USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=9 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 32:sc= -1.07 USER MOD Set 1.2: A 39 CYS SG : rot -52:sc= -3.87! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -8.89! C(o=-14!,f=-14!) USER MOD Set 1.4: A 49 CYS SG : rot 86:sc= 0.0222 USER MOD Set 1.5: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 167:sc= -0.179! USER MOD Set 2.2: A 17 ASN : amide:sc= -0.139 K(o=-2.5,f=-8.7!) USER MOD Set 2.3: A 18 CYS SG : rot -65:sc= -1.85 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.51 K(o=-2.5,f=-8.3!) USER MOD Set 2.5: A 28 CYS SG : rot 74:sc= 0.163 USER MOD Single : A 5 ASN : amide:sc=-0.00563 X(o=-0.0056,f=-0.044) USER MOD Single : A 8 ASN : amide:sc= -13! C(o=-13!,f=-19!) USER MOD Single : A 9 GLN : amide:sc= -2.89! C(o=-2.9!,f=-3.8!) 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= -1.87 X(o=-1.9,f=-1.9) 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= -0.0078 X(o=-0.0078,f=0) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 6.882 -9.759 -3.345 1.00 0.00 N ATOM 714 CA ASN A 5 7.623 -8.864 -4.217 1.00 0.00 C ATOM 715 C ASN A 5 8.449 -7.897 -3.365 1.00 0.00 C ATOM 716 O ASN A 5 9.362 -7.245 -3.870 1.00 0.00 O ATOM 717 CB ASN A 5 6.677 -8.036 -5.088 1.00 0.00 C ATOM 718 CG ASN A 5 7.268 -7.816 -6.482 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.500 -8.744 -7.240 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.496 -6.540 -6.778 1.00 0.00 N ATOM 0 HA ASN A 5 8.264 -9.470 -4.857 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.716 -8.544 -5.172 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.488 -7.073 -4.613 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.888 -6.289 -7.686 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.279 -5.812 -6.097 1.00 0.00 H new ATOM 727 N PHE A 6 8.098 -7.835 -2.090 1.00 0.00 N ATOM 728 CA PHE A 6 8.795 -6.959 -1.163 1.00 0.00 C ATOM 729 C PHE A 6 10.280 -7.319 -1.080 1.00 0.00 C ATOM 730 O PHE A 6 11.089 -6.527 -0.599 1.00 0.00 O ATOM 731 CB PHE A 6 8.156 -7.162 0.212 1.00 0.00 C ATOM 732 CG PHE A 6 9.035 -6.710 1.380 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.119 -7.447 1.740 1.00 0.00 C ATOM 734 CD2 PHE A 6 8.732 -5.570 2.057 1.00 0.00 C ATOM 735 CE1 PHE A 6 10.935 -7.027 2.824 1.00 0.00 C ATOM 736 CE2 PHE A 6 9.548 -5.150 3.141 1.00 0.00 C ATOM 737 CZ PHE A 6 10.632 -5.888 3.502 1.00 0.00 C ATOM 0 H PHE A 6 7.340 -8.377 -1.676 1.00 0.00 H new ATOM 0 HA PHE A 6 8.717 -5.925 -1.499 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.213 -6.616 0.247 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.917 -8.218 0.338 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.360 -8.352 1.202 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.871 -4.984 1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.796 -7.612 3.110 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.308 -4.245 3.679 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.252 -5.569 4.327 1.00 0.00 H new ATOM 747 N ARG A 7 10.594 -8.515 -1.557 1.00 0.00 N ATOM 748 CA ARG A 7 11.967 -8.990 -1.542 1.00 0.00 C ATOM 749 C ARG A 7 12.859 -8.060 -2.367 1.00 0.00 C ATOM 750 O ARG A 7 14.084 -8.152 -2.305 1.00 0.00 O ATOM 751 CB ARG A 7 12.065 -10.410 -2.103 1.00 0.00 C ATOM 752 CG ARG A 7 11.568 -10.463 -3.550 1.00 0.00 C ATOM 753 CD ARG A 7 12.496 -11.316 -4.417 1.00 0.00 C ATOM 754 NE ARG A 7 13.537 -10.465 -5.035 1.00 0.00 N ATOM 755 CZ ARG A 7 13.280 -9.480 -5.922 1.00 0.00 C ATOM 756 NH1 ARG A 7 12.013 -9.213 -6.302 1.00 0.00 N ATOM 757 NH2 ARG A 7 14.287 -8.781 -6.412 1.00 0.00 N ATOM 0 H ARG A 7 9.921 -9.169 -1.956 1.00 0.00 H new ATOM 0 HA ARG A 7 12.304 -8.997 -0.505 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.099 -10.753 -2.057 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.476 -11.090 -1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.559 -10.875 -3.577 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.511 -9.453 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.962 -12.092 -3.810 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.920 -11.821 -5.193 1.00 0.00 H new ATOM 0 HE ARG A 7 14.509 -10.633 -4.775 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.240 -9.757 -5.919 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.828 -8.467 -6.973 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.242 -8.988 -6.120 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.110 -8.033 -7.083 1.00 0.00 H new ATOM 770 N ASN A 8 12.209 -7.185 -3.120 1.00 0.00 N ATOM 771 CA ASN A 8 12.929 -6.239 -3.957 1.00 0.00 C ATOM 772 C ASN A 8 13.879 -5.415 -3.087 1.00 0.00 C ATOM 773 O ASN A 8 14.964 -5.040 -3.529 1.00 0.00 O ATOM 774 CB ASN A 8 11.964 -5.273 -4.650 1.00 0.00 C ATOM 775 CG ASN A 8 11.072 -4.564 -3.630 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.749 -5.090 -2.577 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.692 -3.344 -3.999 1.00 0.00 N ATOM 0 H ASN A 8 11.193 -7.111 -3.168 1.00 0.00 H new ATOM 0 HA ASN A 8 13.478 -6.804 -4.710 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.529 -4.535 -5.219 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.345 -5.820 -5.362 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.094 -2.789 -3.387 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.998 -2.963 -4.894 1.00 0.00 H new ATOM 784 N GLN A 9 13.438 -5.157 -1.864 1.00 0.00 N ATOM 785 CA GLN A 9 14.236 -4.384 -0.927 1.00 0.00 C ATOM 786 C GLN A 9 15.582 -5.071 -0.685 1.00 0.00 C ATOM 787 O GLN A 9 16.484 -4.483 -0.091 1.00 0.00 O ATOM 788 CB GLN A 9 13.485 -4.171 0.388 1.00 0.00 C ATOM 789 CG GLN A 9 12.421 -3.081 0.241 1.00 0.00 C ATOM 790 CD GLN A 9 11.505 -3.039 1.466 1.00 0.00 C ATOM 791 OE1 GLN A 9 10.310 -3.268 1.387 1.00 0.00 O ATOM 792 NE2 GLN A 9 12.131 -2.734 2.599 1.00 0.00 N ATOM 0 H GLN A 9 12.538 -5.470 -1.500 1.00 0.00 H new ATOM 0 HA GLN A 9 14.423 -3.402 -1.362 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.014 -5.104 0.698 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.189 -3.894 1.172 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.903 -2.112 0.110 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.828 -3.265 -0.655 1.00 0.00 H new ATOM 0 HE21 GLN A 9 13.135 -2.554 2.594 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.607 -2.680 3.473 1.00 0.00 H new ATOM 801 N ARG A 10 15.674 -6.306 -1.156 1.00 0.00 N ATOM 802 CA ARG A 10 16.893 -7.079 -0.997 1.00 0.00 C ATOM 803 C ARG A 10 18.087 -6.308 -1.563 1.00 0.00 C ATOM 804 O ARG A 10 19.236 -6.611 -1.242 1.00 0.00 O ATOM 805 CB ARG A 10 16.785 -8.431 -1.706 1.00 0.00 C ATOM 806 CG ARG A 10 16.784 -8.255 -3.226 1.00 0.00 C ATOM 807 CD ARG A 10 17.811 -9.179 -3.885 1.00 0.00 C ATOM 808 NE ARG A 10 18.558 -8.442 -4.929 1.00 0.00 N ATOM 809 CZ ARG A 10 19.678 -7.726 -4.695 1.00 0.00 C ATOM 810 NH1 ARG A 10 20.191 -7.643 -3.448 1.00 0.00 N ATOM 811 NH2 ARG A 10 20.264 -7.108 -5.702 1.00 0.00 N ATOM 0 H ARG A 10 14.923 -6.790 -1.648 1.00 0.00 H new ATOM 0 HA ARG A 10 17.039 -7.252 0.069 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.619 -9.068 -1.411 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.871 -8.937 -1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.791 -8.470 -3.620 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.009 -7.218 -3.476 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.502 -9.563 -3.134 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.308 -10.040 -4.325 1.00 0.00 H new ATOM 0 HE ARG A 10 18.204 -8.477 -5.885 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.732 -8.124 -2.674 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.038 -7.100 -3.280 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.870 -7.175 -6.640 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.111 -6.563 -5.542 1.00 0.00 H new ATOM 824 N LYS A 11 17.776 -5.326 -2.397 1.00 0.00 N ATOM 825 CA LYS A 11 18.808 -4.509 -3.012 1.00 0.00 C ATOM 826 C LYS A 11 18.803 -3.120 -2.371 1.00 0.00 C ATOM 827 O LYS A 11 19.570 -2.857 -1.445 1.00 0.00 O ATOM 828 CB LYS A 11 18.640 -4.486 -4.532 1.00 0.00 C ATOM 829 CG LYS A 11 19.570 -3.454 -5.171 1.00 0.00 C ATOM 830 CD LYS A 11 20.028 -3.911 -6.557 1.00 0.00 C ATOM 831 CE LYS A 11 18.918 -3.717 -7.593 1.00 0.00 C ATOM 832 NZ LYS A 11 18.920 -2.326 -8.099 1.00 0.00 N ATOM 0 H LYS A 11 16.823 -5.078 -2.661 1.00 0.00 H new ATOM 0 HA LYS A 11 19.793 -4.940 -2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.853 -5.474 -4.940 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.605 -4.253 -4.784 1.00 0.00 H new ATOM 0 HG2 LYS A 11 19.055 -2.497 -5.252 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.438 -3.296 -4.531 1.00 0.00 H new ATOM 0 HD2 LYS A 11 20.912 -3.348 -6.856 1.00 0.00 H new ATOM 0 HD3 LYS A 11 20.317 -4.961 -6.521 1.00 0.00 H new ATOM 0 HE2 LYS A 11 19.059 -4.412 -8.421 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.951 -3.946 -7.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 18.161 -2.211 -8.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.763 -1.669 -7.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 19.837 -2.120 -8.544 1.00 0.00 H new ATOM 845 N THR A 12 17.930 -2.269 -2.887 1.00 0.00 N ATOM 846 CA THR A 12 17.815 -0.912 -2.377 1.00 0.00 C ATOM 847 C THR A 12 16.737 -0.144 -3.143 1.00 0.00 C ATOM 848 O THR A 12 16.951 0.999 -3.545 1.00 0.00 O ATOM 849 CB THR A 12 19.196 -0.260 -2.453 1.00 0.00 C ATOM 850 OG1 THR A 12 19.163 0.742 -1.440 1.00 0.00 O ATOM 851 CG2 THR A 12 19.402 0.528 -3.749 1.00 0.00 C ATOM 0 H THR A 12 17.295 -2.492 -3.653 1.00 0.00 H new ATOM 0 HA THR A 12 17.494 -0.907 -1.335 1.00 0.00 H new ATOM 0 HB THR A 12 19.965 -1.028 -2.369 1.00 0.00 H new ATOM 0 HG1 THR A 12 20.022 1.214 -1.419 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.398 0.970 -3.751 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.300 -0.142 -4.602 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.654 1.318 -3.817 1.00 0.00 H new ATOM 859 N VAL A 13 15.601 -0.802 -3.322 1.00 0.00 N ATOM 860 CA VAL A 13 14.489 -0.195 -4.033 1.00 0.00 C ATOM 861 C VAL A 13 14.340 1.262 -3.591 1.00 0.00 C ATOM 862 O VAL A 13 14.740 1.623 -2.484 1.00 0.00 O ATOM 863 CB VAL A 13 13.217 -1.018 -3.815 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.289 -2.349 -4.565 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.958 -1.242 -2.324 1.00 0.00 C ATOM 0 H VAL A 13 15.427 -1.750 -2.987 1.00 0.00 H new ATOM 0 HA VAL A 13 14.679 -0.191 -5.106 1.00 0.00 H new ATOM 0 HB VAL A 13 12.378 -0.451 -4.219 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.373 -2.914 -4.393 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.403 -2.160 -5.632 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.142 -2.924 -4.205 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.049 -1.829 -2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.800 -1.777 -1.885 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.841 -0.279 -1.826 1.00 0.00 H new ATOM 875 N LYS A 14 13.766 2.061 -4.478 1.00 0.00 N ATOM 876 CA LYS A 14 13.561 3.471 -4.193 1.00 0.00 C ATOM 877 C LYS A 14 12.075 3.722 -3.928 1.00 0.00 C ATOM 878 O LYS A 14 11.216 3.097 -4.547 1.00 0.00 O ATOM 879 CB LYS A 14 14.139 4.334 -5.316 1.00 0.00 C ATOM 880 CG LYS A 14 13.144 4.470 -6.471 1.00 0.00 C ATOM 881 CD LYS A 14 13.868 4.484 -7.819 1.00 0.00 C ATOM 882 CE LYS A 14 13.866 5.888 -8.428 1.00 0.00 C ATOM 883 NZ LYS A 14 15.250 6.357 -8.653 1.00 0.00 N ATOM 0 H LYS A 14 13.436 1.759 -5.395 1.00 0.00 H new ATOM 0 HA LYS A 14 14.100 3.760 -3.291 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.389 5.322 -4.928 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.066 3.890 -5.680 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.434 3.643 -6.444 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.568 5.388 -6.354 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.895 4.142 -7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.384 3.786 -8.503 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.320 5.881 -9.372 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.345 6.578 -7.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.230 7.311 -9.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.759 6.383 -7.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.735 5.707 -9.304 1.00 0.00 H new ATOM 896 N CYS A 15 11.819 4.638 -3.005 1.00 0.00 N ATOM 897 CA CYS A 15 10.452 4.979 -2.650 1.00 0.00 C ATOM 898 C CYS A 15 9.941 6.018 -3.650 1.00 0.00 C ATOM 899 O CYS A 15 10.402 7.159 -3.656 1.00 0.00 O ATOM 900 CB CYS A 15 10.350 5.478 -1.206 1.00 0.00 C ATOM 901 SG CYS A 15 8.598 5.771 -0.767 1.00 0.00 S ATOM 0 H CYS A 15 12.535 5.154 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 15 9.827 4.088 -2.702 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.786 4.745 -0.528 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.921 6.399 -1.090 1.00 0.00 H new ATOM 0 HG CYS A 15 8.492 5.916 0.521 1.00 0.00 H new ATOM 906 N PHE A 16 8.993 5.587 -4.470 1.00 0.00 N ATOM 907 CA PHE A 16 8.415 6.466 -5.471 1.00 0.00 C ATOM 908 C PHE A 16 7.408 7.429 -4.840 1.00 0.00 C ATOM 909 O PHE A 16 6.723 8.168 -5.547 1.00 0.00 O ATOM 910 CB PHE A 16 7.687 5.575 -6.481 1.00 0.00 C ATOM 911 CG PHE A 16 8.615 4.868 -7.470 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.631 5.555 -8.059 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.425 3.553 -7.760 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.493 4.897 -8.977 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.288 2.896 -8.678 1.00 0.00 C ATOM 916 CZ PHE A 16 10.303 3.582 -9.267 1.00 0.00 C ATOM 0 H PHE A 16 8.611 4.641 -4.461 1.00 0.00 H new ATOM 0 HA PHE A 16 9.198 7.060 -5.942 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.111 4.825 -5.939 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.974 6.183 -7.038 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.782 6.599 -7.829 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.618 3.008 -7.293 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.300 5.442 -9.445 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.137 1.852 -8.908 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.958 3.083 -9.965 1.00 0.00 H new ATOM 926 N ASN A 17 7.350 7.390 -3.517 1.00 0.00 N ATOM 927 CA ASN A 17 6.437 8.250 -2.783 1.00 0.00 C ATOM 928 C ASN A 17 7.202 9.468 -2.260 1.00 0.00 C ATOM 929 O ASN A 17 6.812 10.607 -2.514 1.00 0.00 O ATOM 930 CB ASN A 17 5.837 7.518 -1.581 1.00 0.00 C ATOM 931 CG ASN A 17 4.494 8.132 -1.181 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.771 8.691 -1.989 1.00 0.00 O ATOM 933 ND2 ASN A 17 4.202 7.998 0.110 1.00 0.00 N ATOM 0 H ASN A 17 7.920 6.777 -2.934 1.00 0.00 H new ATOM 0 HA ASN A 17 5.637 8.548 -3.460 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.702 6.464 -1.823 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.528 7.566 -0.739 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.328 8.375 0.477 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.852 7.518 0.733 1.00 0.00 H new ATOM 940 N CYS A 18 8.277 9.187 -1.538 1.00 0.00 N ATOM 941 CA CYS A 18 9.099 10.245 -0.977 1.00 0.00 C ATOM 942 C CYS A 18 10.311 10.447 -1.889 1.00 0.00 C ATOM 943 O CYS A 18 10.672 11.580 -2.207 1.00 0.00 O ATOM 944 CB CYS A 18 9.513 9.937 0.463 1.00 0.00 C ATOM 945 SG CYS A 18 10.439 8.360 0.523 1.00 0.00 S ATOM 0 H CYS A 18 8.598 8.242 -1.329 1.00 0.00 H new ATOM 0 HA CYS A 18 8.523 11.169 -0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.130 10.746 0.854 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.630 9.874 1.099 1.00 0.00 H new ATOM 0 HG CYS A 18 9.652 7.381 0.187 1.00 0.00 H new ATOM 950 N GLY A 19 10.905 9.331 -2.285 1.00 0.00 N ATOM 951 CA GLY A 19 12.070 9.371 -3.154 1.00 0.00 C ATOM 952 C GLY A 19 13.335 8.967 -2.394 1.00 0.00 C ATOM 953 O GLY A 19 14.429 9.426 -2.716 1.00 0.00 O ATOM 0 H GLY A 19 10.602 8.394 -2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.920 8.701 -4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.191 10.375 -3.560 1.00 0.00 H new ATOM 957 N LYS A 20 13.143 8.111 -1.401 1.00 0.00 N ATOM 958 CA LYS A 20 14.255 7.640 -0.593 1.00 0.00 C ATOM 959 C LYS A 20 14.494 6.156 -0.879 1.00 0.00 C ATOM 960 O LYS A 20 13.544 5.393 -1.054 1.00 0.00 O ATOM 961 CB LYS A 20 14.013 7.952 0.886 1.00 0.00 C ATOM 962 CG LYS A 20 14.971 9.037 1.380 1.00 0.00 C ATOM 963 CD LYS A 20 14.384 9.781 2.580 1.00 0.00 C ATOM 964 CE LYS A 20 15.427 10.697 3.223 1.00 0.00 C ATOM 965 NZ LYS A 20 15.008 11.083 4.589 1.00 0.00 N ATOM 0 H LYS A 20 12.234 7.731 -1.138 1.00 0.00 H new ATOM 0 HA LYS A 20 15.171 8.168 -0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.983 8.279 1.029 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.146 7.047 1.479 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.924 8.587 1.657 1.00 0.00 H new ATOM 0 HG3 LYS A 20 15.174 9.742 0.574 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.524 10.371 2.261 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.023 9.063 3.316 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.391 10.189 3.262 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.562 11.590 2.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.728 11.705 5.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.099 11.586 4.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.903 10.230 5.174 1.00 0.00 H new ATOM 978 N GLU A 21 15.767 5.790 -0.914 1.00 0.00 N ATOM 979 CA GLU A 21 16.142 4.411 -1.175 1.00 0.00 C ATOM 980 C GLU A 21 16.158 3.610 0.128 1.00 0.00 C ATOM 981 O GLU A 21 16.615 4.103 1.159 1.00 0.00 O ATOM 982 CB GLU A 21 17.496 4.336 -1.882 1.00 0.00 C ATOM 983 CG GLU A 21 17.319 4.197 -3.396 1.00 0.00 C ATOM 984 CD GLU A 21 18.393 4.983 -4.148 1.00 0.00 C ATOM 985 OE1 GLU A 21 18.248 6.198 -4.346 1.00 0.00 O ATOM 986 OE2 GLU A 21 19.410 4.287 -4.531 1.00 0.00 O ATOM 0 H GLU A 21 16.552 6.425 -0.766 1.00 0.00 H new ATOM 0 HA GLU A 21 15.398 3.972 -1.839 1.00 0.00 H new ATOM 0 HB2 GLU A 21 18.075 5.232 -1.661 1.00 0.00 H new ATOM 0 HB3 GLU A 21 18.063 3.487 -1.499 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.370 3.145 -3.677 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.331 4.556 -3.685 1.00 0.00 H new ATOM 994 N GLY A 22 15.654 2.388 0.041 1.00 0.00 N ATOM 995 CA GLY A 22 15.606 1.514 1.201 1.00 0.00 C ATOM 996 C GLY A 22 14.209 0.915 1.379 1.00 0.00 C ATOM 997 O GLY A 22 14.065 -0.193 1.891 1.00 0.00 O ATOM 0 H GLY A 22 15.275 1.982 -0.815 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.337 0.713 1.088 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.882 2.074 2.094 1.00 0.00 H new ATOM 1001 N HIS A 23 13.215 1.677 0.945 1.00 0.00 N ATOM 1002 CA HIS A 23 11.834 1.236 1.049 1.00 0.00 C ATOM 1003 C HIS A 23 11.042 1.739 -0.158 1.00 0.00 C ATOM 1004 O HIS A 23 11.442 2.703 -0.810 1.00 0.00 O ATOM 1005 CB HIS A 23 11.224 1.672 2.382 1.00 0.00 C ATOM 1006 CG HIS A 23 10.814 3.125 2.424 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.645 4.125 2.900 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.655 3.736 2.045 1.00 0.00 C ATOM 1009 CE1 HIS A 23 11.004 5.281 2.807 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.771 5.038 2.277 1.00 0.00 N ATOM 0 H HIS A 23 13.339 2.596 0.521 1.00 0.00 H new ATOM 0 HA HIS A 23 11.795 0.147 1.037 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.352 1.053 2.590 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.945 1.485 3.178 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.590 3.994 3.261 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.789 3.244 1.627 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.390 6.246 3.100 1.00 0.00 H new ATOM 1018 N ILE A 24 9.932 1.066 -0.421 1.00 0.00 N ATOM 1019 CA ILE A 24 9.080 1.432 -1.539 1.00 0.00 C ATOM 1020 C ILE A 24 7.808 2.096 -1.008 1.00 0.00 C ATOM 1021 O ILE A 24 7.474 1.956 0.167 1.00 0.00 O ATOM 1022 CB ILE A 24 8.814 0.219 -2.431 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.822 -0.742 -1.770 1.00 0.00 C ATOM 1024 CG2 ILE A 24 10.121 -0.479 -2.811 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.264 -1.738 -2.787 1.00 0.00 C ATOM 0 H ILE A 24 9.603 0.268 0.122 1.00 0.00 H new ATOM 0 HA ILE A 24 9.580 2.162 -2.176 1.00 0.00 H new ATOM 0 HB ILE A 24 8.355 0.569 -3.356 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.316 -1.281 -0.961 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.004 -0.176 -1.323 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.904 -1.338 -3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.762 0.218 -3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.630 -0.815 -1.908 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.562 -2.409 -2.292 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.750 -1.197 -3.582 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.082 -2.319 -3.214 1.00 0.00 H new ATOM 1037 N ALA A 25 7.131 2.805 -1.901 1.00 0.00 N ATOM 1038 CA ALA A 25 5.903 3.490 -1.537 1.00 0.00 C ATOM 1039 C ALA A 25 4.989 2.524 -0.781 1.00 0.00 C ATOM 1040 O ALA A 25 4.281 2.926 0.141 1.00 0.00 O ATOM 1041 CB ALA A 25 5.241 4.055 -2.795 1.00 0.00 C ATOM 0 H ALA A 25 7.410 2.919 -2.875 1.00 0.00 H new ATOM 0 HA ALA A 25 6.114 4.330 -0.875 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.319 4.569 -2.522 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.919 4.758 -3.278 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.012 3.241 -3.483 1.00 0.00 H new ATOM 1047 N LYS A 26 5.034 1.268 -1.200 1.00 0.00 N ATOM 1048 CA LYS A 26 4.219 0.240 -0.574 1.00 0.00 C ATOM 1049 C LYS A 26 4.580 0.141 0.909 1.00 0.00 C ATOM 1050 O LYS A 26 3.698 0.094 1.765 1.00 0.00 O ATOM 1051 CB LYS A 26 4.351 -1.084 -1.329 1.00 0.00 C ATOM 1052 CG LYS A 26 3.874 -0.940 -2.776 1.00 0.00 C ATOM 1053 CD LYS A 26 2.436 -1.437 -2.930 1.00 0.00 C ATOM 1054 CE LYS A 26 2.352 -2.559 -3.968 1.00 0.00 C ATOM 1055 NZ LYS A 26 1.226 -2.321 -4.898 1.00 0.00 N ATOM 0 H LYS A 26 5.622 0.939 -1.965 1.00 0.00 H new ATOM 0 HA LYS A 26 3.163 0.507 -0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.390 -1.412 -1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.767 -1.854 -0.825 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.936 0.105 -3.081 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.531 -1.505 -3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.067 -1.797 -1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.792 -0.610 -3.230 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.286 -2.617 -4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.221 -3.518 -3.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.183 -3.091 -5.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.335 -2.289 -4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.368 -1.416 -5.390 1.00 0.00 H new ATOM 1068 N ASN A 27 5.880 0.114 1.168 1.00 0.00 N ATOM 1069 CA ASN A 27 6.369 0.021 2.533 1.00 0.00 C ATOM 1070 C ASN A 27 6.679 1.425 3.055 1.00 0.00 C ATOM 1071 O ASN A 27 7.370 1.580 4.061 1.00 0.00 O ATOM 1072 CB ASN A 27 7.656 -0.802 2.601 1.00 0.00 C ATOM 1073 CG ASN A 27 7.374 -2.284 2.343 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.442 -3.120 3.228 1.00 0.00 O ATOM 1075 ND2 ASN A 27 7.054 -2.561 1.082 1.00 0.00 N ATOM 0 H ASN A 27 6.609 0.155 0.456 1.00 0.00 H new ATOM 0 HA ASN A 27 5.599 -0.462 3.135 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.369 -0.430 1.865 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.118 -0.681 3.581 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.848 -3.521 0.807 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.015 -1.813 0.390 1.00 0.00 H new ATOM 1082 N CYS A 28 6.152 2.415 2.347 1.00 0.00 N ATOM 1083 CA CYS A 28 6.363 3.802 2.727 1.00 0.00 C ATOM 1084 C CYS A 28 5.276 4.197 3.729 1.00 0.00 C ATOM 1085 O CYS A 28 4.109 3.850 3.552 1.00 0.00 O ATOM 1086 CB CYS A 28 6.379 4.726 1.509 1.00 0.00 C ATOM 1087 SG CYS A 28 6.761 6.438 2.026 1.00 0.00 S ATOM 0 H CYS A 28 5.580 2.284 1.513 1.00 0.00 H new ATOM 0 HA CYS A 28 7.342 3.908 3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.122 4.380 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.412 4.696 1.007 1.00 0.00 H new ATOM 0 HG CYS A 28 8.022 6.529 2.330 1.00 0.00 H new ATOM 1092 N ARG A 29 5.697 4.916 4.759 1.00 0.00 N ATOM 1093 CA ARG A 29 4.773 5.362 5.787 1.00 0.00 C ATOM 1094 C ARG A 29 3.948 6.547 5.282 1.00 0.00 C ATOM 1095 O ARG A 29 2.788 6.706 5.659 1.00 0.00 O ATOM 1096 CB ARG A 29 5.521 5.774 7.057 1.00 0.00 C ATOM 1097 CG ARG A 29 5.104 4.904 8.245 1.00 0.00 C ATOM 1098 CD ARG A 29 6.326 4.430 9.034 1.00 0.00 C ATOM 1099 NE ARG A 29 5.994 3.208 9.799 1.00 0.00 N ATOM 1100 CZ ARG A 29 6.623 2.828 10.931 1.00 0.00 C ATOM 1101 NH1 ARG A 29 7.626 3.575 11.440 1.00 0.00 N ATOM 1102 NH2 ARG A 29 6.243 1.717 11.532 1.00 0.00 N ATOM 0 H ARG A 29 6.666 5.201 4.903 1.00 0.00 H new ATOM 0 HA ARG A 29 4.111 4.529 6.022 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.595 5.685 6.896 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.318 6.822 7.280 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.441 5.470 8.900 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.540 4.042 7.889 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.153 4.229 8.353 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.657 5.215 9.714 1.00 0.00 H new ATOM 0 HE ARG A 29 5.242 2.615 9.449 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.913 4.433 10.969 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.097 3.282 12.296 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.484 1.159 11.140 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.708 1.416 12.388 1.00 0.00 H new ATOM 1115 N ALA A 30 4.579 7.350 4.438 1.00 0.00 N ATOM 1116 CA ALA A 30 3.917 8.516 3.878 1.00 0.00 C ATOM 1117 C ALA A 30 2.662 8.072 3.125 1.00 0.00 C ATOM 1118 O ALA A 30 2.564 6.923 2.698 1.00 0.00 O ATOM 1119 CB ALA A 30 4.896 9.277 2.981 1.00 0.00 C ATOM 0 H ALA A 30 5.542 7.216 4.128 1.00 0.00 H new ATOM 0 HA ALA A 30 3.603 9.196 4.670 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.400 10.152 2.561 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.756 9.596 3.570 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.230 8.626 2.173 1.00 0.00 H new ATOM 1125 N PRO A 31 1.708 9.031 2.981 1.00 0.00 N ATOM 1126 CA PRO A 31 0.463 8.751 2.288 1.00 0.00 C ATOM 1127 C PRO A 31 0.680 8.691 0.774 1.00 0.00 C ATOM 1128 O PRO A 31 1.575 9.348 0.246 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.481 9.864 2.709 1.00 0.00 C ATOM 1130 CG PRO A 31 0.400 10.978 3.250 1.00 0.00 C ATOM 1131 CD PRO A 31 1.790 10.403 3.475 1.00 0.00 C ATOM 0 HA PRO A 31 0.048 7.777 2.546 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.075 10.212 1.864 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.181 9.516 3.469 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.440 11.810 2.546 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.007 11.369 4.182 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.547 10.973 2.936 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.063 10.428 4.530 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.155 7.898 0.120 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.067 7.745 -1.322 1.00 0.00 C ATOM 1141 C ARG A 32 -0.193 9.106 -2.010 1.00 0.00 C ATOM 1142 O ARG A 32 -1.292 9.647 -2.123 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.161 6.813 -1.845 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.136 5.471 -1.111 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.303 4.442 -1.878 1.00 0.00 C ATOM 1146 NE ARG A 32 1.133 4.793 -1.799 1.00 0.00 N ATOM 1147 CZ ARG A 32 1.860 4.755 -0.663 1.00 0.00 C ATOM 1148 NH1 ARG A 32 1.292 4.380 0.502 1.00 0.00 N ATOM 1149 NH2 ARG A 32 3.137 5.091 -0.708 1.00 0.00 N ATOM 0 H ARG A 32 -0.896 7.354 0.562 1.00 0.00 H new ATOM 0 HA ARG A 32 0.905 7.308 -1.550 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.136 7.283 -1.717 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.024 6.649 -2.914 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.723 5.607 -0.112 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.154 5.101 -0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.466 3.447 -1.463 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.621 4.408 -2.920 1.00 0.00 H new ATOM 0 HE ARG A 32 1.602 5.082 -2.657 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.305 4.122 0.529 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.849 4.354 1.356 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.559 5.374 -1.592 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.701 5.068 0.142 1.00 0.00 H new ATOM 1162 N LYS A 33 0.946 9.618 -2.450 1.00 0.00 N ATOM 1163 CA LYS A 33 0.976 10.906 -3.123 1.00 0.00 C ATOM 1164 C LYS A 33 1.857 10.804 -4.370 1.00 0.00 C ATOM 1165 O LYS A 33 2.340 9.724 -4.706 1.00 0.00 O ATOM 1166 CB LYS A 33 1.407 12.008 -2.153 1.00 0.00 C ATOM 1167 CG LYS A 33 0.196 12.618 -1.443 1.00 0.00 C ATOM 1168 CD LYS A 33 0.608 13.271 -0.122 1.00 0.00 C ATOM 1169 CE LYS A 33 -0.154 14.578 0.103 1.00 0.00 C ATOM 1170 NZ LYS A 33 0.735 15.740 -0.120 1.00 0.00 N ATOM 0 H LYS A 33 1.855 9.165 -2.354 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.023 11.184 -3.460 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.097 11.599 -1.415 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.945 12.785 -2.696 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.273 13.360 -2.089 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.548 11.844 -1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.414 12.586 0.703 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.680 13.467 -0.128 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.007 14.630 -0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.550 14.605 1.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.203 16.620 0.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.535 15.697 0.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.093 15.721 -1.096 1.00 0.00 H new ATOM 1183 N LYS A 34 2.041 11.944 -5.020 1.00 0.00 N ATOM 1184 CA LYS A 34 2.856 11.996 -6.223 1.00 0.00 C ATOM 1185 C LYS A 34 3.633 13.314 -6.248 1.00 0.00 C ATOM 1186 O LYS A 34 3.599 14.040 -7.240 1.00 0.00 O ATOM 1187 CB LYS A 34 1.993 11.767 -7.465 1.00 0.00 C ATOM 1188 CG LYS A 34 2.850 11.328 -8.653 1.00 0.00 C ATOM 1189 CD LYS A 34 2.118 10.286 -9.502 1.00 0.00 C ATOM 1190 CE LYS A 34 1.883 10.802 -10.922 1.00 0.00 C ATOM 1191 NZ LYS A 34 0.457 11.148 -11.119 1.00 0.00 N ATOM 0 H LYS A 34 1.640 12.838 -4.737 1.00 0.00 H new ATOM 0 HA LYS A 34 3.591 11.191 -6.222 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.240 11.007 -7.254 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.459 12.684 -7.716 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.097 12.194 -9.267 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.791 10.913 -8.293 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.702 9.366 -9.538 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.163 10.040 -9.038 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.504 11.679 -11.104 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.182 10.043 -11.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.315 11.497 -12.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.130 10.303 -10.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.182 11.888 -10.441 1.00 0.00 H new ATOM 1204 N GLY A 35 4.318 13.582 -5.145 1.00 0.00 N ATOM 1205 CA GLY A 35 5.104 14.798 -5.029 1.00 0.00 C ATOM 1206 C GLY A 35 6.515 14.595 -5.583 1.00 0.00 C ATOM 1207 O GLY A 35 7.250 13.726 -5.115 1.00 0.00 O ATOM 0 H GLY A 35 4.344 12.977 -4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.611 15.607 -5.568 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.160 15.100 -3.983 1.00 0.00 H new ATOM 1211 N CYS A 36 6.852 15.410 -6.571 1.00 0.00 N ATOM 1212 CA CYS A 36 8.162 15.331 -7.194 1.00 0.00 C ATOM 1213 C CYS A 36 9.222 15.554 -6.113 1.00 0.00 C ATOM 1214 O CYS A 36 9.244 16.600 -5.466 1.00 0.00 O ATOM 1215 CB CYS A 36 8.303 16.329 -8.345 1.00 0.00 C ATOM 1216 SG CYS A 36 10.041 16.382 -8.917 1.00 0.00 S ATOM 0 H CYS A 36 6.240 16.129 -6.956 1.00 0.00 H new ATOM 0 HA CYS A 36 8.297 14.344 -7.637 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.649 16.042 -9.168 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.988 17.320 -8.019 1.00 0.00 H new ATOM 0 HG CYS A 36 10.584 15.211 -8.763 1.00 0.00 H new ATOM 1221 N TRP A 37 10.075 14.553 -5.950 1.00 0.00 N ATOM 1222 CA TRP A 37 11.134 14.627 -4.958 1.00 0.00 C ATOM 1223 C TRP A 37 12.318 15.367 -5.585 1.00 0.00 C ATOM 1224 O TRP A 37 13.473 15.015 -5.345 1.00 0.00 O ATOM 1225 CB TRP A 37 11.504 13.233 -4.446 1.00 0.00 C ATOM 1226 CG TRP A 37 10.564 12.124 -4.925 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.311 11.874 -4.521 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.855 11.120 -5.920 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.775 10.787 -5.181 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.744 10.314 -6.059 1.00 0.00 C ATOM 1231 CE3 TRP A 37 12.018 10.901 -6.678 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.686 9.234 -6.947 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.946 9.817 -7.562 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.834 8.995 -7.713 1.00 0.00 C ATOM 0 H TRP A 37 10.054 13.687 -6.488 1.00 0.00 H new ATOM 0 HA TRP A 37 10.802 15.181 -4.080 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.519 12.998 -4.765 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.508 13.247 -3.356 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.787 12.450 -3.773 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.840 10.401 -5.049 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.898 11.520 -6.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.804 8.618 -7.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.814 9.605 -8.168 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.856 8.177 -8.417 1.00 0.00 H new ATOM 1245 N LYS A 38 11.990 16.378 -6.375 1.00 0.00 N ATOM 1246 CA LYS A 38 13.012 17.171 -7.039 1.00 0.00 C ATOM 1247 C LYS A 38 12.700 18.657 -6.850 1.00 0.00 C ATOM 1248 O LYS A 38 13.571 19.432 -6.455 1.00 0.00 O ATOM 1249 CB LYS A 38 13.147 16.753 -8.504 1.00 0.00 C ATOM 1250 CG LYS A 38 14.614 16.526 -8.875 1.00 0.00 C ATOM 1251 CD LYS A 38 15.173 15.287 -8.172 1.00 0.00 C ATOM 1252 CE LYS A 38 16.575 14.950 -8.685 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.536 14.885 -7.562 1.00 0.00 N ATOM 0 H LYS A 38 11.032 16.667 -6.571 1.00 0.00 H new ATOM 0 HA LYS A 38 13.988 16.989 -6.589 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.578 15.840 -8.680 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.720 17.523 -9.147 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.706 16.408 -9.955 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.202 17.401 -8.599 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.207 15.460 -7.096 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.508 14.439 -8.338 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.556 13.996 -9.211 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.897 15.704 -9.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.482 14.655 -7.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.566 15.805 -7.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.236 14.149 -6.891 1.00 0.00 H new ATOM 1266 N CYS A 39 11.457 19.010 -7.139 1.00 0.00 N ATOM 1267 CA CYS A 39 11.020 20.390 -7.007 1.00 0.00 C ATOM 1268 C CYS A 39 10.058 20.476 -5.820 1.00 0.00 C ATOM 1269 O CYS A 39 9.989 21.502 -5.146 1.00 0.00 O ATOM 1270 CB CYS A 39 10.383 20.908 -8.297 1.00 0.00 C ATOM 1271 SG CYS A 39 9.070 19.761 -8.852 1.00 0.00 S ATOM 0 H CYS A 39 10.738 18.364 -7.464 1.00 0.00 H new ATOM 0 HA CYS A 39 11.882 21.032 -6.823 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.964 21.901 -8.132 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.142 21.007 -9.073 1.00 0.00 H new ATOM 0 HG CYS A 39 9.544 18.551 -8.903 1.00 0.00 H new ATOM 1276 N GLY A 40 9.338 19.385 -5.602 1.00 0.00 N ATOM 1277 CA GLY A 40 8.382 19.325 -4.509 1.00 0.00 C ATOM 1278 C GLY A 40 6.971 19.659 -4.997 1.00 0.00 C ATOM 1279 O GLY A 40 6.112 20.044 -4.204 1.00 0.00 O ATOM 0 H GLY A 40 9.398 18.536 -6.164 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.392 18.329 -4.067 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.675 20.024 -3.726 1.00 0.00 H new ATOM 1283 N LYS A 41 6.775 19.499 -6.297 1.00 0.00 N ATOM 1284 CA LYS A 41 5.482 19.778 -6.899 1.00 0.00 C ATOM 1285 C LYS A 41 4.688 18.476 -7.019 1.00 0.00 C ATOM 1286 O LYS A 41 5.175 17.498 -7.582 1.00 0.00 O ATOM 1287 CB LYS A 41 5.658 20.516 -8.227 1.00 0.00 C ATOM 1288 CG LYS A 41 4.864 21.825 -8.238 1.00 0.00 C ATOM 1289 CD LYS A 41 5.106 22.602 -9.532 1.00 0.00 C ATOM 1290 CE LYS A 41 3.795 23.158 -10.092 1.00 0.00 C ATOM 1291 NZ LYS A 41 4.064 24.223 -11.083 1.00 0.00 N ATOM 0 H LYS A 41 7.490 19.180 -6.951 1.00 0.00 H new ATOM 0 HA LYS A 41 4.902 20.447 -6.263 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.715 20.726 -8.393 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.327 19.879 -9.047 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.801 21.610 -8.132 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.152 22.437 -7.383 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.801 23.420 -9.344 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.573 21.950 -10.270 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.223 22.356 -10.558 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.185 23.554 -9.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.163 24.589 -11.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.591 24.996 -10.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.627 23.834 -11.866 1.00 0.00 H new ATOM 1304 N GLU A 42 3.478 18.507 -6.481 1.00 0.00 N ATOM 1305 CA GLU A 42 2.611 17.341 -6.521 1.00 0.00 C ATOM 1306 C GLU A 42 1.823 17.311 -7.832 1.00 0.00 C ATOM 1307 O GLU A 42 1.117 18.264 -8.158 1.00 0.00 O ATOM 1308 CB GLU A 42 1.671 17.315 -5.315 1.00 0.00 C ATOM 1309 CG GLU A 42 0.696 18.492 -5.355 1.00 0.00 C ATOM 1310 CD GLU A 42 -0.198 18.507 -4.112 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -1.314 17.969 -4.145 1.00 0.00 O ATOM 1312 OE2 GLU A 42 0.307 19.105 -3.086 1.00 0.00 O ATOM 0 H GLU A 42 3.077 19.321 -6.015 1.00 0.00 H new ATOM 0 HA GLU A 42 3.233 16.447 -6.473 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.115 16.378 -5.303 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.254 17.352 -4.394 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.252 19.427 -5.419 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.078 18.427 -6.251 1.00 0.00 H new ATOM 1320 N GLY A 43 1.970 16.206 -8.549 1.00 0.00 N ATOM 1321 CA GLY A 43 1.280 16.038 -9.816 1.00 0.00 C ATOM 1322 C GLY A 43 2.193 15.384 -10.855 1.00 0.00 C ATOM 1323 O GLY A 43 1.793 14.436 -11.530 1.00 0.00 O ATOM 0 H GLY A 43 2.557 15.418 -8.276 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.390 15.425 -9.671 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.943 17.008 -10.182 1.00 0.00 H new ATOM 1327 N HIS A 44 3.402 15.918 -10.953 1.00 0.00 N ATOM 1328 CA HIS A 44 4.375 15.399 -11.899 1.00 0.00 C ATOM 1329 C HIS A 44 5.408 14.549 -11.157 1.00 0.00 C ATOM 1330 O HIS A 44 5.357 14.431 -9.933 1.00 0.00 O ATOM 1331 CB HIS A 44 5.010 16.534 -12.704 1.00 0.00 C ATOM 1332 CG HIS A 44 6.037 17.331 -11.938 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.747 18.541 -11.331 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.354 17.079 -11.686 1.00 0.00 C ATOM 1335 CE1 HIS A 44 6.848 18.988 -10.743 1.00 0.00 C ATOM 1336 NE2 HIS A 44 7.843 18.081 -10.964 1.00 0.00 N ATOM 0 H HIS A 44 3.730 16.705 -10.393 1.00 0.00 H new ATOM 0 HA HIS A 44 3.876 14.754 -12.622 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.480 16.115 -13.594 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.224 17.207 -13.046 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.906 16.212 -12.017 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.941 19.909 -10.186 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.804 18.159 -10.630 1.00 0.00 H new ATOM 1344 N GLN A 45 6.322 13.979 -11.928 1.00 0.00 N ATOM 1345 CA GLN A 45 7.366 13.143 -11.359 1.00 0.00 C ATOM 1346 C GLN A 45 8.744 13.628 -11.817 1.00 0.00 C ATOM 1347 O GLN A 45 8.852 14.355 -12.804 1.00 0.00 O ATOM 1348 CB GLN A 45 7.153 11.673 -11.726 1.00 0.00 C ATOM 1349 CG GLN A 45 7.352 11.448 -13.226 1.00 0.00 C ATOM 1350 CD GLN A 45 6.217 10.604 -13.810 1.00 0.00 C ATOM 1351 OE1 GLN A 45 5.092 11.051 -13.960 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.574 9.364 -14.129 1.00 0.00 N ATOM 0 H GLN A 45 6.362 14.079 -12.942 1.00 0.00 H new ATOM 0 HA GLN A 45 7.316 13.223 -10.273 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.850 11.050 -11.166 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.148 11.365 -11.439 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.396 12.409 -13.739 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.306 10.950 -13.399 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.534 9.055 -13.977 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.888 8.722 -14.526 1.00 0.00 H new ATOM 1361 N MET A 46 9.759 13.208 -11.079 1.00 0.00 N ATOM 1362 CA MET A 46 11.125 13.590 -11.398 1.00 0.00 C ATOM 1363 C MET A 46 11.441 13.317 -12.869 1.00 0.00 C ATOM 1364 O MET A 46 12.094 14.126 -13.527 1.00 0.00 O ATOM 1365 CB MET A 46 12.094 12.804 -10.512 1.00 0.00 C ATOM 1366 CG MET A 46 13.546 13.160 -10.839 1.00 0.00 C ATOM 1367 SD MET A 46 14.605 11.760 -10.520 1.00 0.00 S ATOM 1368 CE MET A 46 14.443 10.889 -12.069 1.00 0.00 C ATOM 0 H MET A 46 9.664 12.607 -10.261 1.00 0.00 H new ATOM 0 HA MET A 46 11.237 14.659 -11.215 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.890 13.020 -9.463 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.937 11.735 -10.654 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.629 13.459 -11.884 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.864 14.012 -10.238 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.046 9.981 -12.041 1.00 0.00 H new ATOM 0 HE2 MET A 46 13.398 10.626 -12.231 1.00 0.00 H new ATOM 0 HE3 MET A 46 14.786 11.527 -12.883 1.00 0.00 H new ATOM 1378 N LYS A 47 10.963 12.176 -13.343 1.00 0.00 N ATOM 1379 CA LYS A 47 11.187 11.788 -14.725 1.00 0.00 C ATOM 1380 C LYS A 47 10.651 12.880 -15.652 1.00 0.00 C ATOM 1381 O LYS A 47 11.256 13.178 -16.680 1.00 0.00 O ATOM 1382 CB LYS A 47 10.591 10.405 -14.996 1.00 0.00 C ATOM 1383 CG LYS A 47 11.124 9.825 -16.308 1.00 0.00 C ATOM 1384 CD LYS A 47 11.113 8.295 -16.275 1.00 0.00 C ATOM 1385 CE LYS A 47 10.040 7.734 -17.211 1.00 0.00 C ATOM 1386 NZ LYS A 47 10.615 7.442 -18.543 1.00 0.00 N ATOM 0 H LYS A 47 10.422 11.508 -12.795 1.00 0.00 H new ATOM 0 HA LYS A 47 12.254 11.696 -14.926 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.833 9.733 -14.172 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.504 10.476 -15.041 1.00 0.00 H new ATOM 0 HG2 LYS A 47 10.515 10.179 -17.140 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.139 10.181 -16.482 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.091 7.914 -16.568 1.00 0.00 H new ATOM 0 HD3 LYS A 47 10.929 7.951 -15.257 1.00 0.00 H new ATOM 0 HE2 LYS A 47 9.616 6.825 -16.784 1.00 0.00 H new ATOM 0 HE3 LYS A 47 9.224 8.450 -17.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.874 7.062 -19.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 10.998 8.317 -18.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 11.378 6.742 -18.446 1.00 0.00 H new ATOM 1399 N ASP A 48 9.523 13.448 -15.253 1.00 0.00 N ATOM 1400 CA ASP A 48 8.899 14.503 -16.034 1.00 0.00 C ATOM 1401 C ASP A 48 8.952 15.814 -15.249 1.00 0.00 C ATOM 1402 O ASP A 48 8.045 16.639 -15.347 1.00 0.00 O ATOM 1403 CB ASP A 48 7.430 14.181 -16.320 1.00 0.00 C ATOM 1404 CG ASP A 48 7.017 14.295 -17.788 1.00 0.00 C ATOM 1405 OD1 ASP A 48 6.482 13.344 -18.377 1.00 0.00 O ATOM 1406 OD2 ASP A 48 7.268 15.435 -18.338 1.00 0.00 O ATOM 0 H ASP A 48 9.025 13.198 -14.399 1.00 0.00 H new ATOM 0 HA ASP A 48 9.440 14.589 -16.977 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.223 13.167 -15.978 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.805 14.851 -15.729 1.00 0.00 H new ATOM 1412 N CYS A 49 10.024 15.966 -14.484 1.00 0.00 N ATOM 1413 CA CYS A 49 10.207 17.163 -13.681 1.00 0.00 C ATOM 1414 C CYS A 49 10.008 18.383 -14.584 1.00 0.00 C ATOM 1415 O CYS A 49 10.816 18.637 -15.476 1.00 0.00 O ATOM 1416 CB CYS A 49 11.572 17.180 -12.992 1.00 0.00 C ATOM 1417 SG CYS A 49 11.649 18.553 -11.786 1.00 0.00 S ATOM 0 H CYS A 49 10.774 15.280 -14.404 1.00 0.00 H new ATOM 0 HA CYS A 49 9.469 17.181 -12.879 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.744 16.230 -12.485 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.362 17.293 -13.735 1.00 0.00 H new ATOM 0 HG CYS A 49 11.162 18.158 -10.647 1.00 0.00 H new ATOM 1422 N THR A 50 8.929 19.104 -14.322 1.00 0.00 N ATOM 1423 CA THR A 50 8.614 20.290 -15.101 1.00 0.00 C ATOM 1424 C THR A 50 9.481 21.468 -14.652 1.00 0.00 C ATOM 1425 O THR A 50 9.342 22.577 -15.163 1.00 0.00 O ATOM 1426 CB THR A 50 7.113 20.557 -14.970 1.00 0.00 C ATOM 1427 OG1 THR A 50 6.971 21.112 -13.665 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.291 19.268 -14.918 1.00 0.00 C ATOM 0 H THR A 50 8.261 18.890 -13.581 1.00 0.00 H new ATOM 0 HA THR A 50 8.842 20.142 -16.157 1.00 0.00 H new ATOM 0 HB THR A 50 6.779 21.167 -15.809 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.027 21.316 -13.497 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.233 19.514 -14.825 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.451 18.697 -15.833 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.602 18.673 -14.059 1.00 0.00 H new