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 147:sc= -0.444 USER MOD Set 1.2: A 39 CYS SG : rot -55:sc= -4.47! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -9.34! C(o=-14!,f=-17!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 1.5: A 50 THR OG1 : rot -124:sc= 0.65 USER MOD Set 2.1: A 15 CYS SG : rot 166:sc= -0.615! USER MOD Set 2.2: A 17 ASN : amide:sc= 0.255 K(o=-2.1,f=-8.1!) USER MOD Set 2.3: A 18 CYS SG : rot -63:sc= -1.12 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.451 K(o=-2.1,f=-8.6!) USER MOD Set 2.5: A 28 CYS SG : rot 79:sc= -0.135 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -13.9! C(o=-14!,f=-20!) USER MOD Single : A 9 GLN : amide:sc= -1.63 K(o=-1.6,f=-2.9!) 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= -1.57 X(o=-1.6,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,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 7.745 -9.657 -3.407 1.00 0.00 N ATOM 714 CA ASN A 5 8.323 -8.653 -4.284 1.00 0.00 C ATOM 715 C ASN A 5 9.088 -7.628 -3.444 1.00 0.00 C ATOM 716 O ASN A 5 9.914 -6.883 -3.969 1.00 0.00 O ATOM 717 CB ASN A 5 7.235 -7.909 -5.062 1.00 0.00 C ATOM 718 CG ASN A 5 7.700 -7.590 -6.485 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.830 -8.458 -7.332 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.940 -6.300 -6.698 1.00 0.00 N ATOM 0 HA ASN A 5 8.986 -9.159 -4.986 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.330 -8.515 -5.099 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.979 -6.985 -4.543 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.254 -5.984 -7.616 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.811 -5.626 -5.944 1.00 0.00 H new ATOM 727 N PHE A 6 8.786 -7.623 -2.154 1.00 0.00 N ATOM 728 CA PHE A 6 9.434 -6.702 -1.237 1.00 0.00 C ATOM 729 C PHE A 6 10.946 -6.935 -1.205 1.00 0.00 C ATOM 730 O PHE A 6 11.698 -6.087 -0.725 1.00 0.00 O ATOM 731 CB PHE A 6 8.858 -6.977 0.154 1.00 0.00 C ATOM 732 CG PHE A 6 9.542 -6.192 1.276 1.00 0.00 C ATOM 733 CD1 PHE A 6 9.136 -4.928 1.567 1.00 0.00 C ATOM 734 CD2 PHE A 6 10.556 -6.761 1.983 1.00 0.00 C ATOM 735 CE1 PHE A 6 9.771 -4.200 2.608 1.00 0.00 C ATOM 736 CE2 PHE A 6 11.190 -6.033 3.024 1.00 0.00 C ATOM 737 CZ PHE A 6 10.784 -4.769 3.315 1.00 0.00 C ATOM 0 H PHE A 6 8.101 -8.243 -1.722 1.00 0.00 H new ATOM 0 HA PHE A 6 9.258 -5.674 -1.554 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.795 -6.735 0.151 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.942 -8.043 0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.330 -4.477 1.007 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.878 -7.766 1.752 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.450 -3.195 2.838 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.995 -6.484 3.585 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.266 -4.216 4.108 1.00 0.00 H new ATOM 747 N ARG A 7 11.347 -8.087 -1.721 1.00 0.00 N ATOM 748 CA ARG A 7 12.755 -8.441 -1.757 1.00 0.00 C ATOM 749 C ARG A 7 13.543 -7.403 -2.558 1.00 0.00 C ATOM 750 O ARG A 7 14.771 -7.360 -2.488 1.00 0.00 O ATOM 751 CB ARG A 7 12.960 -9.822 -2.386 1.00 0.00 C ATOM 752 CG ARG A 7 12.513 -10.930 -1.431 1.00 0.00 C ATOM 753 CD ARG A 7 12.508 -12.290 -2.133 1.00 0.00 C ATOM 754 NE ARG A 7 11.173 -12.555 -2.714 1.00 0.00 N ATOM 755 CZ ARG A 7 10.819 -12.234 -3.977 1.00 0.00 C ATOM 756 NH1 ARG A 7 11.702 -11.633 -4.804 1.00 0.00 N ATOM 757 NH2 ARG A 7 9.598 -12.517 -4.392 1.00 0.00 N ATOM 0 H ARG A 7 10.721 -8.788 -2.118 1.00 0.00 H new ATOM 0 HA ARG A 7 13.117 -8.464 -0.729 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.396 -9.889 -3.316 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.011 -9.958 -2.640 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.180 -10.964 -0.570 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.515 -10.708 -1.053 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.265 -12.306 -2.917 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.767 -13.076 -1.423 1.00 0.00 H new ATOM 0 HE ARG A 7 10.476 -13.009 -2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.644 -11.419 -4.476 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.427 -11.394 -5.757 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.938 -12.972 -3.761 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.315 -12.281 -5.343 1.00 0.00 H new ATOM 770 N ASN A 8 12.806 -6.590 -3.301 1.00 0.00 N ATOM 771 CA ASN A 8 13.421 -5.554 -4.113 1.00 0.00 C ATOM 772 C ASN A 8 14.289 -4.663 -3.224 1.00 0.00 C ATOM 773 O ASN A 8 15.162 -3.951 -3.717 1.00 0.00 O ATOM 774 CB ASN A 8 12.360 -4.672 -4.775 1.00 0.00 C ATOM 775 CG ASN A 8 11.397 -4.097 -3.735 1.00 0.00 C ATOM 776 OD1 ASN A 8 11.011 -4.752 -2.781 1.00 0.00 O ATOM 777 ND2 ASN A 8 11.033 -2.840 -3.971 1.00 0.00 N ATOM 0 H ASN A 8 11.788 -6.628 -3.358 1.00 0.00 H new ATOM 0 HA ASN A 8 14.019 -6.040 -4.884 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.844 -3.859 -5.316 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.803 -5.255 -5.508 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.393 -2.366 -3.334 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.394 -2.350 -4.789 1.00 0.00 H new ATOM 784 N GLN A 9 14.019 -4.731 -1.929 1.00 0.00 N ATOM 785 CA GLN A 9 14.765 -3.938 -0.965 1.00 0.00 C ATOM 786 C GLN A 9 16.248 -4.313 -1.006 1.00 0.00 C ATOM 787 O GLN A 9 17.084 -3.617 -0.431 1.00 0.00 O ATOM 788 CB GLN A 9 14.194 -4.108 0.444 1.00 0.00 C ATOM 789 CG GLN A 9 12.746 -3.617 0.511 1.00 0.00 C ATOM 790 CD GLN A 9 12.631 -2.366 1.383 1.00 0.00 C ATOM 791 OE1 GLN A 9 13.613 -1.806 1.842 1.00 0.00 O ATOM 792 NE2 GLN A 9 11.380 -1.961 1.587 1.00 0.00 N ATOM 0 H GLN A 9 13.294 -5.323 -1.524 1.00 0.00 H new ATOM 0 HA GLN A 9 14.668 -2.886 -1.235 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.240 -5.157 0.735 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.804 -3.553 1.157 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.386 -3.398 -0.494 1.00 0.00 H new ATOM 0 HG3 GLN A 9 12.109 -4.405 0.913 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.603 -2.476 1.173 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.198 -1.135 2.157 1.00 0.00 H new ATOM 801 N ARG A 10 16.530 -5.414 -1.687 1.00 0.00 N ATOM 802 CA ARG A 10 17.898 -5.889 -1.809 1.00 0.00 C ATOM 803 C ARG A 10 18.723 -4.919 -2.655 1.00 0.00 C ATOM 804 O ARG A 10 19.941 -5.057 -2.753 1.00 0.00 O ATOM 805 CB ARG A 10 17.943 -7.278 -2.450 1.00 0.00 C ATOM 806 CG ARG A 10 17.486 -7.224 -3.910 1.00 0.00 C ATOM 807 CD ARG A 10 18.066 -8.393 -4.709 1.00 0.00 C ATOM 808 NE ARG A 10 19.541 -8.287 -4.763 1.00 0.00 N ATOM 809 CZ ARG A 10 20.213 -7.534 -5.660 1.00 0.00 C ATOM 810 NH1 ARG A 10 19.547 -6.814 -6.587 1.00 0.00 N ATOM 811 NH2 ARG A 10 21.533 -7.513 -5.617 1.00 0.00 N ATOM 0 H ARG A 10 15.834 -5.991 -2.160 1.00 0.00 H new ATOM 0 HA ARG A 10 18.319 -5.950 -0.805 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.957 -7.674 -2.397 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.304 -7.961 -1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.397 -7.252 -3.955 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.799 -6.281 -4.358 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.778 -9.338 -4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.656 -8.393 -5.719 1.00 0.00 H new ATOM 0 HE ARG A 10 20.084 -8.816 -4.080 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.528 -6.836 -6.614 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.063 -6.248 -7.261 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.029 -8.060 -4.914 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.056 -6.950 -6.287 1.00 0.00 H new ATOM 824 N LYS A 11 18.028 -3.956 -3.245 1.00 0.00 N ATOM 825 CA LYS A 11 18.682 -2.963 -4.078 1.00 0.00 C ATOM 826 C LYS A 11 18.312 -1.564 -3.583 1.00 0.00 C ATOM 827 O LYS A 11 18.089 -0.657 -4.383 1.00 0.00 O ATOM 828 CB LYS A 11 18.353 -3.201 -5.554 1.00 0.00 C ATOM 829 CG LYS A 11 19.098 -2.208 -6.448 1.00 0.00 C ATOM 830 CD LYS A 11 19.187 -2.725 -7.885 1.00 0.00 C ATOM 831 CE LYS A 11 18.060 -2.151 -8.746 1.00 0.00 C ATOM 832 NZ LYS A 11 18.613 -1.468 -9.936 1.00 0.00 N ATOM 0 H LYS A 11 17.018 -3.844 -3.162 1.00 0.00 H new ATOM 0 HA LYS A 11 19.765 -3.053 -3.998 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.624 -4.220 -5.831 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.279 -3.103 -5.711 1.00 0.00 H new ATOM 0 HG2 LYS A 11 18.586 -1.246 -6.435 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.101 -2.041 -6.055 1.00 0.00 H new ATOM 0 HD2 LYS A 11 20.151 -2.453 -8.314 1.00 0.00 H new ATOM 0 HD3 LYS A 11 19.133 -3.814 -7.887 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.389 -2.951 -9.058 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.468 -1.449 -8.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.835 -1.084 -10.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 19.235 -0.692 -9.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 19.159 -2.147 -10.504 1.00 0.00 H new ATOM 845 N THR A 12 18.255 -1.433 -2.265 1.00 0.00 N ATOM 846 CA THR A 12 17.915 -0.159 -1.654 1.00 0.00 C ATOM 847 C THR A 12 16.864 0.570 -2.492 1.00 0.00 C ATOM 848 O THR A 12 17.022 1.751 -2.802 1.00 0.00 O ATOM 849 CB THR A 12 19.208 0.638 -1.471 1.00 0.00 C ATOM 850 OG1 THR A 12 18.870 1.633 -0.508 1.00 0.00 O ATOM 851 CG2 THR A 12 19.582 1.441 -2.720 1.00 0.00 C ATOM 0 H THR A 12 18.438 -2.188 -1.604 1.00 0.00 H new ATOM 0 HA THR A 12 17.462 -0.299 -0.673 1.00 0.00 H new ATOM 0 HB THR A 12 20.021 -0.043 -1.219 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.653 2.194 -0.329 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.507 1.988 -2.537 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.722 0.762 -3.561 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.783 2.146 -2.952 1.00 0.00 H new ATOM 859 N VAL A 13 15.815 -0.161 -2.837 1.00 0.00 N ATOM 860 CA VAL A 13 14.738 0.402 -3.634 1.00 0.00 C ATOM 861 C VAL A 13 14.500 1.852 -3.210 1.00 0.00 C ATOM 862 O VAL A 13 14.798 2.228 -2.076 1.00 0.00 O ATOM 863 CB VAL A 13 13.486 -0.470 -3.512 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.650 -1.776 -4.293 1.00 0.00 C ATOM 865 CG2 VAL A 13 13.152 -0.747 -2.045 1.00 0.00 C ATOM 0 H VAL A 13 15.687 -1.140 -2.579 1.00 0.00 H new ATOM 0 HA VAL A 13 15.009 0.412 -4.690 1.00 0.00 H new ATOM 0 HB VAL A 13 12.651 0.079 -3.948 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.747 -2.377 -4.190 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.818 -1.551 -5.346 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.502 -2.331 -3.900 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.258 -1.368 -1.986 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.987 -1.266 -1.574 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.973 0.196 -1.528 1.00 0.00 H new ATOM 875 N LYS A 14 13.967 2.628 -4.141 1.00 0.00 N ATOM 876 CA LYS A 14 13.685 4.029 -3.878 1.00 0.00 C ATOM 877 C LYS A 14 12.173 4.227 -3.753 1.00 0.00 C ATOM 878 O LYS A 14 11.405 3.679 -4.541 1.00 0.00 O ATOM 879 CB LYS A 14 14.335 4.915 -4.943 1.00 0.00 C ATOM 880 CG LYS A 14 13.455 5.006 -6.192 1.00 0.00 C ATOM 881 CD LYS A 14 14.307 5.023 -7.462 1.00 0.00 C ATOM 882 CE LYS A 14 14.516 6.454 -7.963 1.00 0.00 C ATOM 883 NZ LYS A 14 15.706 6.528 -8.839 1.00 0.00 N ATOM 0 H LYS A 14 13.722 2.313 -5.080 1.00 0.00 H new ATOM 0 HA LYS A 14 14.126 4.334 -2.929 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.502 5.913 -4.538 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.312 4.511 -5.210 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.770 4.159 -6.221 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.845 5.908 -6.147 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.273 4.559 -7.262 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.822 4.430 -8.237 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.634 6.787 -8.510 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.639 7.128 -7.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.833 7.506 -9.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.548 6.231 -8.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.574 5.900 -9.657 1.00 0.00 H new ATOM 896 N CYS A 15 11.792 5.009 -2.754 1.00 0.00 N ATOM 897 CA CYS A 15 10.386 5.286 -2.514 1.00 0.00 C ATOM 898 C CYS A 15 9.905 6.280 -3.573 1.00 0.00 C ATOM 899 O CYS A 15 10.282 7.450 -3.548 1.00 0.00 O ATOM 900 CB CYS A 15 10.145 5.803 -1.095 1.00 0.00 C ATOM 901 SG CYS A 15 8.353 6.049 -0.815 1.00 0.00 S ATOM 0 H CYS A 15 12.433 5.460 -2.101 1.00 0.00 H new ATOM 0 HA CYS A 15 9.812 4.363 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.541 5.094 -0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.677 6.743 -0.946 1.00 0.00 H new ATOM 0 HG CYS A 15 8.130 6.203 0.456 1.00 0.00 H new ATOM 906 N PHE A 16 9.079 5.778 -4.479 1.00 0.00 N ATOM 907 CA PHE A 16 8.542 6.607 -5.545 1.00 0.00 C ATOM 908 C PHE A 16 7.476 7.564 -5.010 1.00 0.00 C ATOM 909 O PHE A 16 6.852 8.295 -5.778 1.00 0.00 O ATOM 910 CB PHE A 16 7.899 5.664 -6.564 1.00 0.00 C ATOM 911 CG PHE A 16 8.902 4.956 -7.477 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.911 5.661 -8.055 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.785 3.621 -7.709 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.843 5.004 -8.902 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.717 2.964 -8.555 1.00 0.00 C ATOM 916 CZ PHE A 16 10.726 3.669 -9.134 1.00 0.00 C ATOM 0 H PHE A 16 8.768 4.807 -4.497 1.00 0.00 H new ATOM 0 HA PHE A 16 9.338 7.204 -5.989 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.316 4.913 -6.031 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.201 6.232 -7.179 1.00 0.00 H new ATOM 0 HD1 PHE A 16 10.004 6.721 -7.870 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.984 3.061 -7.250 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.644 5.564 -9.361 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.625 1.904 -8.739 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.434 3.169 -9.778 1.00 0.00 H new ATOM 926 N ASN A 17 7.300 7.531 -3.697 1.00 0.00 N ATOM 927 CA ASN A 17 6.321 8.387 -3.050 1.00 0.00 C ATOM 928 C ASN A 17 7.012 9.655 -2.546 1.00 0.00 C ATOM 929 O ASN A 17 6.717 10.754 -3.014 1.00 0.00 O ATOM 930 CB ASN A 17 5.685 7.685 -1.849 1.00 0.00 C ATOM 931 CG ASN A 17 4.293 8.251 -1.557 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.560 8.654 -2.446 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.971 8.257 -0.267 1.00 0.00 N ATOM 0 H ASN A 17 7.820 6.924 -3.063 1.00 0.00 H new ATOM 0 HA ASN A 17 5.547 8.626 -3.779 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.613 6.615 -2.045 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.322 7.806 -0.973 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.063 8.614 0.030 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.632 7.905 0.425 1.00 0.00 H new ATOM 940 N CYS A 18 7.917 9.461 -1.599 1.00 0.00 N ATOM 941 CA CYS A 18 8.652 10.576 -1.027 1.00 0.00 C ATOM 942 C CYS A 18 9.917 10.795 -1.859 1.00 0.00 C ATOM 943 O CYS A 18 10.273 11.932 -2.166 1.00 0.00 O ATOM 944 CB CYS A 18 8.975 10.343 0.450 1.00 0.00 C ATOM 945 SG CYS A 18 9.988 8.831 0.638 1.00 0.00 S ATOM 0 H CYS A 18 8.158 8.548 -1.213 1.00 0.00 H new ATOM 0 HA CYS A 18 8.036 11.475 -1.059 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.511 11.202 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.052 10.246 1.022 1.00 0.00 H new ATOM 0 HG CYS A 18 9.307 7.800 0.234 1.00 0.00 H new ATOM 950 N GLY A 19 10.561 9.689 -2.201 1.00 0.00 N ATOM 951 CA GLY A 19 11.779 9.746 -2.992 1.00 0.00 C ATOM 952 C GLY A 19 13.004 9.414 -2.138 1.00 0.00 C ATOM 953 O GLY A 19 14.105 9.888 -2.414 1.00 0.00 O ATOM 0 H GLY A 19 10.262 8.748 -1.945 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.710 9.044 -3.823 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.891 10.741 -3.423 1.00 0.00 H new ATOM 957 N LYS A 20 12.771 8.603 -1.116 1.00 0.00 N ATOM 958 CA LYS A 20 13.842 8.202 -0.220 1.00 0.00 C ATOM 959 C LYS A 20 14.143 6.716 -0.425 1.00 0.00 C ATOM 960 O LYS A 20 13.228 5.907 -0.568 1.00 0.00 O ATOM 961 CB LYS A 20 13.495 8.566 1.225 1.00 0.00 C ATOM 962 CG LYS A 20 13.799 10.039 1.508 1.00 0.00 C ATOM 963 CD LYS A 20 14.668 10.188 2.760 1.00 0.00 C ATOM 964 CE LYS A 20 13.804 10.413 4.002 1.00 0.00 C ATOM 965 NZ LYS A 20 13.390 9.118 4.587 1.00 0.00 N ATOM 0 H LYS A 20 11.856 8.213 -0.889 1.00 0.00 H new ATOM 0 HA LYS A 20 14.757 8.747 -0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.440 8.367 1.410 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.063 7.936 1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.310 10.480 0.652 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.867 10.588 1.640 1.00 0.00 H new ATOM 0 HD2 LYS A 20 15.277 9.294 2.893 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.354 11.025 2.633 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.361 10.991 4.740 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.923 10.998 3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.804 9.289 5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.841 8.580 3.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.234 8.573 4.857 1.00 0.00 H new ATOM 978 N GLU A 21 15.430 6.402 -0.431 1.00 0.00 N ATOM 979 CA GLU A 21 15.863 5.027 -0.616 1.00 0.00 C ATOM 980 C GLU A 21 15.852 4.283 0.721 1.00 0.00 C ATOM 981 O GLU A 21 16.265 4.829 1.743 1.00 0.00 O ATOM 982 CB GLU A 21 17.249 4.971 -1.263 1.00 0.00 C ATOM 983 CG GLU A 21 17.139 4.889 -2.786 1.00 0.00 C ATOM 984 CD GLU A 21 18.039 5.929 -3.458 1.00 0.00 C ATOM 985 OE1 GLU A 21 18.350 6.964 -2.851 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.419 5.631 -4.654 1.00 0.00 O ATOM 0 H GLU A 21 16.187 7.075 -0.311 1.00 0.00 H new ATOM 0 HA GLU A 21 15.163 4.534 -1.290 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.821 5.856 -0.983 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.795 4.106 -0.887 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.419 3.890 -3.121 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.104 5.049 -3.089 1.00 0.00 H new ATOM 994 N GLY A 22 15.377 3.047 0.670 1.00 0.00 N ATOM 995 CA GLY A 22 15.306 2.222 1.864 1.00 0.00 C ATOM 996 C GLY A 22 13.885 1.701 2.088 1.00 0.00 C ATOM 997 O GLY A 22 13.636 0.954 3.032 1.00 0.00 O ATOM 0 H GLY A 22 15.037 2.597 -0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.994 1.382 1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.625 2.802 2.730 1.00 0.00 H new ATOM 1001 N HIS A 23 12.991 2.117 1.204 1.00 0.00 N ATOM 1002 CA HIS A 23 11.601 1.700 1.292 1.00 0.00 C ATOM 1003 C HIS A 23 10.856 2.127 0.026 1.00 0.00 C ATOM 1004 O HIS A 23 11.282 3.048 -0.671 1.00 0.00 O ATOM 1005 CB HIS A 23 10.954 2.238 2.570 1.00 0.00 C ATOM 1006 CG HIS A 23 10.519 3.681 2.479 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.350 4.737 2.808 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.333 4.231 2.091 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.684 5.867 2.624 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.433 5.552 2.179 1.00 0.00 N ATOM 0 H HIS A 23 13.201 2.738 0.423 1.00 0.00 H new ATOM 0 HA HIS A 23 11.546 0.613 1.355 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.088 1.623 2.813 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.660 2.134 3.394 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.312 4.659 3.137 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.460 3.684 1.767 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.064 6.863 2.796 1.00 0.00 H new ATOM 1018 N ILE A 24 9.755 1.438 -0.235 1.00 0.00 N ATOM 1019 CA ILE A 24 8.946 1.733 -1.406 1.00 0.00 C ATOM 1020 C ILE A 24 7.627 2.368 -0.962 1.00 0.00 C ATOM 1021 O ILE A 24 7.232 2.241 0.196 1.00 0.00 O ATOM 1022 CB ILE A 24 8.768 0.479 -2.264 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.760 -0.481 -1.628 1.00 0.00 C ATOM 1024 CG2 ILE A 24 10.113 -0.197 -2.534 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.400 -1.614 -2.592 1.00 0.00 C ATOM 0 H ILE A 24 9.404 0.676 0.345 1.00 0.00 H new ATOM 0 HA ILE A 24 9.450 2.458 -2.045 1.00 0.00 H new ATOM 0 HB ILE A 24 8.361 0.780 -3.229 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.177 -0.897 -0.711 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.859 0.065 -1.349 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.957 -1.086 -3.146 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.769 0.496 -3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.572 -0.484 -1.588 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.682 -2.282 -2.116 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.961 -1.195 -3.498 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.300 -2.172 -2.850 1.00 0.00 H new ATOM 1037 N ALA A 25 6.983 3.038 -1.905 1.00 0.00 N ATOM 1038 CA ALA A 25 5.716 3.692 -1.626 1.00 0.00 C ATOM 1039 C ALA A 25 4.782 2.706 -0.921 1.00 0.00 C ATOM 1040 O ALA A 25 4.020 3.091 -0.035 1.00 0.00 O ATOM 1041 CB ALA A 25 5.120 4.230 -2.929 1.00 0.00 C ATOM 0 H ALA A 25 7.315 3.142 -2.864 1.00 0.00 H new ATOM 0 HA ALA A 25 5.862 4.542 -0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.170 4.720 -2.719 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.808 4.948 -3.375 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.957 3.405 -3.623 1.00 0.00 H new ATOM 1047 N LYS A 26 4.870 1.453 -1.342 1.00 0.00 N ATOM 1048 CA LYS A 26 4.042 0.409 -0.763 1.00 0.00 C ATOM 1049 C LYS A 26 4.322 0.317 0.738 1.00 0.00 C ATOM 1050 O LYS A 26 3.394 0.223 1.542 1.00 0.00 O ATOM 1051 CB LYS A 26 4.245 -0.912 -1.508 1.00 0.00 C ATOM 1052 CG LYS A 26 4.035 -0.730 -3.013 1.00 0.00 C ATOM 1053 CD LYS A 26 2.610 -1.111 -3.417 1.00 0.00 C ATOM 1054 CE LYS A 26 2.609 -2.327 -4.346 1.00 0.00 C ATOM 1055 NZ LYS A 26 1.237 -2.856 -4.507 1.00 0.00 N ATOM 0 H LYS A 26 5.502 1.137 -2.077 1.00 0.00 H new ATOM 0 HA LYS A 26 2.986 0.653 -0.877 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.250 -1.289 -1.320 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.548 -1.659 -1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.230 0.306 -3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.749 -1.345 -3.561 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.022 -1.330 -2.526 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.132 -0.268 -3.916 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.014 -2.049 -5.319 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.259 -3.102 -3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.255 -3.681 -5.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.863 -3.140 -3.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.627 -2.119 -4.915 1.00 0.00 H new ATOM 1068 N ASN A 27 5.604 0.348 1.072 1.00 0.00 N ATOM 1069 CA ASN A 27 6.017 0.268 2.464 1.00 0.00 C ATOM 1070 C ASN A 27 6.274 1.680 2.995 1.00 0.00 C ATOM 1071 O ASN A 27 6.862 1.847 4.062 1.00 0.00 O ATOM 1072 CB ASN A 27 7.310 -0.536 2.609 1.00 0.00 C ATOM 1073 CG ASN A 27 7.066 -2.022 2.339 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.153 -2.861 3.220 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.756 -2.298 1.075 1.00 0.00 N ATOM 0 H ASN A 27 6.370 0.427 0.403 1.00 0.00 H new ATOM 0 HA ASN A 27 5.223 -0.224 3.025 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.059 -0.155 1.915 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.712 -0.407 3.614 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.574 -3.261 0.793 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.700 -1.546 0.388 1.00 0.00 H new ATOM 1082 N CYS A 28 5.822 2.659 2.226 1.00 0.00 N ATOM 1083 CA CYS A 28 5.997 4.051 2.606 1.00 0.00 C ATOM 1084 C CYS A 28 4.863 4.434 3.559 1.00 0.00 C ATOM 1085 O CYS A 28 3.696 4.159 3.283 1.00 0.00 O ATOM 1086 CB CYS A 28 6.050 4.969 1.383 1.00 0.00 C ATOM 1087 SG CYS A 28 6.311 6.701 1.913 1.00 0.00 S ATOM 0 H CYS A 28 5.335 2.516 1.341 1.00 0.00 H new ATOM 0 HA CYS A 28 6.954 4.175 3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.856 4.658 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.122 4.889 0.817 1.00 0.00 H new ATOM 0 HG CYS A 28 7.566 6.882 2.201 1.00 0.00 H new ATOM 1092 N ARG A 29 5.245 5.064 4.660 1.00 0.00 N ATOM 1093 CA ARG A 29 4.275 5.489 5.655 1.00 0.00 C ATOM 1094 C ARG A 29 3.411 6.624 5.103 1.00 0.00 C ATOM 1095 O ARG A 29 2.231 6.729 5.435 1.00 0.00 O ATOM 1096 CB ARG A 29 4.969 5.960 6.934 1.00 0.00 C ATOM 1097 CG ARG A 29 4.043 5.816 8.144 1.00 0.00 C ATOM 1098 CD ARG A 29 3.315 7.130 8.437 1.00 0.00 C ATOM 1099 NE ARG A 29 2.373 6.947 9.564 1.00 0.00 N ATOM 1100 CZ ARG A 29 1.145 6.402 9.440 1.00 0.00 C ATOM 1101 NH1 ARG A 29 0.698 5.981 8.238 1.00 0.00 N ATOM 1102 NH2 ARG A 29 0.385 6.287 10.514 1.00 0.00 N ATOM 0 H ARG A 29 6.214 5.291 4.885 1.00 0.00 H new ATOM 0 HA ARG A 29 3.645 4.632 5.892 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.877 5.379 7.095 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.272 7.001 6.825 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.315 5.027 7.957 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.623 5.515 9.016 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.038 7.909 8.679 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.774 7.461 7.550 1.00 0.00 H new ATOM 0 HE ARG A 29 2.670 7.252 10.491 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.290 6.073 7.413 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.232 5.570 8.155 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.729 6.608 11.419 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.546 5.877 10.438 1.00 0.00 H new ATOM 1115 N ALA A 30 4.031 7.446 4.270 1.00 0.00 N ATOM 1116 CA ALA A 30 3.335 8.570 3.669 1.00 0.00 C ATOM 1117 C ALA A 30 2.160 8.050 2.837 1.00 0.00 C ATOM 1118 O ALA A 30 2.162 6.898 2.406 1.00 0.00 O ATOM 1119 CB ALA A 30 4.318 9.396 2.837 1.00 0.00 C ATOM 0 H ALA A 30 5.010 7.356 3.997 1.00 0.00 H new ATOM 0 HA ALA A 30 2.930 9.226 4.439 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.794 10.239 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.117 9.766 3.479 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.744 8.772 2.051 1.00 0.00 H new ATOM 1125 N PRO A 31 1.161 8.949 2.629 1.00 0.00 N ATOM 1126 CA PRO A 31 -0.017 8.592 1.856 1.00 0.00 C ATOM 1127 C PRO A 31 0.302 8.550 0.360 1.00 0.00 C ATOM 1128 O PRO A 31 1.173 9.277 -0.114 1.00 0.00 O ATOM 1129 CB PRO A 31 -1.054 9.645 2.212 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.280 10.809 2.807 1.00 0.00 C ATOM 1131 CD PRO A 31 1.125 10.322 3.123 1.00 0.00 C ATOM 0 HA PRO A 31 -0.386 7.593 2.088 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.612 9.958 1.329 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.779 9.253 2.925 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.246 11.643 2.106 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.770 11.172 3.710 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.878 10.939 2.633 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.327 10.363 4.193 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.422 7.689 -0.342 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.227 7.543 -1.774 1.00 0.00 C ATOM 1141 C ARG A 32 -0.403 8.891 -2.475 1.00 0.00 C ATOM 1142 O ARG A 32 -1.514 9.411 -2.559 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.217 6.536 -2.364 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.362 5.313 -1.457 1.00 0.00 C ATOM 1145 CD ARG A 32 0.007 4.727 -1.106 1.00 0.00 C ATOM 1146 NE ARG A 32 0.473 3.841 -2.197 1.00 0.00 N ATOM 1147 CZ ARG A 32 -0.132 2.686 -2.547 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -1.235 2.266 -1.892 1.00 0.00 N ATOM 1149 NH2 ARG A 32 0.370 1.974 -3.537 1.00 0.00 N ATOM 0 H ARG A 32 -1.143 7.087 0.054 1.00 0.00 H new ATOM 0 HA ARG A 32 0.787 7.177 -1.935 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.189 7.011 -2.497 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.877 6.223 -3.351 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.887 5.593 -0.544 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.969 4.557 -1.954 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.726 5.531 -0.947 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.056 4.167 -0.173 1.00 0.00 H new ATOM 0 HE ARG A 32 1.304 4.121 -2.717 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.617 2.822 -1.127 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.687 1.392 -2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.204 2.298 -4.027 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.076 1.099 -3.813 1.00 0.00 H new ATOM 1162 N LYS A 33 0.711 9.419 -2.962 1.00 0.00 N ATOM 1163 CA LYS A 33 0.694 10.696 -3.653 1.00 0.00 C ATOM 1164 C LYS A 33 1.654 10.641 -4.843 1.00 0.00 C ATOM 1165 O LYS A 33 2.234 9.595 -5.128 1.00 0.00 O ATOM 1166 CB LYS A 33 0.991 11.837 -2.678 1.00 0.00 C ATOM 1167 CG LYS A 33 0.166 13.080 -3.019 1.00 0.00 C ATOM 1168 CD LYS A 33 -0.560 13.613 -1.784 1.00 0.00 C ATOM 1169 CE LYS A 33 -1.663 14.598 -2.178 1.00 0.00 C ATOM 1170 NZ LYS A 33 -2.224 15.255 -0.976 1.00 0.00 N ATOM 0 H LYS A 33 1.631 8.985 -2.891 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.300 10.898 -4.053 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.769 11.517 -1.660 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.053 12.081 -2.711 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.818 13.854 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.560 12.837 -3.795 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.992 12.783 -1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.153 14.106 -1.123 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.262 15.350 -2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.453 14.073 -2.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.971 15.920 -1.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.625 14.535 -0.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.471 15.772 -0.480 1.00 0.00 H new ATOM 1183 N LYS A 34 1.789 11.779 -5.508 1.00 0.00 N ATOM 1184 CA LYS A 34 2.668 11.872 -6.661 1.00 0.00 C ATOM 1185 C LYS A 34 3.366 13.234 -6.656 1.00 0.00 C ATOM 1186 O LYS A 34 3.360 13.942 -7.662 1.00 0.00 O ATOM 1187 CB LYS A 34 1.895 11.583 -7.949 1.00 0.00 C ATOM 1188 CG LYS A 34 2.408 10.309 -8.622 1.00 0.00 C ATOM 1189 CD LYS A 34 1.299 9.629 -9.429 1.00 0.00 C ATOM 1190 CE LYS A 34 0.766 8.396 -8.698 1.00 0.00 C ATOM 1191 NZ LYS A 34 0.039 7.511 -9.636 1.00 0.00 N ATOM 0 H LYS A 34 1.304 12.644 -5.270 1.00 0.00 H new ATOM 0 HA LYS A 34 3.448 11.113 -6.607 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.834 11.478 -7.724 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.994 12.425 -8.634 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.244 10.552 -9.279 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.786 9.621 -7.866 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.486 10.334 -9.601 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.682 9.339 -10.407 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.592 7.851 -8.241 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.102 8.704 -7.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.316 6.679 -9.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.761 8.029 -10.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.683 7.203 -10.392 1.00 0.00 H new ATOM 1204 N GLY A 35 3.951 13.559 -5.512 1.00 0.00 N ATOM 1205 CA GLY A 35 4.652 14.823 -5.363 1.00 0.00 C ATOM 1206 C GLY A 35 6.108 14.700 -5.818 1.00 0.00 C ATOM 1207 O GLY A 35 6.868 13.902 -5.270 1.00 0.00 O ATOM 0 H GLY A 35 3.954 12.969 -4.680 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.149 15.593 -5.947 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.619 15.141 -4.321 1.00 0.00 H new ATOM 1211 N CYS A 36 6.452 15.500 -6.815 1.00 0.00 N ATOM 1212 CA CYS A 36 7.804 15.491 -7.350 1.00 0.00 C ATOM 1213 C CYS A 36 8.773 15.812 -6.211 1.00 0.00 C ATOM 1214 O CYS A 36 8.683 16.872 -5.594 1.00 0.00 O ATOM 1215 CB CYS A 36 7.955 16.465 -8.520 1.00 0.00 C ATOM 1216 SG CYS A 36 9.709 16.560 -9.032 1.00 0.00 S ATOM 0 H CYS A 36 5.819 16.159 -7.267 1.00 0.00 H new ATOM 0 HA CYS A 36 8.033 14.504 -7.753 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.340 16.138 -9.358 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.598 17.453 -8.230 1.00 0.00 H new ATOM 0 HG CYS A 36 9.776 16.758 -10.315 1.00 0.00 H new ATOM 1221 N TRP A 37 9.679 14.876 -5.967 1.00 0.00 N ATOM 1222 CA TRP A 37 10.664 15.046 -4.912 1.00 0.00 C ATOM 1223 C TRP A 37 11.831 15.855 -5.482 1.00 0.00 C ATOM 1224 O TRP A 37 12.985 15.624 -5.123 1.00 0.00 O ATOM 1225 CB TRP A 37 11.096 13.693 -4.343 1.00 0.00 C ATOM 1226 CG TRP A 37 10.247 12.515 -4.823 1.00 0.00 C ATOM 1227 CD1 TRP A 37 8.992 12.205 -4.470 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.644 11.497 -5.765 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.553 11.066 -5.114 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.590 10.622 -5.926 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.854 11.321 -6.460 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.639 9.510 -6.776 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.888 10.205 -7.304 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.834 9.315 -7.477 1.00 0.00 C ATOM 0 H TRP A 37 9.752 13.998 -6.481 1.00 0.00 H new ATOM 0 HA TRP A 37 10.239 15.593 -4.071 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.136 13.512 -4.614 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.054 13.738 -3.255 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.399 12.775 -3.770 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.636 10.630 -5.013 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.691 11.994 -6.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.800 8.839 -6.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.796 10.023 -7.859 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.937 8.477 -8.150 1.00 0.00 H new ATOM 1245 N LYS A 38 11.490 16.787 -6.361 1.00 0.00 N ATOM 1246 CA LYS A 38 12.496 17.631 -6.984 1.00 0.00 C ATOM 1247 C LYS A 38 12.059 19.094 -6.884 1.00 0.00 C ATOM 1248 O LYS A 38 12.840 19.951 -6.473 1.00 0.00 O ATOM 1249 CB LYS A 38 12.772 17.167 -8.416 1.00 0.00 C ATOM 1250 CG LYS A 38 14.276 17.097 -8.688 1.00 0.00 C ATOM 1251 CD LYS A 38 14.665 18.012 -9.852 1.00 0.00 C ATOM 1252 CE LYS A 38 16.184 18.168 -9.942 1.00 0.00 C ATOM 1253 NZ LYS A 38 16.575 19.580 -9.734 1.00 0.00 N ATOM 0 H LYS A 38 10.532 16.976 -6.656 1.00 0.00 H new ATOM 0 HA LYS A 38 13.447 17.545 -6.457 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.323 16.187 -8.578 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.303 17.853 -9.121 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.825 17.388 -7.793 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.561 16.070 -8.917 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.282 17.601 -10.786 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.202 18.990 -9.721 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.665 17.538 -9.194 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.533 17.828 -10.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.609 19.667 -9.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.131 20.174 -10.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.259 19.893 -8.794 1.00 0.00 H new ATOM 1266 N CYS A 39 10.814 19.334 -7.267 1.00 0.00 N ATOM 1267 CA CYS A 39 10.265 20.679 -7.226 1.00 0.00 C ATOM 1268 C CYS A 39 9.213 20.734 -6.116 1.00 0.00 C ATOM 1269 O CYS A 39 9.023 21.773 -5.486 1.00 0.00 O ATOM 1270 CB CYS A 39 9.689 21.096 -8.580 1.00 0.00 C ATOM 1271 SG CYS A 39 8.514 19.826 -9.179 1.00 0.00 S ATOM 0 H CYS A 39 10.170 18.620 -7.607 1.00 0.00 H new ATOM 0 HA CYS A 39 11.059 21.393 -7.008 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.183 22.057 -8.489 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.495 21.227 -9.302 1.00 0.00 H new ATOM 0 HG CYS A 39 9.102 18.667 -9.201 1.00 0.00 H new ATOM 1276 N GLY A 40 8.555 19.602 -5.911 1.00 0.00 N ATOM 1277 CA GLY A 40 7.528 19.508 -4.889 1.00 0.00 C ATOM 1278 C GLY A 40 6.139 19.746 -5.485 1.00 0.00 C ATOM 1279 O GLY A 40 5.202 20.091 -4.766 1.00 0.00 O ATOM 0 H GLY A 40 8.714 18.742 -6.436 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.564 18.524 -4.422 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.722 20.240 -4.105 1.00 0.00 H new ATOM 1283 N LYS A 41 6.050 19.551 -6.792 1.00 0.00 N ATOM 1284 CA LYS A 41 4.790 19.739 -7.493 1.00 0.00 C ATOM 1285 C LYS A 41 4.043 18.406 -7.558 1.00 0.00 C ATOM 1286 O LYS A 41 4.551 17.431 -8.111 1.00 0.00 O ATOM 1287 CB LYS A 41 5.030 20.377 -8.863 1.00 0.00 C ATOM 1288 CG LYS A 41 4.100 21.573 -9.081 1.00 0.00 C ATOM 1289 CD LYS A 41 3.973 21.905 -10.568 1.00 0.00 C ATOM 1290 CE LYS A 41 4.830 23.119 -10.935 1.00 0.00 C ATOM 1291 NZ LYS A 41 4.095 24.013 -11.857 1.00 0.00 N ATOM 0 H LYS A 41 6.829 19.265 -7.385 1.00 0.00 H new ATOM 0 HA LYS A 41 4.152 20.436 -6.949 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.068 20.700 -8.941 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.867 19.637 -9.647 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.115 21.352 -8.669 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.484 22.440 -8.543 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.280 21.045 -11.164 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.930 22.105 -10.812 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.104 23.664 -10.032 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.758 22.789 -11.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.691 24.831 -12.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.855 23.494 -12.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.222 24.343 -11.398 1.00 0.00 H new ATOM 1304 N GLU A 42 2.848 18.404 -6.986 1.00 0.00 N ATOM 1305 CA GLU A 42 2.026 17.207 -6.972 1.00 0.00 C ATOM 1306 C GLU A 42 1.295 17.048 -8.307 1.00 0.00 C ATOM 1307 O GLU A 42 0.436 17.860 -8.648 1.00 0.00 O ATOM 1308 CB GLU A 42 1.036 17.235 -5.806 1.00 0.00 C ATOM 1309 CG GLU A 42 0.132 18.466 -5.883 1.00 0.00 C ATOM 1310 CD GLU A 42 -1.344 18.064 -5.851 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -2.004 18.211 -4.811 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -1.803 17.586 -6.957 1.00 0.00 O ATOM 0 H GLU A 42 2.429 19.214 -6.528 1.00 0.00 H new ATOM 0 HA GLU A 42 2.678 16.345 -6.832 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.427 16.331 -5.820 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.581 17.238 -4.862 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.349 19.134 -5.049 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.342 19.020 -6.798 1.00 0.00 H new ATOM 1320 N GLY A 43 1.665 15.999 -9.027 1.00 0.00 N ATOM 1321 CA GLY A 43 1.055 15.724 -10.316 1.00 0.00 C ATOM 1322 C GLY A 43 2.053 15.055 -11.263 1.00 0.00 C ATOM 1323 O GLY A 43 1.764 14.005 -11.835 1.00 0.00 O ATOM 0 H GLY A 43 2.380 15.330 -8.742 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.187 15.078 -10.181 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.696 16.653 -10.758 1.00 0.00 H new ATOM 1327 N HIS A 44 3.208 15.690 -11.399 1.00 0.00 N ATOM 1328 CA HIS A 44 4.252 15.169 -12.266 1.00 0.00 C ATOM 1329 C HIS A 44 5.279 14.403 -11.430 1.00 0.00 C ATOM 1330 O HIS A 44 5.149 14.313 -10.211 1.00 0.00 O ATOM 1331 CB HIS A 44 4.879 16.291 -13.096 1.00 0.00 C ATOM 1332 CG HIS A 44 5.824 17.176 -12.317 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.451 18.411 -11.816 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.126 16.992 -11.960 1.00 0.00 C ATOM 1335 CE1 HIS A 44 6.492 18.938 -11.186 1.00 0.00 C ATOM 1336 NE2 HIS A 44 7.530 18.057 -11.278 1.00 0.00 N ATOM 0 H HIS A 44 3.444 16.561 -10.923 1.00 0.00 H new ATOM 0 HA HIS A 44 3.821 14.467 -12.979 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.418 15.851 -13.935 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.084 16.907 -13.516 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.728 16.126 -12.193 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.514 19.896 -10.688 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.462 18.194 -10.887 1.00 0.00 H new ATOM 1344 N GLN A 45 6.278 13.873 -12.120 1.00 0.00 N ATOM 1345 CA GLN A 45 7.328 13.118 -11.457 1.00 0.00 C ATOM 1346 C GLN A 45 8.703 13.652 -11.863 1.00 0.00 C ATOM 1347 O GLN A 45 8.832 14.337 -12.876 1.00 0.00 O ATOM 1348 CB GLN A 45 7.207 11.623 -11.764 1.00 0.00 C ATOM 1349 CG GLN A 45 7.549 11.336 -13.227 1.00 0.00 C ATOM 1350 CD GLN A 45 6.469 10.470 -13.882 1.00 0.00 C ATOM 1351 OE1 GLN A 45 5.412 10.939 -14.271 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.794 9.184 -13.980 1.00 0.00 N ATOM 0 H GLN A 45 6.383 13.951 -13.132 1.00 0.00 H new ATOM 0 HA GLN A 45 7.214 13.244 -10.380 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.875 11.059 -11.113 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.193 11.285 -11.550 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.648 12.275 -13.772 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.512 10.830 -13.287 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.696 8.858 -13.634 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.141 8.524 -14.401 1.00 0.00 H new ATOM 1361 N MET A 46 9.696 13.317 -11.051 1.00 0.00 N ATOM 1362 CA MET A 46 11.057 13.754 -11.314 1.00 0.00 C ATOM 1363 C MET A 46 11.481 13.398 -12.740 1.00 0.00 C ATOM 1364 O MET A 46 12.057 14.225 -13.444 1.00 0.00 O ATOM 1365 CB MET A 46 12.007 13.089 -10.316 1.00 0.00 C ATOM 1366 CG MET A 46 13.457 13.181 -10.797 1.00 0.00 C ATOM 1367 SD MET A 46 13.884 14.883 -11.126 1.00 0.00 S ATOM 1368 CE MET A 46 15.336 14.648 -12.137 1.00 0.00 C ATOM 0 H MET A 46 9.585 12.749 -10.211 1.00 0.00 H new ATOM 0 HA MET A 46 11.100 14.838 -11.203 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.912 13.569 -9.342 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.729 12.043 -10.185 1.00 0.00 H new ATOM 0 HG2 MET A 46 14.126 12.769 -10.042 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.588 12.584 -11.699 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.734 15.619 -12.433 1.00 0.00 H new ATOM 0 HE2 MET A 46 16.091 14.104 -11.569 1.00 0.00 H new ATOM 0 HE3 MET A 46 15.071 14.078 -13.027 1.00 0.00 H new ATOM 1378 N LYS A 47 11.180 12.166 -13.123 1.00 0.00 N ATOM 1379 CA LYS A 47 11.524 11.690 -14.452 1.00 0.00 C ATOM 1380 C LYS A 47 10.939 12.644 -15.497 1.00 0.00 C ATOM 1381 O LYS A 47 11.512 12.820 -16.571 1.00 0.00 O ATOM 1382 CB LYS A 47 11.082 10.237 -14.633 1.00 0.00 C ATOM 1383 CG LYS A 47 12.274 9.340 -14.974 1.00 0.00 C ATOM 1384 CD LYS A 47 13.264 9.277 -13.810 1.00 0.00 C ATOM 1385 CE LYS A 47 12.639 8.587 -12.595 1.00 0.00 C ATOM 1386 NZ LYS A 47 13.616 8.504 -11.487 1.00 0.00 N ATOM 0 H LYS A 47 10.701 11.483 -12.536 1.00 0.00 H new ATOM 0 HA LYS A 47 12.606 11.689 -14.588 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.605 9.882 -13.720 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.337 10.176 -15.427 1.00 0.00 H new ATOM 0 HG2 LYS A 47 11.922 8.336 -15.211 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.777 9.720 -15.863 1.00 0.00 H new ATOM 0 HD2 LYS A 47 14.159 8.737 -14.118 1.00 0.00 H new ATOM 0 HD3 LYS A 47 13.577 10.285 -13.539 1.00 0.00 H new ATOM 0 HE2 LYS A 47 11.757 9.139 -12.270 1.00 0.00 H new ATOM 0 HE3 LYS A 47 12.305 7.586 -12.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.176 8.033 -10.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.446 7.958 -11.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 13.914 9.462 -11.215 1.00 0.00 H new ATOM 1399 N ASP A 48 9.807 13.235 -15.145 1.00 0.00 N ATOM 1400 CA ASP A 48 9.140 14.166 -16.039 1.00 0.00 C ATOM 1401 C ASP A 48 8.997 15.521 -15.343 1.00 0.00 C ATOM 1402 O ASP A 48 7.987 16.204 -15.507 1.00 0.00 O ATOM 1403 CB ASP A 48 7.739 13.671 -16.403 1.00 0.00 C ATOM 1404 CG ASP A 48 7.675 12.749 -17.622 1.00 0.00 C ATOM 1405 OD1 ASP A 48 8.438 12.910 -18.586 1.00 0.00 O ATOM 1406 OD2 ASP A 48 6.784 11.818 -17.554 1.00 0.00 O ATOM 0 H ASP A 48 9.335 13.087 -14.253 1.00 0.00 H new ATOM 0 HA ASP A 48 9.739 14.252 -16.945 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.322 13.143 -15.545 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.101 14.535 -16.586 1.00 0.00 H new ATOM 1412 N CYS A 49 10.022 15.870 -14.580 1.00 0.00 N ATOM 1413 CA CYS A 49 10.024 17.131 -13.857 1.00 0.00 C ATOM 1414 C CYS A 49 9.669 18.247 -14.841 1.00 0.00 C ATOM 1415 O CYS A 49 10.444 18.552 -15.746 1.00 0.00 O ATOM 1416 CB CYS A 49 11.364 17.384 -13.164 1.00 0.00 C ATOM 1417 SG CYS A 49 11.228 18.826 -12.047 1.00 0.00 S ATOM 0 H CYS A 49 10.858 15.301 -14.446 1.00 0.00 H new ATOM 0 HA CYS A 49 9.280 17.099 -13.061 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.662 16.502 -12.598 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.140 17.562 -13.909 1.00 0.00 H new ATOM 0 HG CYS A 49 12.371 19.031 -11.462 1.00 0.00 H new ATOM 1422 N THR A 50 8.497 18.828 -14.630 1.00 0.00 N ATOM 1423 CA THR A 50 8.031 19.905 -15.487 1.00 0.00 C ATOM 1424 C THR A 50 8.735 21.214 -15.129 1.00 0.00 C ATOM 1425 O THR A 50 8.463 22.254 -15.728 1.00 0.00 O ATOM 1426 CB THR A 50 6.507 19.981 -15.363 1.00 0.00 C ATOM 1427 OG1 THR A 50 6.279 20.089 -13.960 1.00 0.00 O ATOM 1428 CG2 THR A 50 5.821 18.671 -15.752 1.00 0.00 C ATOM 0 H THR A 50 7.856 18.573 -13.878 1.00 0.00 H new ATOM 0 HA THR A 50 8.278 19.715 -16.531 1.00 0.00 H new ATOM 0 HB THR A 50 6.131 20.787 -15.993 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.689 19.364 -13.668 1.00 0.00 H new ATOM 0 HG21 THR A 50 4.742 18.780 -15.646 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.061 18.428 -16.787 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.170 17.870 -15.101 1.00 0.00 H new