 0.386 1.176 1.00 0.00 C ATOM 1050 O LYS A 26 3.475 0.335 2.005 1.00 0.00 O ATOM 1051 CB LYS A 26 4.244 -0.955 -1.001 1.00 0.00 C ATOM 1052 CG LYS A 26 3.981 -0.853 -2.505 1.00 0.00 C ATOM 1053 CD LYS A 26 2.531 -1.219 -2.833 1.00 0.00 C ATOM 1054 CE LYS A 26 2.460 -2.537 -3.607 1.00 0.00 C ATOM 1055 NZ LYS A 26 1.083 -2.777 -4.095 1.00 0.00 N ATOM 0 H LYS A 26 5.507 1.052 -1.698 1.00 0.00 H new ATOM 0 HA LYS A 26 3.010 0.651 -0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.256 -1.323 -0.829 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.561 -1.680 -0.557 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.190 0.161 -2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.658 -1.517 -3.042 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.956 -1.303 -1.911 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.075 -0.423 -3.421 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.151 -2.509 -4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.773 -3.360 -2.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.052 -3.675 -4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.431 -2.825 -3.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.797 -2.000 -4.724 1.00 0.00 H new ATOM 1068 N ASN A 27 5.672 0.431 1.478 1.00 0.00 N ATOM 1069 CA ASN A 27 6.117 0.421 2.861 1.00 0.00 C ATOM 1070 C ASN A 27 6.378 1.858 3.318 1.00 0.00 C ATOM 1071 O ASN A 27 6.983 2.080 4.366 1.00 0.00 O ATOM 1072 CB ASN A 27 7.419 -0.368 3.015 1.00 0.00 C ATOM 1073 CG ASN A 27 7.176 -1.868 2.839 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.262 -2.651 3.771 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.865 -2.224 1.596 1.00 0.00 N ATOM 0 H ASN A 27 6.422 0.474 0.789 1.00 0.00 H new ATOM 0 HA ASN A 27 5.338 -0.048 3.463 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.145 -0.025 2.278 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.849 -0.179 3.999 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.682 -3.203 1.377 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.810 -1.518 0.862 1.00 0.00 H new ATOM 1082 N CYS A 28 5.911 2.797 2.509 1.00 0.00 N ATOM 1083 CA CYS A 28 6.087 4.206 2.817 1.00 0.00 C ATOM 1084 C CYS A 28 4.951 4.639 3.748 1.00 0.00 C ATOM 1085 O CYS A 28 3.792 4.298 3.520 1.00 0.00 O ATOM 1086 CB CYS A 28 6.141 5.060 1.548 1.00 0.00 C ATOM 1087 SG CYS A 28 6.448 6.810 1.985 1.00 0.00 S ATOM 0 H CYS A 28 5.411 2.610 1.640 1.00 0.00 H new ATOM 0 HA CYS A 28 7.044 4.355 3.318 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.930 4.697 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.203 4.972 1.000 1.00 0.00 H new ATOM 0 HG CYS A 28 7.704 6.970 2.278 1.00 0.00 H new ATOM 1092 N ARG A 29 5.326 5.384 4.778 1.00 0.00 N ATOM 1093 CA ARG A 29 4.354 5.868 5.744 1.00 0.00 C ATOM 1094 C ARG A 29 3.536 7.014 5.146 1.00 0.00 C ATOM 1095 O ARG A 29 2.361 7.178 5.471 1.00 0.00 O ATOM 1096 CB ARG A 29 5.043 6.354 7.021 1.00 0.00 C ATOM 1097 CG ARG A 29 4.426 5.700 8.259 1.00 0.00 C ATOM 1098 CD ARG A 29 3.197 6.479 8.736 1.00 0.00 C ATOM 1099 NE ARG A 29 2.997 6.269 10.187 1.00 0.00 N ATOM 1100 CZ ARG A 29 1.829 6.484 10.828 1.00 0.00 C ATOM 1101 NH1 ARG A 29 0.745 6.918 10.151 1.00 0.00 N ATOM 1102 NH2 ARG A 29 1.763 6.263 12.128 1.00 0.00 N ATOM 0 H ARG A 29 6.289 5.664 4.964 1.00 0.00 H new ATOM 0 HA ARG A 29 3.693 5.038 5.994 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.107 6.123 6.975 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.955 7.438 7.096 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.143 4.673 8.029 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.166 5.656 9.058 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.326 7.541 8.528 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.314 6.152 8.188 1.00 0.00 H new ATOM 0 HE ARG A 29 3.791 5.941 10.737 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.805 7.086 9.147 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.134 7.078 10.644 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.587 5.935 12.632 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.888 6.420 12.628 1.00 0.00 H new ATOM 1115 N ALA A 30 4.189 7.777 4.282 1.00 0.00 N ATOM 1116 CA ALA A 30 3.537 8.903 3.635 1.00 0.00 C ATOM 1117 C ALA A 30 2.335 8.399 2.834 1.00 0.00 C ATOM 1118 O ALA A 30 2.307 7.245 2.409 1.00 0.00 O ATOM 1119 CB ALA A 30 4.549 9.647 2.763 1.00 0.00 C ATOM 0 H ALA A 30 5.163 7.638 4.015 1.00 0.00 H new ATOM 0 HA ALA A 30 3.165 9.610 4.377 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.060 10.492 2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.368 10.010 3.385 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.942 8.971 2.004 1.00 0.00 H new ATOM 1125 N PRO A 31 1.345 9.313 2.647 1.00 0.00 N ATOM 1126 CA PRO A 31 0.144 8.974 1.904 1.00 0.00 C ATOM 1127 C PRO A 31 0.425 8.919 0.401 1.00 0.00 C ATOM 1128 O PRO A 31 1.333 9.589 -0.089 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.868 10.043 2.280 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.060 11.198 2.851 1.00 0.00 C ATOM 1131 CD PRO A 31 1.344 10.689 3.135 1.00 0.00 C ATOM 0 HA PRO A 31 -0.235 7.982 2.150 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.443 10.361 1.410 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.581 9.665 3.012 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.030 12.028 2.145 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.522 11.573 3.764 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.095 11.291 2.623 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.573 10.732 4.200 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.370 8.114 -0.289 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.218 7.963 -1.726 1.00 0.00 C ATOM 1141 C ARG A 32 -0.286 9.328 -2.413 1.00 0.00 C ATOM 1142 O ARG A 32 -1.357 9.925 -2.513 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.306 7.055 -2.303 1.00 0.00 C ATOM 1144 CG ARG A 32 -0.755 5.658 -2.597 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.444 4.907 -1.302 1.00 0.00 C ATOM 1146 NE ARG A 32 0.333 3.683 -1.600 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.299 2.563 -0.848 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.476 2.503 0.257 1.00 0.00 N ATOM 1149 NH2 ARG A 32 1.035 1.528 -1.207 1.00 0.00 N ATOM 0 H ARG A 32 -1.122 7.559 0.121 1.00 0.00 H new ATOM 0 HA ARG A 32 0.755 7.507 -1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.135 6.982 -1.599 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.703 7.493 -3.219 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.480 5.094 -3.184 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.149 5.739 -3.200 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.120 5.550 -0.626 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.371 4.644 -0.793 1.00 0.00 H new ATOM 0 HE ARG A 32 0.932 3.686 -2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.041 3.308 0.528 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.496 1.653 0.820 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.618 1.582 -2.042 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.021 0.674 -0.649 1.00 0.00 H new ATOM 1162 N LYS A 33 0.872 9.785 -2.868 1.00 0.00 N ATOM 1163 CA LYS A 33 0.957 11.068 -3.543 1.00 0.00 C ATOM 1164 C LYS A 33 1.812 10.921 -4.804 1.00 0.00 C ATOM 1165 O LYS A 33 2.253 9.822 -5.134 1.00 0.00 O ATOM 1166 CB LYS A 33 1.460 12.147 -2.581 1.00 0.00 C ATOM 1167 CG LYS A 33 0.295 12.950 -2.001 1.00 0.00 C ATOM 1168 CD LYS A 33 0.783 14.274 -1.407 1.00 0.00 C ATOM 1169 CE LYS A 33 -0.330 14.963 -0.616 1.00 0.00 C ATOM 1170 NZ LYS A 33 -0.526 16.349 -1.097 1.00 0.00 N ATOM 0 H LYS A 33 1.759 9.289 -2.782 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.032 11.396 -3.864 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.025 11.684 -1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.143 12.816 -3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.440 13.147 -2.781 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.207 12.365 -1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.638 14.091 -0.756 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.126 14.931 -2.206 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.259 14.401 -0.719 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.079 14.972 0.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.285 16.802 -0.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.356 16.886 -0.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.787 16.333 -2.104 1.00 0.00 H new ATOM 1183 N LYS A 34 2.021 12.046 -5.473 1.00 0.00 N ATOM 1184 CA LYS A 34 2.816 12.056 -6.689 1.00 0.00 C ATOM 1185 C LYS A 34 3.617 13.358 -6.759 1.00 0.00 C ATOM 1186 O LYS A 34 3.577 14.062 -7.766 1.00 0.00 O ATOM 1187 CB LYS A 34 1.927 11.815 -7.911 1.00 0.00 C ATOM 1188 CG LYS A 34 1.863 10.326 -8.258 1.00 0.00 C ATOM 1189 CD LYS A 34 2.141 10.097 -9.745 1.00 0.00 C ATOM 1190 CE LYS A 34 1.891 8.638 -10.130 1.00 0.00 C ATOM 1191 NZ LYS A 34 1.378 8.549 -11.516 1.00 0.00 N ATOM 0 H LYS A 34 1.654 12.956 -5.196 1.00 0.00 H new ATOM 0 HA LYS A 34 3.536 11.238 -6.680 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.923 12.190 -7.714 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.314 12.374 -8.763 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.591 9.778 -7.660 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.879 9.932 -8.003 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.504 10.749 -10.343 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.173 10.365 -9.971 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.816 8.068 -10.041 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.174 8.191 -9.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.213 7.552 -11.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.484 9.076 -11.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.075 8.957 -12.171 1.00 0.00 H new ATOM 1204 N GLY A 35 4.326 13.636 -5.675 1.00 0.00 N ATOM 1205 CA GLY A 35 5.137 14.841 -5.601 1.00 0.00 C ATOM 1206 C GLY A 35 6.559 14.578 -6.100 1.00 0.00 C ATOM 1207 O GLY A 35 7.277 13.755 -5.533 1.00 0.00 O ATOM 0 H GLY A 35 4.356 13.049 -4.841 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.678 15.629 -6.198 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.170 15.199 -4.572 1.00 0.00 H new ATOM 1211 N CYS A 36 6.922 15.290 -7.156 1.00 0.00 N ATOM 1212 CA CYS A 36 8.246 15.144 -7.737 1.00 0.00 C ATOM 1213 C CYS A 36 9.283 15.397 -6.642 1.00 0.00 C ATOM 1214 O CYS A 36 9.318 16.475 -6.053 1.00 0.00 O ATOM 1215 CB CYS A 36 8.443 16.075 -8.936 1.00 0.00 C ATOM 1216 SG CYS A 36 10.208 16.110 -9.417 1.00 0.00 S ATOM 0 H CYS A 36 6.323 15.970 -7.625 1.00 0.00 H new ATOM 0 HA CYS A 36 8.367 14.132 -8.122 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.836 15.735 -9.775 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.106 17.081 -8.685 1.00 0.00 H new ATOM 0 HG CYS A 36 10.306 16.048 -10.712 1.00 0.00 H new ATOM 1221 N TRP A 37 10.103 14.383 -6.403 1.00 0.00 N ATOM 1222 CA TRP A 37 11.138 14.482 -5.388 1.00 0.00 C ATOM 1223 C TRP A 37 12.349 15.175 -6.014 1.00 0.00 C ATOM 1224 O TRP A 37 13.490 14.798 -5.751 1.00 0.00 O ATOM 1225 CB TRP A 37 11.471 13.106 -4.808 1.00 0.00 C ATOM 1226 CG TRP A 37 10.519 11.995 -5.257 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.258 11.779 -4.860 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.805 10.950 -6.210 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.712 10.676 -5.485 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.683 10.156 -6.332 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.974 10.684 -6.945 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.620 9.044 -7.180 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.895 9.570 -7.788 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.773 8.761 -7.923 1.00 0.00 C ATOM 0 H TRP A 37 10.071 13.490 -6.895 1.00 0.00 H new ATOM 0 HA TRP A 37 10.793 15.078 -4.543 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.488 12.838 -5.096 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.454 13.168 -3.720 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.734 12.391 -4.141 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.770 10.310 -5.350 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.863 11.292 -6.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.730 8.437 -7.257 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.767 9.321 -8.375 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.790 7.918 -8.598 1.00 0.00 H new ATOM 1245 N LYS A 38 12.060 16.177 -6.832 1.00 0.00 N ATOM 1246 CA LYS A 38 13.112 16.927 -7.498 1.00 0.00 C ATOM 1247 C LYS A 38 12.823 18.424 -7.373 1.00 0.00 C ATOM 1248 O LYS A 38 13.698 19.199 -6.995 1.00 0.00 O ATOM 1249 CB LYS A 38 13.275 16.451 -8.944 1.00 0.00 C ATOM 1250 CG LYS A 38 14.749 16.210 -9.278 1.00 0.00 C ATOM 1251 CD LYS A 38 15.495 17.534 -9.452 1.00 0.00 C ATOM 1252 CE LYS A 38 16.993 17.357 -9.194 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.286 17.467 -7.747 1.00 0.00 N ATOM 0 H LYS A 38 11.113 16.487 -7.049 1.00 0.00 H new ATOM 0 HA LYS A 38 14.073 16.746 -7.016 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.709 15.532 -9.094 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.861 17.195 -9.625 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.215 15.628 -8.483 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.827 15.622 -10.192 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.339 17.914 -10.462 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.089 18.277 -8.765 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.320 16.385 -9.564 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.555 18.113 -9.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.307 17.345 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.992 18.404 -7.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.765 16.730 -7.230 1.00 0.00 H new ATOM 1266 N CYS A 39 11.590 18.785 -7.699 1.00 0.00 N ATOM 1267 CA CYS A 39 11.174 20.176 -7.628 1.00 0.00 C ATOM 1268 C CYS A 39 10.194 20.325 -6.463 1.00 0.00 C ATOM 1269 O CYS A 39 10.142 21.372 -5.821 1.00 0.00 O ATOM 1270 CB CYS A 39 10.568 20.653 -8.949 1.00 0.00 C ATOM 1271 SG CYS A 39 9.239 19.512 -9.477 1.00 0.00 S ATOM 0 H CYS A 39 10.866 18.139 -8.013 1.00 0.00 H new ATOM 0 HA CYS A 39 12.043 20.810 -7.453 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.168 21.660 -8.832 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.341 20.703 -9.716 1.00 0.00 H new ATOM 0 HG CYS A 39 9.686 18.291 -9.469 1.00 0.00 H new ATOM 1276 N GLY A 40 9.440 19.262 -6.225 1.00 0.00 N ATOM 1277 CA GLY A 40 8.463 19.261 -5.150 1.00 0.00 C ATOM 1278 C GLY A 40 7.070 19.614 -5.673 1.00 0.00 C ATOM 1279 O GLY A 40 6.213 20.067 -4.914 1.00 0.00 O ATOM 0 H GLY A 40 9.486 18.394 -6.759 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.439 18.279 -4.677 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.760 19.977 -4.384 1.00 0.00 H new ATOM 1283 N LYS A 41 6.886 19.395 -6.966 1.00 0.00 N ATOM 1284 CA LYS A 41 5.610 19.685 -7.601 1.00 0.00 C ATOM 1285 C LYS A 41 4.760 18.414 -7.629 1.00 0.00 C ATOM 1286 O LYS A 41 5.218 17.365 -8.081 1.00 0.00 O ATOM 1287 CB LYS A 41 5.829 20.310 -8.980 1.00 0.00 C ATOM 1288 CG LYS A 41 4.999 21.587 -9.139 1.00 0.00 C ATOM 1289 CD LYS A 41 5.640 22.533 -10.155 1.00 0.00 C ATOM 1290 CE LYS A 41 4.805 23.805 -10.324 1.00 0.00 C ATOM 1291 NZ LYS A 41 5.561 24.825 -11.084 1.00 0.00 N ATOM 0 H LYS A 41 7.599 19.020 -7.592 1.00 0.00 H new ATOM 0 HA LYS A 41 5.056 20.426 -7.025 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.886 20.539 -9.116 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.555 19.595 -9.756 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.990 21.331 -9.461 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.909 22.089 -8.176 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.646 22.795 -9.828 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.738 22.028 -11.116 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.876 23.571 -10.844 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.532 24.200 -9.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.980 25.681 -11.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.436 25.061 -10.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.800 24.451 -12.025 1.00 0.00 H new ATOM 1304 N GLU A 42 3.535 18.548 -7.141 1.00 0.00 N ATOM 1305 CA GLU A 42 2.616 17.423 -7.105 1.00 0.00 C ATOM 1306 C GLU A 42 1.839 17.331 -8.420 1.00 0.00 C ATOM 1307 O GLU A 42 1.032 18.205 -8.730 1.00 0.00 O ATOM 1308 CB GLU A 42 1.665 17.531 -5.912 1.00 0.00 C ATOM 1309 CG GLU A 42 0.753 18.752 -6.046 1.00 0.00 C ATOM 1310 CD GLU A 42 -0.698 18.330 -6.287 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -1.163 17.345 -5.694 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -1.349 19.065 -7.124 1.00 0.00 O ATOM 0 H GLU A 42 3.158 19.419 -6.767 1.00 0.00 H new ATOM 0 HA GLU A 42 3.196 16.508 -6.984 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.060 16.627 -5.842 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.240 17.602 -4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.814 19.357 -5.141 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.095 19.377 -6.871 1.00 0.00 H new ATOM 1320 N GLY A 43 2.111 16.263 -9.157 1.00 0.00 N ATOM 1321 CA GLY A 43 1.447 16.045 -10.431 1.00 0.00 C ATOM 1322 C GLY A 43 2.354 15.282 -11.398 1.00 0.00 C ATOM 1323 O GLY A 43 1.958 14.253 -11.944 1.00 0.00 O ATOM 0 H GLY A 43 2.782 15.540 -8.896 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.525 15.486 -10.274 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.168 17.004 -10.868 1.00 0.00 H new ATOM 1327 N HIS A 44 3.554 15.813 -11.579 1.00 0.00 N ATOM 1328 CA HIS A 44 4.520 15.194 -12.470 1.00 0.00 C ATOM 1329 C HIS A 44 5.484 14.326 -11.658 1.00 0.00 C ATOM 1330 O HIS A 44 5.368 14.238 -10.437 1.00 0.00 O ATOM 1331 CB HIS A 44 5.239 16.251 -13.310 1.00 0.00 C ATOM 1332 CG HIS A 44 6.260 17.056 -12.542 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.981 18.298 -11.999 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.560 16.784 -12.232 1.00 0.00 C ATOM 1335 CE1 HIS A 44 7.071 18.744 -11.393 1.00 0.00 C ATOM 1336 NE2 HIS A 44 8.049 17.804 -11.538 1.00 0.00 N ATOM 0 H HIS A 44 3.879 16.666 -11.123 1.00 0.00 H new ATOM 0 HA HIS A 44 4.004 14.542 -13.175 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.734 15.760 -14.147 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.498 16.930 -13.732 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.100 15.890 -12.505 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.168 19.687 -10.875 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.999 17.874 -11.173 1.00 0.00 H new ATOM 1344 N GLN A 45 6.413 13.705 -12.371 1.00 0.00 N ATOM 1345 CA GLN A 45 7.396 12.846 -11.732 1.00 0.00 C ATOM 1346 C GLN A 45 8.807 13.226 -12.186 1.00 0.00 C ATOM 1347 O GLN A 45 8.975 13.937 -13.176 1.00 0.00 O ATOM 1348 CB GLN A 45 7.106 11.372 -12.019 1.00 0.00 C ATOM 1349 CG GLN A 45 7.354 11.041 -13.493 1.00 0.00 C ATOM 1350 CD GLN A 45 6.178 10.262 -14.085 1.00 0.00 C ATOM 1351 OE1 GLN A 45 5.134 10.808 -14.400 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.405 8.958 -14.217 1.00 0.00 N ATOM 0 H GLN A 45 6.506 13.780 -13.384 1.00 0.00 H new ATOM 0 HA GLN A 45 7.330 12.991 -10.654 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.738 10.744 -11.390 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.072 11.144 -11.760 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.505 11.962 -14.056 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.268 10.455 -13.589 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.303 8.565 -13.933 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.681 8.351 -14.602 1.00 0.00 H new ATOM 1361 N MET A 46 9.787 12.736 -11.440 1.00 0.00 N ATOM 1362 CA MET A 46 11.178 13.015 -11.754 1.00 0.00 C ATOM 1363 C MET A 46 11.484 12.699 -13.220 1.00 0.00 C ATOM 1364 O MET A 46 12.119 13.493 -13.910 1.00 0.00 O ATOM 1365 CB MET A 46 12.083 12.174 -10.852 1.00 0.00 C ATOM 1366 CG MET A 46 12.342 12.885 -9.521 1.00 0.00 C ATOM 1367 SD MET A 46 14.083 13.235 -9.345 1.00 0.00 S ATOM 1368 CE MET A 46 14.615 11.749 -8.511 1.00 0.00 C ATOM 0 H MET A 46 9.645 12.148 -10.619 1.00 0.00 H new ATOM 0 HA MET A 46 11.363 14.076 -11.584 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.619 11.205 -10.667 1.00 0.00 H new ATOM 0 HB3 MET A 46 13.030 11.983 -11.357 1.00 0.00 H new ATOM 0 HG2 MET A 46 11.770 13.812 -9.477 1.00 0.00 H new ATOM 0 HG3 MET A 46 12.003 12.261 -8.694 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.669 11.571 -8.723 1.00 0.00 H new ATOM 0 HE2 MET A 46 14.475 11.865 -7.436 1.00 0.00 H new ATOM 0 HE3 MET A 46 14.026 10.903 -8.864 1.00 0.00 H new ATOM 1378 N LYS A 47 11.016 11.536 -13.651 1.00 0.00 N ATOM 1379 CA LYS A 47 11.231 11.105 -15.022 1.00 0.00 C ATOM 1380 C LYS A 47 10.713 12.182 -15.977 1.00 0.00 C ATOM 1381 O LYS A 47 11.269 12.379 -17.057 1.00 0.00 O ATOM 1382 CB LYS A 47 10.610 9.727 -15.254 1.00 0.00 C ATOM 1383 CG LYS A 47 11.363 8.963 -16.346 1.00 0.00 C ATOM 1384 CD LYS A 47 10.724 7.596 -16.599 1.00 0.00 C ATOM 1385 CE LYS A 47 9.449 7.732 -17.434 1.00 0.00 C ATOM 1386 NZ LYS A 47 9.770 7.711 -18.879 1.00 0.00 N ATOM 0 H LYS A 47 10.489 10.880 -13.075 1.00 0.00 H new ATOM 0 HA LYS A 47 12.296 10.986 -15.222 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.628 9.155 -14.326 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.564 9.839 -15.539 1.00 0.00 H new ATOM 0 HG2 LYS A 47 11.363 9.545 -17.268 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.404 8.833 -16.052 1.00 0.00 H new ATOM 0 HD2 LYS A 47 11.433 6.949 -17.115 1.00 0.00 H new ATOM 0 HD3 LYS A 47 10.490 7.118 -15.648 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.763 6.919 -17.196 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.940 8.662 -17.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.893 7.804 -19.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 10.407 8.502 -19.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.236 6.812 -19.118 1.00 0.00 H new ATOM 1399 N ASP A 48 9.654 12.851 -15.546 1.00 0.00 N ATOM 1400 CA ASP A 48 9.054 13.903 -16.350 1.00 0.00 C ATOM 1401 C ASP A 48 9.173 15.235 -15.610 1.00 0.00 C ATOM 1402 O ASP A 48 8.291 16.087 -15.710 1.00 0.00 O ATOM 1403 CB ASP A 48 7.568 13.629 -16.595 1.00 0.00 C ATOM 1404 CG ASP A 48 7.125 13.729 -18.056 1.00 0.00 C ATOM 1405 OD1 ASP A 48 7.830 14.304 -18.900 1.00 0.00 O ATOM 1406 OD2 ASP A 48 5.989 13.177 -18.320 1.00 0.00 O ATOM 0 H ASP A 48 9.196 12.685 -14.650 1.00 0.00 H new ATOM 0 HA ASP A 48 9.577 13.937 -17.306 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.333 12.630 -16.227 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.982 14.333 -16.004 1.00 0.00 H new ATOM 1412 N CYS A 49 10.272 15.376 -14.882 1.00 0.00 N ATOM 1413 CA CYS A 49 10.519 16.591 -14.125 1.00 0.00 C ATOM 1414 C CYS A 49 10.505 17.773 -15.096 1.00 0.00 C ATOM 1415 O CYS A 49 11.404 17.911 -15.924 1.00 0.00 O ATOM 1416 CB CYS A 49 11.829 16.512 -13.340 1.00 0.00 C ATOM 1417 SG CYS A 49 11.974 17.951 -12.218 1.00 0.00 S ATOM 0 H CYS A 49 11.002 14.668 -14.801 1.00 0.00 H new ATOM 0 HA CYS A 49 9.734 16.725 -13.381 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.863 15.587 -12.765 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.674 16.490 -14.028 1.00 0.00 H new ATOM 0 HG CYS A 49 11.376 17.687 -11.094 1.00 0.00 H new ATOM 1422 N THR A 50 9.475 18.596 -14.963 1.00 0.00 N ATOM 1423 CA THR A 50 9.332 19.761 -15.817 1.00 0.00 C ATOM 1424 C THR A 50 10.220 20.902 -15.317 1.00 0.00 C ATOM 1425 O THR A 50 10.184 22.006 -15.859 1.00 0.00 O ATOM 1426 CB THR A 50 7.848 20.127 -15.874 1.00 0.00 C ATOM 1427 OG1 THR A 50 7.806 21.277 -16.714 1.00 0.00 O ATOM 1428 CG2 THR A 50 7.316 20.629 -14.530 1.00 0.00 C ATOM 0 H THR A 50 8.731 18.478 -14.275 1.00 0.00 H new ATOM 0 HA THR A 50 9.669 19.550 -16.832 1.00 0.00 H new ATOM 0 HB THR A 50 7.272 19.257 -16.190 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.531 21.889 -16.468 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.258 20.875 -14.626 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.441 19.852 -13.776 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.869 21.519 -14.229 1.00 0.00 H new