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 150:sc= 0.466 USER MOD Set 1.2: A 39 CYS SG : rot -60:sc= -4.4! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -8.22! C(o=-12!,f=-13!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 169:sc= -0.228 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.265 K(o=-2,f=-10!) USER MOD Set 2.3: A 18 CYS SG : rot -63:sc= -1.68 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.361 K(o=-2,f=-8.1!) USER MOD Set 2.5: A 28 CYS SG : rot 76:sc= 0.0145 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -12.6! C(o=-13!,f=-16!) USER MOD Single : A 9 GLN : amide:sc= 0.401 K(o=0.4,f=-0.73!) 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+ 150:sc= -0.161 (180deg=-0.737) 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= -1.67 X(o=-1.7,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.119) 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= -0.477 X(o=-0.48,f=-0.39) USER MOD Single : A 46 MET CE :methyl 145:sc= 0 (180deg=-0.554) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -31:sc= 0.645 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.404 -10.242 -3.254 1.00 0.00 N ATOM 714 CA ASN A 5 7.913 -9.211 -4.141 1.00 0.00 C ATOM 715 C ASN A 5 8.644 -8.149 -3.316 1.00 0.00 C ATOM 716 O ASN A 5 9.451 -7.389 -3.849 1.00 0.00 O ATOM 717 CB ASN A 5 6.775 -8.522 -4.896 1.00 0.00 C ATOM 718 CG ASN A 5 7.184 -8.208 -6.337 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.097 -9.036 -7.228 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.633 -6.969 -6.514 1.00 0.00 N ATOM 0 HA ASN A 5 8.585 -9.684 -4.856 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.893 -9.163 -4.896 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.499 -7.600 -4.383 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.931 -6.662 -7.440 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.680 -6.326 -5.724 1.00 0.00 H new ATOM 727 N PHE A 6 8.335 -8.131 -2.028 1.00 0.00 N ATOM 728 CA PHE A 6 8.951 -7.175 -1.123 1.00 0.00 C ATOM 729 C PHE A 6 10.471 -7.353 -1.091 1.00 0.00 C ATOM 730 O PHE A 6 11.191 -6.482 -0.604 1.00 0.00 O ATOM 731 CB PHE A 6 8.388 -7.452 0.273 1.00 0.00 C ATOM 732 CG PHE A 6 9.069 -6.656 1.387 1.00 0.00 C ATOM 733 CD1 PHE A 6 8.696 -5.372 1.632 1.00 0.00 C ATOM 734 CD2 PHE A 6 10.049 -7.234 2.134 1.00 0.00 C ATOM 735 CE1 PHE A 6 9.328 -4.633 2.667 1.00 0.00 C ATOM 736 CE2 PHE A 6 10.681 -6.494 3.169 1.00 0.00 C ATOM 737 CZ PHE A 6 10.307 -5.210 3.414 1.00 0.00 C ATOM 0 H PHE A 6 7.666 -8.763 -1.589 1.00 0.00 H new ATOM 0 HA PHE A 6 8.737 -6.159 -1.453 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.322 -7.223 0.276 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.486 -8.516 0.489 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.918 -4.914 1.039 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.346 -8.254 1.940 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.031 -3.613 2.861 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.459 -6.952 3.762 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.787 -4.648 4.202 1.00 0.00 H new ATOM 747 N ARG A 7 10.914 -8.486 -1.616 1.00 0.00 N ATOM 748 CA ARG A 7 12.335 -8.788 -1.654 1.00 0.00 C ATOM 749 C ARG A 7 13.079 -7.735 -2.478 1.00 0.00 C ATOM 750 O ARG A 7 14.308 -7.686 -2.462 1.00 0.00 O ATOM 751 CB ARG A 7 12.587 -10.170 -2.259 1.00 0.00 C ATOM 752 CG ARG A 7 12.042 -10.253 -3.686 1.00 0.00 C ATOM 753 CD ARG A 7 12.121 -11.685 -4.221 1.00 0.00 C ATOM 754 NE ARG A 7 11.492 -11.760 -5.559 1.00 0.00 N ATOM 755 CZ ARG A 7 10.182 -12.011 -5.766 1.00 0.00 C ATOM 756 NH1 ARG A 7 9.349 -12.211 -4.723 1.00 0.00 N ATOM 757 NH2 ARG A 7 9.727 -12.055 -7.004 1.00 0.00 N ATOM 0 H ARG A 7 10.314 -9.206 -2.019 1.00 0.00 H new ATOM 0 HA ARG A 7 12.704 -8.779 -0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.657 -10.380 -2.262 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.114 -10.933 -1.641 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.007 -9.911 -3.704 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.610 -9.587 -4.335 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.162 -12.003 -4.281 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.618 -12.367 -3.535 1.00 0.00 H new ATOM 0 HE ARG A 7 12.086 -11.613 -6.375 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.708 -12.173 -3.769 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.360 -12.400 -4.889 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.363 -11.901 -7.787 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.740 -12.244 -7.178 1.00 0.00 H new ATOM 770 N ASN A 8 12.304 -6.920 -3.177 1.00 0.00 N ATOM 771 CA ASN A 8 12.876 -5.871 -4.004 1.00 0.00 C ATOM 772 C ASN A 8 13.768 -4.976 -3.142 1.00 0.00 C ATOM 773 O ASN A 8 14.662 -4.305 -3.656 1.00 0.00 O ATOM 774 CB ASN A 8 11.781 -4.996 -4.618 1.00 0.00 C ATOM 775 CG ASN A 8 10.920 -4.350 -3.531 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.523 -4.978 -2.563 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.655 -3.064 -3.742 1.00 0.00 N ATOM 0 H ASN A 8 11.285 -6.964 -3.188 1.00 0.00 H new ATOM 0 HA ASN A 8 13.449 -6.345 -4.801 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.234 -4.221 -5.236 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.153 -5.600 -5.273 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.088 -2.544 -3.072 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.018 -2.598 -4.573 1.00 0.00 H new ATOM 784 N GLN A 9 13.494 -4.995 -1.846 1.00 0.00 N ATOM 785 CA GLN A 9 14.262 -4.193 -0.907 1.00 0.00 C ATOM 786 C GLN A 9 15.734 -4.608 -0.935 1.00 0.00 C ATOM 787 O GLN A 9 16.587 -3.921 -0.376 1.00 0.00 O ATOM 788 CB GLN A 9 13.687 -4.304 0.506 1.00 0.00 C ATOM 789 CG GLN A 9 12.335 -3.594 0.606 1.00 0.00 C ATOM 790 CD GLN A 9 12.454 -2.300 1.413 1.00 0.00 C ATOM 791 OE1 GLN A 9 13.398 -1.540 1.280 1.00 0.00 O ATOM 792 NE2 GLN A 9 11.445 -2.093 2.255 1.00 0.00 N ATOM 0 H GLN A 9 12.752 -5.552 -1.424 1.00 0.00 H new ATOM 0 HA GLN A 9 14.194 -3.148 -1.210 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.571 -5.354 0.774 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.384 -3.868 1.221 1.00 0.00 H new ATOM 0 HG2 GLN A 9 11.963 -3.370 -0.394 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.607 -4.255 1.077 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.685 -2.771 2.317 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.431 -1.257 2.839 1.00 0.00 H new ATOM 801 N ARG A 10 15.988 -5.731 -1.592 1.00 0.00 N ATOM 802 CA ARG A 10 17.342 -6.245 -1.699 1.00 0.00 C ATOM 803 C ARG A 10 18.169 -5.369 -2.642 1.00 0.00 C ATOM 804 O ARG A 10 19.367 -5.592 -2.812 1.00 0.00 O ATOM 805 CB ARG A 10 17.344 -7.684 -2.218 1.00 0.00 C ATOM 806 CG ARG A 10 16.927 -7.738 -3.689 1.00 0.00 C ATOM 807 CD ARG A 10 17.980 -8.459 -4.532 1.00 0.00 C ATOM 808 NE ARG A 10 19.216 -7.649 -4.599 1.00 0.00 N ATOM 809 CZ ARG A 10 20.307 -7.868 -3.834 1.00 0.00 C ATOM 810 NH1 ARG A 10 20.323 -8.877 -2.936 1.00 0.00 N ATOM 811 NH2 ARG A 10 21.357 -7.082 -3.977 1.00 0.00 N ATOM 0 H ARG A 10 15.278 -6.299 -2.055 1.00 0.00 H new ATOM 0 HA ARG A 10 17.783 -6.229 -0.702 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.339 -8.114 -2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.663 -8.290 -1.621 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.970 -8.251 -3.780 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.784 -6.726 -4.067 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.198 -9.435 -4.099 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.596 -8.635 -5.537 1.00 0.00 H new ATOM 0 HE ARG A 10 19.246 -6.877 -5.265 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.507 -9.480 -2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.151 -9.036 -2.362 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.337 -6.323 -4.658 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.189 -7.234 -3.407 1.00 0.00 H new ATOM 824 N LYS A 11 17.497 -4.390 -3.231 1.00 0.00 N ATOM 825 CA LYS A 11 18.155 -3.479 -4.152 1.00 0.00 C ATOM 826 C LYS A 11 17.896 -2.037 -3.710 1.00 0.00 C ATOM 827 O LYS A 11 17.649 -1.165 -4.540 1.00 0.00 O ATOM 828 CB LYS A 11 17.724 -3.768 -5.591 1.00 0.00 C ATOM 829 CG LYS A 11 18.276 -2.713 -6.551 1.00 0.00 C ATOM 830 CD LYS A 11 18.828 -3.364 -7.821 1.00 0.00 C ATOM 831 CE LYS A 11 18.949 -2.341 -8.953 1.00 0.00 C ATOM 832 NZ LYS A 11 20.259 -2.471 -9.632 1.00 0.00 N ATOM 0 H LYS A 11 16.504 -4.208 -3.088 1.00 0.00 H new ATOM 0 HA LYS A 11 19.234 -3.630 -4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.077 -4.756 -5.889 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.636 -3.786 -5.652 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.488 -2.007 -6.813 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.064 -2.144 -6.058 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.805 -3.801 -7.615 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.173 -4.179 -8.131 1.00 0.00 H new ATOM 0 HE2 LYS A 11 18.144 -2.489 -9.672 1.00 0.00 H new ATOM 0 HE3 LYS A 11 18.838 -1.333 -8.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.325 -1.770 -10.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.023 -2.307 -8.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 20.350 -3.427 -10.030 1.00 0.00 H new ATOM 845 N THR A 12 17.962 -1.833 -2.402 1.00 0.00 N ATOM 846 CA THR A 12 17.737 -0.511 -1.840 1.00 0.00 C ATOM 847 C THR A 12 16.666 0.233 -2.639 1.00 0.00 C ATOM 848 O THR A 12 16.852 1.393 -3.003 1.00 0.00 O ATOM 849 CB THR A 12 19.080 0.219 -1.797 1.00 0.00 C ATOM 850 OG1 THR A 12 18.894 1.231 -0.811 1.00 0.00 O ATOM 851 CG2 THR A 12 19.365 0.998 -3.083 1.00 0.00 C ATOM 0 H THR A 12 18.168 -2.559 -1.716 1.00 0.00 H new ATOM 0 HA THR A 12 17.352 -0.574 -0.822 1.00 0.00 H new ATOM 0 HB THR A 12 19.879 -0.502 -1.625 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.719 1.752 -0.717 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.330 1.497 -3.000 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.384 0.310 -3.928 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.584 1.742 -3.238 1.00 0.00 H new ATOM 859 N VAL A 13 15.568 -0.465 -2.890 1.00 0.00 N ATOM 860 CA VAL A 13 14.466 0.115 -3.639 1.00 0.00 C ATOM 861 C VAL A 13 14.292 1.579 -3.229 1.00 0.00 C ATOM 862 O VAL A 13 14.658 1.965 -2.120 1.00 0.00 O ATOM 863 CB VAL A 13 13.199 -0.718 -3.438 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.287 -2.043 -4.197 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.930 -0.955 -1.950 1.00 0.00 C ATOM 0 H VAL A 13 15.418 -1.428 -2.588 1.00 0.00 H new ATOM 0 HA VAL A 13 14.681 0.100 -4.708 1.00 0.00 H new ATOM 0 HB VAL A 13 12.359 -0.155 -3.845 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.373 -2.615 -4.037 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.409 -1.845 -5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.141 -2.614 -3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.024 -1.550 -1.834 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.772 -1.487 -1.508 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.802 0.003 -1.446 1.00 0.00 H new ATOM 875 N LYS A 14 13.731 2.355 -4.146 1.00 0.00 N ATOM 876 CA LYS A 14 13.504 3.767 -3.894 1.00 0.00 C ATOM 877 C LYS A 14 12.007 4.009 -3.685 1.00 0.00 C ATOM 878 O LYS A 14 11.179 3.437 -4.392 1.00 0.00 O ATOM 879 CB LYS A 14 14.114 4.617 -5.010 1.00 0.00 C ATOM 880 CG LYS A 14 13.309 4.479 -6.305 1.00 0.00 C ATOM 881 CD LYS A 14 13.390 5.760 -7.139 1.00 0.00 C ATOM 882 CE LYS A 14 14.599 5.730 -8.075 1.00 0.00 C ATOM 883 NZ LYS A 14 14.445 4.659 -9.086 1.00 0.00 N ATOM 0 H LYS A 14 13.427 2.032 -5.064 1.00 0.00 H new ATOM 0 HA LYS A 14 14.009 4.076 -2.979 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.140 5.663 -4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.145 4.310 -5.184 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.688 3.638 -6.886 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.268 4.260 -6.069 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.477 5.876 -7.723 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.459 6.624 -6.478 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.706 6.694 -8.572 1.00 0.00 H new ATOM 0 HE3 LYS A 14 15.509 5.566 -7.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.934 4.935 -9.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 14.858 3.776 -8.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.435 4.512 -9.285 1.00 0.00 H new ATOM 896 N CYS A 15 11.707 4.856 -2.711 1.00 0.00 N ATOM 897 CA CYS A 15 10.325 5.180 -2.401 1.00 0.00 C ATOM 898 C CYS A 15 9.814 6.163 -3.455 1.00 0.00 C ATOM 899 O CYS A 15 10.269 7.305 -3.517 1.00 0.00 O ATOM 900 CB CYS A 15 10.180 5.737 -0.983 1.00 0.00 C ATOM 901 SG CYS A 15 8.412 6.015 -0.599 1.00 0.00 S ATOM 0 H CYS A 15 12.397 5.327 -2.126 1.00 0.00 H new ATOM 0 HA CYS A 15 9.721 4.273 -2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.612 5.041 -0.264 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.732 6.672 -0.892 1.00 0.00 H new ATOM 0 HG CYS A 15 8.277 6.257 0.671 1.00 0.00 H new ATOM 906 N PHE A 16 8.875 5.686 -4.259 1.00 0.00 N ATOM 907 CA PHE A 16 8.297 6.509 -5.307 1.00 0.00 C ATOM 908 C PHE A 16 7.292 7.507 -4.729 1.00 0.00 C ATOM 909 O PHE A 16 6.597 8.197 -5.474 1.00 0.00 O ATOM 910 CB PHE A 16 7.567 5.566 -6.265 1.00 0.00 C ATOM 911 CG PHE A 16 8.486 4.861 -7.265 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.467 5.560 -7.897 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.321 3.535 -7.523 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.319 4.906 -8.824 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.174 2.882 -8.450 1.00 0.00 C ATOM 916 CZ PHE A 16 10.155 3.581 -9.083 1.00 0.00 C ATOM 0 H PHE A 16 8.500 4.739 -4.205 1.00 0.00 H new ATOM 0 HA PHE A 16 9.081 7.074 -5.811 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.035 4.813 -5.683 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.816 6.133 -6.815 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.597 6.613 -7.693 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.541 2.980 -7.022 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.099 5.461 -9.325 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.045 1.829 -8.653 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.803 3.084 -9.790 1.00 0.00 H new ATOM 926 N ASN A 17 7.247 7.554 -3.406 1.00 0.00 N ATOM 927 CA ASN A 17 6.339 8.457 -2.719 1.00 0.00 C ATOM 928 C ASN A 17 7.113 9.687 -2.243 1.00 0.00 C ATOM 929 O ASN A 17 6.785 10.814 -2.612 1.00 0.00 O ATOM 930 CB ASN A 17 5.718 7.785 -1.493 1.00 0.00 C ATOM 931 CG ASN A 17 4.396 8.456 -1.112 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.718 9.060 -1.927 1.00 0.00 O ATOM 933 ND2 ASN A 17 4.068 8.315 0.169 1.00 0.00 N ATOM 0 H ASN A 17 7.825 6.981 -2.791 1.00 0.00 H new ATOM 0 HA ASN A 17 5.549 8.736 -3.416 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.548 6.728 -1.700 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.412 7.838 -0.654 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.203 8.725 0.522 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.681 7.797 0.798 1.00 0.00 H new ATOM 940 N CYS A 18 8.127 9.431 -1.429 1.00 0.00 N ATOM 941 CA CYS A 18 8.951 10.504 -0.898 1.00 0.00 C ATOM 942 C CYS A 18 10.174 10.663 -1.803 1.00 0.00 C ATOM 943 O CYS A 18 10.572 11.782 -2.124 1.00 0.00 O ATOM 944 CB CYS A 18 9.347 10.246 0.557 1.00 0.00 C ATOM 945 SG CYS A 18 10.226 8.647 0.693 1.00 0.00 S ATOM 0 H CYS A 18 8.397 8.496 -1.124 1.00 0.00 H new ATOM 0 HA CYS A 18 8.382 11.434 -0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.985 11.053 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.458 10.237 1.188 1.00 0.00 H new ATOM 0 HG CYS A 18 9.426 7.682 0.349 1.00 0.00 H new ATOM 950 N GLY A 19 10.736 9.527 -2.190 1.00 0.00 N ATOM 951 CA GLY A 19 11.906 9.527 -3.051 1.00 0.00 C ATOM 952 C GLY A 19 13.165 9.154 -2.266 1.00 0.00 C ATOM 953 O GLY A 19 14.268 9.570 -2.621 1.00 0.00 O ATOM 0 H GLY A 19 10.403 8.601 -1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.760 8.821 -3.868 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.032 10.512 -3.500 1.00 0.00 H new ATOM 957 N LYS A 20 12.959 8.377 -1.214 1.00 0.00 N ATOM 958 CA LYS A 20 14.064 7.944 -0.375 1.00 0.00 C ATOM 959 C LYS A 20 14.270 6.438 -0.546 1.00 0.00 C ATOM 960 O LYS A 20 13.303 5.682 -0.638 1.00 0.00 O ATOM 961 CB LYS A 20 13.834 8.372 1.076 1.00 0.00 C ATOM 962 CG LYS A 20 14.771 9.519 1.464 1.00 0.00 C ATOM 963 CD LYS A 20 15.088 9.486 2.961 1.00 0.00 C ATOM 964 CE LYS A 20 16.593 9.356 3.200 1.00 0.00 C ATOM 965 NZ LYS A 20 16.917 9.615 4.620 1.00 0.00 N ATOM 0 H LYS A 20 12.043 8.035 -0.923 1.00 0.00 H new ATOM 0 HA LYS A 20 14.990 8.429 -0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.798 8.684 1.207 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.998 7.523 1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.696 9.448 0.891 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.310 10.473 1.207 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.718 10.395 3.435 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.568 8.649 3.428 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.926 8.356 2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.130 10.060 2.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.943 9.523 4.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.617 10.578 4.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.419 8.927 5.221 1.00 0.00 H new ATOM 978 N GLU A 21 15.535 6.046 -0.585 1.00 0.00 N ATOM 979 CA GLU A 21 15.879 4.644 -0.744 1.00 0.00 C ATOM 980 C GLU A 21 15.872 3.938 0.614 1.00 0.00 C ATOM 981 O GLU A 21 16.292 4.512 1.617 1.00 0.00 O ATOM 982 CB GLU A 21 17.236 4.488 -1.436 1.00 0.00 C ATOM 983 CG GLU A 21 17.082 4.527 -2.958 1.00 0.00 C ATOM 984 CD GLU A 21 18.054 5.532 -3.580 1.00 0.00 C ATOM 985 OE1 GLU A 21 17.642 6.638 -3.961 1.00 0.00 O ATOM 986 OE2 GLU A 21 19.277 5.130 -3.661 1.00 0.00 O ATOM 0 H GLU A 21 16.334 6.675 -0.509 1.00 0.00 H new ATOM 0 HA GLU A 21 15.127 4.175 -1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.906 5.285 -1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.695 3.545 -1.137 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.264 3.535 -3.371 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.058 4.797 -3.217 1.00 0.00 H new ATOM 994 N GLY A 22 15.391 2.704 0.600 1.00 0.00 N ATOM 995 CA GLY A 22 15.322 1.914 1.818 1.00 0.00 C ATOM 996 C GLY A 22 13.904 1.391 2.054 1.00 0.00 C ATOM 997 O GLY A 22 13.689 0.536 2.912 1.00 0.00 O ATOM 0 H GLY A 22 15.045 2.231 -0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.016 1.076 1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.635 2.521 2.667 1.00 0.00 H new ATOM 1001 N HIS A 23 12.974 1.925 1.277 1.00 0.00 N ATOM 1002 CA HIS A 23 11.582 1.523 1.391 1.00 0.00 C ATOM 1003 C HIS A 23 10.810 1.993 0.157 1.00 0.00 C ATOM 1004 O HIS A 23 11.218 2.942 -0.511 1.00 0.00 O ATOM 1005 CB HIS A 23 10.976 2.031 2.701 1.00 0.00 C ATOM 1006 CG HIS A 23 10.583 3.489 2.670 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.428 4.502 3.091 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.430 4.094 2.265 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.801 5.659 2.942 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.562 5.404 2.430 1.00 0.00 N ATOM 0 H HIS A 23 13.157 2.633 0.566 1.00 0.00 H new ATOM 0 HA HIS A 23 11.514 0.436 1.426 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.096 1.433 2.939 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.694 1.876 3.506 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.373 4.378 3.454 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.557 3.592 1.876 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.200 6.633 3.183 1.00 0.00 H new ATOM 1018 N ILE A 24 9.707 1.307 -0.108 1.00 0.00 N ATOM 1019 CA ILE A 24 8.874 1.644 -1.250 1.00 0.00 C ATOM 1020 C ILE A 24 7.599 2.335 -0.760 1.00 0.00 C ATOM 1021 O ILE A 24 7.234 2.214 0.409 1.00 0.00 O ATOM 1022 CB ILE A 24 8.610 0.401 -2.104 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.634 -0.547 -1.405 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.919 -0.296 -2.477 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.234 -1.700 -2.329 1.00 0.00 C ATOM 0 H ILE A 24 9.371 0.520 0.448 1.00 0.00 H new ATOM 0 HA ILE A 24 9.388 2.349 -1.903 1.00 0.00 H new ATOM 0 HB ILE A 24 8.139 0.719 -3.034 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.092 -0.944 -0.499 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.745 0.003 -1.097 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.703 -1.176 -3.083 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.548 0.390 -3.044 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.441 -0.600 -1.570 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.540 -2.360 -1.808 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.754 -1.301 -3.222 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.123 -2.262 -2.615 1.00 0.00 H new ATOM 1037 N ALA A 25 6.959 3.044 -1.678 1.00 0.00 N ATOM 1038 CA ALA A 25 5.733 3.754 -1.354 1.00 0.00 C ATOM 1039 C ALA A 25 4.788 2.816 -0.603 1.00 0.00 C ATOM 1040 O ALA A 25 4.065 3.244 0.295 1.00 0.00 O ATOM 1041 CB ALA A 25 5.109 4.308 -2.637 1.00 0.00 C ATOM 0 H ALA A 25 7.266 3.142 -2.646 1.00 0.00 H new ATOM 0 HA ALA A 25 5.942 4.602 -0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.189 4.840 -2.394 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.809 4.993 -3.116 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.883 3.486 -3.316 1.00 0.00 H new ATOM 1047 N LYS A 26 4.823 1.551 -1.000 1.00 0.00 N ATOM 1048 CA LYS A 26 3.977 0.548 -0.375 1.00 0.00 C ATOM 1049 C LYS A 26 4.307 0.466 1.117 1.00 0.00 C ATOM 1050 O LYS A 26 3.407 0.458 1.956 1.00 0.00 O ATOM 1051 CB LYS A 26 4.104 -0.790 -1.106 1.00 0.00 C ATOM 1052 CG LYS A 26 3.892 -0.614 -2.612 1.00 0.00 C ATOM 1053 CD LYS A 26 2.439 -0.896 -2.996 1.00 0.00 C ATOM 1054 CE LYS A 26 2.345 -2.089 -3.950 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.930 -2.408 -4.244 1.00 0.00 N ATOM 0 H LYS A 26 5.423 1.199 -1.746 1.00 0.00 H new ATOM 0 HA LYS A 26 2.928 0.832 -0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.090 -1.217 -0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.372 -1.495 -0.712 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.159 0.402 -2.904 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.554 -1.287 -3.157 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.854 -1.097 -2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.006 -0.014 -3.468 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.873 -1.864 -4.877 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.835 -2.956 -3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.885 -3.220 -4.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.436 -2.644 -3.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.473 -1.585 -4.687 1.00 0.00 H new ATOM 1068 N ASN A 27 5.598 0.407 1.403 1.00 0.00 N ATOM 1069 CA ASN A 27 6.058 0.327 2.780 1.00 0.00 C ATOM 1070 C ASN A 27 6.365 1.736 3.294 1.00 0.00 C ATOM 1071 O ASN A 27 7.008 1.895 4.330 1.00 0.00 O ATOM 1072 CB ASN A 27 7.338 -0.505 2.886 1.00 0.00 C ATOM 1073 CG ASN A 27 7.048 -1.989 2.656 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.110 -2.807 3.560 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.728 -2.290 1.401 1.00 0.00 N ATOM 0 H ASN A 27 6.342 0.413 0.705 1.00 0.00 H new ATOM 0 HA ASN A 27 5.272 -0.144 3.371 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.065 -0.155 2.153 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.785 -0.367 3.870 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.516 -3.255 1.146 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.695 -1.556 0.693 1.00 0.00 H new ATOM 1082 N CYS A 28 5.890 2.721 2.545 1.00 0.00 N ATOM 1083 CA CYS A 28 6.106 4.109 2.912 1.00 0.00 C ATOM 1084 C CYS A 28 5.004 4.525 3.890 1.00 0.00 C ATOM 1085 O CYS A 28 3.833 4.215 3.678 1.00 0.00 O ATOM 1086 CB CYS A 28 6.150 5.019 1.683 1.00 0.00 C ATOM 1087 SG CYS A 28 6.520 6.738 2.189 1.00 0.00 S ATOM 0 H CYS A 28 5.357 2.584 1.686 1.00 0.00 H new ATOM 0 HA CYS A 28 7.078 4.213 3.395 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.909 4.665 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.195 4.983 1.159 1.00 0.00 H new ATOM 0 HG CYS A 28 7.783 6.842 2.480 1.00 0.00 H new ATOM 1092 N ARG A 29 5.420 5.220 4.939 1.00 0.00 N ATOM 1093 CA ARG A 29 4.483 5.681 5.950 1.00 0.00 C ATOM 1094 C ARG A 29 3.710 6.898 5.440 1.00 0.00 C ATOM 1095 O ARG A 29 2.552 7.099 5.804 1.00 0.00 O ATOM 1096 CB ARG A 29 5.209 6.051 7.244 1.00 0.00 C ATOM 1097 CG ARG A 29 4.296 5.859 8.458 1.00 0.00 C ATOM 1098 CD ARG A 29 5.115 5.741 9.746 1.00 0.00 C ATOM 1099 NE ARG A 29 4.596 6.684 10.761 1.00 0.00 N ATOM 1100 CZ ARG A 29 4.973 7.977 10.856 1.00 0.00 C ATOM 1101 NH1 ARG A 29 5.874 8.493 9.995 1.00 0.00 N ATOM 1102 NH2 ARG A 29 4.445 8.730 11.804 1.00 0.00 N ATOM 0 H ARG A 29 6.393 5.475 5.111 1.00 0.00 H new ATOM 0 HA ARG A 29 3.789 4.866 6.157 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.101 5.434 7.354 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.542 7.088 7.195 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.607 6.700 8.536 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.690 4.963 8.324 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.066 4.721 10.126 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.164 5.955 9.541 1.00 0.00 H new ATOM 0 HE ARG A 29 3.910 6.335 11.431 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.276 7.905 9.265 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.153 9.471 10.074 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.763 8.333 12.450 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.719 9.709 11.890 1.00 0.00 H new ATOM 1115 N ALA A 30 4.380 7.679 4.606 1.00 0.00 N ATOM 1116 CA ALA A 30 3.770 8.872 4.043 1.00 0.00 C ATOM 1117 C ALA A 30 2.510 8.479 3.271 1.00 0.00 C ATOM 1118 O ALA A 30 2.388 7.345 2.810 1.00 0.00 O ATOM 1119 CB ALA A 30 4.789 9.600 3.165 1.00 0.00 C ATOM 0 H ALA A 30 5.340 7.509 4.306 1.00 0.00 H new ATOM 0 HA ALA A 30 3.471 9.560 4.834 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.332 10.495 2.743 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.652 9.883 3.768 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.110 8.941 2.358 1.00 0.00 H new ATOM 1125 N PRO A 31 1.579 9.463 3.151 1.00 0.00 N ATOM 1126 CA PRO A 31 0.332 9.231 2.443 1.00 0.00 C ATOM 1127 C PRO A 31 0.556 9.212 0.929 1.00 0.00 C ATOM 1128 O PRO A 31 1.509 9.809 0.432 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.591 10.353 2.893 1.00 0.00 C ATOM 1130 CG PRO A 31 0.314 11.429 3.470 1.00 0.00 C ATOM 1131 CD PRO A 31 1.689 10.818 3.685 1.00 0.00 C ATOM 0 HA PRO A 31 -0.105 8.259 2.669 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.173 10.739 2.056 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.302 9.999 3.639 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.376 12.279 2.791 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.089 11.802 4.412 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.461 11.387 3.166 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.957 10.807 4.742 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.338 8.518 0.240 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.250 8.413 -1.206 1.00 0.00 C ATOM 1141 C ARG A 32 -0.224 9.805 -1.840 1.00 0.00 C ATOM 1142 O ARG A 32 -1.264 10.449 -1.976 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.431 7.624 -1.775 1.00 0.00 C ATOM 1144 CG ARG A 32 -0.955 6.561 -2.766 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.528 5.285 -2.039 1.00 0.00 C ATOM 1146 NE ARG A 32 0.923 5.330 -1.745 1.00 0.00 N ATOM 1147 CZ ARG A 32 1.442 5.659 -0.544 1.00 0.00 C ATOM 1148 NH1 ARG A 32 0.632 5.977 0.489 1.00 0.00 N ATOM 1149 NH2 ARG A 32 2.753 5.668 -0.394 1.00 0.00 N ATOM 0 H ARG A 32 -1.127 8.023 0.657 1.00 0.00 H new ATOM 0 HA ARG A 32 0.673 7.885 -1.443 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.980 7.148 -0.962 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.122 8.305 -2.271 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.754 6.332 -3.471 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.119 6.949 -3.348 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.092 5.179 -1.112 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.756 4.413 -2.653 1.00 0.00 H new ATOM 0 HE ARG A 32 1.571 5.098 -2.498 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.380 5.970 0.364 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.033 6.225 1.394 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.358 5.428 -1.180 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.161 5.915 0.508 1.00 0.00 H new ATOM 1162 N LYS A 33 0.974 10.231 -2.210 1.00 0.00 N ATOM 1163 CA LYS A 33 1.149 11.535 -2.825 1.00 0.00 C ATOM 1164 C LYS A 33 1.847 11.369 -4.176 1.00 0.00 C ATOM 1165 O LYS A 33 2.177 10.251 -4.574 1.00 0.00 O ATOM 1166 CB LYS A 33 1.876 12.485 -1.871 1.00 0.00 C ATOM 1167 CG LYS A 33 3.336 12.066 -1.686 1.00 0.00 C ATOM 1168 CD LYS A 33 4.185 13.239 -1.194 1.00 0.00 C ATOM 1169 CE LYS A 33 4.945 12.869 0.081 1.00 0.00 C ATOM 1170 NZ LYS A 33 6.372 13.239 -0.039 1.00 0.00 N ATOM 0 H LYS A 33 1.834 9.695 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 33 0.181 11.995 -3.021 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.833 13.502 -2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.371 12.493 -0.905 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.395 11.245 -0.971 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.734 11.695 -2.631 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.891 13.532 -1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.545 14.101 -1.003 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.502 13.379 0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.855 11.799 0.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.904 12.832 0.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.752 12.871 -0.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.465 14.275 -0.024 1.00 0.00 H new ATOM 1183 N LYS A 34 2.052 12.494 -4.844 1.00 0.00 N ATOM 1184 CA LYS A 34 2.706 12.485 -6.142 1.00 0.00 C ATOM 1185 C LYS A 34 3.557 13.749 -6.288 1.00 0.00 C ATOM 1186 O LYS A 34 3.437 14.471 -7.276 1.00 0.00 O ATOM 1187 CB LYS A 34 1.676 12.305 -7.259 1.00 0.00 C ATOM 1188 CG LYS A 34 1.193 10.855 -7.330 1.00 0.00 C ATOM 1189 CD LYS A 34 0.448 10.590 -8.640 1.00 0.00 C ATOM 1190 CE LYS A 34 0.624 9.137 -9.087 1.00 0.00 C ATOM 1191 NZ LYS A 34 1.233 9.080 -10.435 1.00 0.00 N ATOM 0 H LYS A 34 1.777 13.418 -4.511 1.00 0.00 H new ATOM 0 HA LYS A 34 3.382 11.634 -6.223 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.827 12.967 -7.086 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.116 12.593 -8.214 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.045 10.180 -7.249 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.537 10.644 -6.485 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.612 10.808 -8.510 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.819 11.260 -9.415 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.254 8.605 -8.374 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.343 8.633 -9.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.346 8.087 -10.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.618 9.570 -11.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.164 9.542 -10.415 1.00 0.00 H new ATOM 1204 N GLY A 35 4.396 13.977 -5.288 1.00 0.00 N ATOM 1205 CA GLY A 35 5.266 15.141 -5.294 1.00 0.00 C ATOM 1206 C GLY A 35 6.652 14.786 -5.836 1.00 0.00 C ATOM 1207 O GLY A 35 7.307 13.875 -5.331 1.00 0.00 O ATOM 0 H GLY A 35 4.492 13.376 -4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.823 15.928 -5.905 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.357 15.537 -4.282 1.00 0.00 H new ATOM 1211 N CYS A 36 7.059 15.525 -6.858 1.00 0.00 N ATOM 1212 CA CYS A 36 8.356 15.300 -7.475 1.00 0.00 C ATOM 1213 C CYS A 36 9.438 15.557 -6.424 1.00 0.00 C ATOM 1214 O CYS A 36 9.549 16.664 -5.898 1.00 0.00 O ATOM 1215 CB CYS A 36 8.549 16.171 -8.717 1.00 0.00 C ATOM 1216 SG CYS A 36 10.233 15.932 -9.392 1.00 0.00 S ATOM 0 H CYS A 36 6.514 16.280 -7.274 1.00 0.00 H new ATOM 0 HA CYS A 36 8.424 14.269 -7.821 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.806 15.913 -9.471 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.395 17.220 -8.463 1.00 0.00 H new ATOM 0 HG CYS A 36 10.214 16.110 -10.680 1.00 0.00 H new ATOM 1221 N TRP A 37 10.209 14.515 -6.149 1.00 0.00 N ATOM 1222 CA TRP A 37 11.279 14.613 -5.171 1.00 0.00 C ATOM 1223 C TRP A 37 12.526 15.139 -5.885 1.00 0.00 C ATOM 1224 O TRP A 37 13.647 14.778 -5.531 1.00 0.00 O ATOM 1225 CB TRP A 37 11.511 13.270 -4.475 1.00 0.00 C ATOM 1226 CG TRP A 37 10.552 12.165 -4.920 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.293 11.950 -4.514 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.828 11.124 -5.883 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.740 10.852 -5.140 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.703 10.334 -5.999 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.990 10.860 -6.630 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.628 9.227 -6.853 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.898 9.750 -7.478 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.774 8.944 -7.607 1.00 0.00 C ATOM 0 H TRP A 37 10.114 13.599 -6.587 1.00 0.00 H new ATOM 0 HA TRP A 37 11.012 15.310 -4.377 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.535 12.946 -4.664 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.414 13.409 -3.398 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.776 12.560 -3.788 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.798 10.487 -4.999 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.882 11.465 -6.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.735 8.624 -6.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.763 9.502 -8.075 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.784 8.104 -8.285 1.00 0.00 H new ATOM 1245 N LYS A 38 12.288 15.985 -6.877 1.00 0.00 N ATOM 1246 CA LYS A 38 13.379 16.564 -7.644 1.00 0.00 C ATOM 1247 C LYS A 38 13.228 18.087 -7.665 1.00 0.00 C ATOM 1248 O LYS A 38 14.192 18.812 -7.423 1.00 0.00 O ATOM 1249 CB LYS A 38 13.448 15.935 -9.036 1.00 0.00 C ATOM 1250 CG LYS A 38 14.897 15.642 -9.434 1.00 0.00 C ATOM 1251 CD LYS A 38 15.206 16.198 -10.825 1.00 0.00 C ATOM 1252 CE LYS A 38 16.186 15.291 -11.572 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.581 15.612 -11.193 1.00 0.00 N ATOM 0 H LYS A 38 11.357 16.283 -7.167 1.00 0.00 H new ATOM 0 HA LYS A 38 14.336 16.343 -7.172 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.869 15.012 -9.051 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.995 16.607 -9.765 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.575 16.083 -8.703 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.071 14.566 -9.422 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.283 16.291 -11.397 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.628 17.199 -10.735 1.00 0.00 H new ATOM 0 HE2 LYS A 38 15.972 14.247 -11.343 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.057 15.414 -12.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.233 14.988 -11.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.787 16.603 -11.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.704 15.472 -10.170 1.00 0.00 H new ATOM 1266 N CYS A 39 12.012 18.525 -7.956 1.00 0.00 N ATOM 1267 CA CYS A 39 11.724 19.948 -8.013 1.00 0.00 C ATOM 1268 C CYS A 39 10.850 20.309 -6.810 1.00 0.00 C ATOM 1269 O CYS A 39 10.936 21.418 -6.285 1.00 0.00 O ATOM 1270 CB CYS A 39 11.063 20.340 -9.336 1.00 0.00 C ATOM 1271 SG CYS A 39 9.612 19.273 -9.651 1.00 0.00 S ATOM 0 H CYS A 39 11.215 17.920 -8.155 1.00 0.00 H new ATOM 0 HA CYS A 39 12.656 20.512 -7.968 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.756 21.385 -9.303 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.779 20.244 -10.152 1.00 0.00 H new ATOM 0 HG CYS A 39 9.992 18.032 -9.717 1.00 0.00 H new ATOM 1276 N GLY A 40 10.027 19.352 -6.409 1.00 0.00 N ATOM 1277 CA GLY A 40 9.137 19.554 -5.277 1.00 0.00 C ATOM 1278 C GLY A 40 7.749 19.998 -5.745 1.00 0.00 C ATOM 1279 O GLY A 40 6.999 20.604 -4.982 1.00 0.00 O ATOM 0 H GLY A 40 9.957 18.434 -6.848 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.054 18.630 -4.705 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.557 20.305 -4.609 1.00 0.00 H new ATOM 1283 N LYS A 41 7.451 19.680 -6.995 1.00 0.00 N ATOM 1284 CA LYS A 41 6.167 20.039 -7.573 1.00 0.00 C ATOM 1285 C LYS A 41 5.210 18.850 -7.460 1.00 0.00 C ATOM 1286 O LYS A 41 5.551 17.736 -7.853 1.00 0.00 O ATOM 1287 CB LYS A 41 6.347 20.549 -9.005 1.00 0.00 C ATOM 1288 CG LYS A 41 5.643 21.892 -9.201 1.00 0.00 C ATOM 1289 CD LYS A 41 4.836 21.904 -10.500 1.00 0.00 C ATOM 1290 CE LYS A 41 4.822 23.301 -11.125 1.00 0.00 C ATOM 1291 NZ LYS A 41 3.550 23.993 -10.818 1.00 0.00 N ATOM 0 H LYS A 41 8.077 19.177 -7.625 1.00 0.00 H new ATOM 0 HA LYS A 41 5.718 20.864 -7.019 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.409 20.655 -9.226 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.947 19.819 -9.708 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.982 22.087 -8.356 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.381 22.694 -9.220 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.264 21.191 -11.205 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.814 21.581 -10.300 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.661 23.884 -10.745 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.950 23.224 -12.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.557 24.939 -11.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.755 23.443 -11.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.444 24.083 -9.787 1.00 0.00 H new ATOM 1304 N GLU A 42 4.033 19.129 -6.918 1.00 0.00 N ATOM 1305 CA GLU A 42 3.026 18.096 -6.748 1.00 0.00 C ATOM 1306 C GLU A 42 2.148 17.998 -7.997 1.00 0.00 C ATOM 1307 O GLU A 42 1.455 18.952 -8.350 1.00 0.00 O ATOM 1308 CB GLU A 42 2.178 18.358 -5.501 1.00 0.00 C ATOM 1309 CG GLU A 42 1.349 19.634 -5.661 1.00 0.00 C ATOM 1310 CD GLU A 42 1.469 20.524 -4.423 1.00 0.00 C ATOM 1311 OE1 GLU A 42 2.436 20.395 -3.657 1.00 0.00 O ATOM 1312 OE2 GLU A 42 0.512 21.376 -4.268 1.00 0.00 O ATOM 0 H GLU A 42 3.755 20.054 -6.591 1.00 0.00 H new ATOM 0 HA GLU A 42 3.533 17.141 -6.609 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.517 17.510 -5.322 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.825 18.447 -4.629 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.685 20.182 -6.541 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.303 19.374 -5.827 1.00 0.00 H new ATOM 1320 N GLY A 43 2.207 16.838 -8.634 1.00 0.00 N ATOM 1321 CA GLY A 43 1.426 16.603 -9.837 1.00 0.00 C ATOM 1322 C GLY A 43 2.194 15.724 -10.825 1.00 0.00 C ATOM 1323 O GLY A 43 1.662 14.731 -11.322 1.00 0.00 O ATOM 0 H GLY A 43 2.784 16.050 -8.340 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.483 16.123 -9.575 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.180 17.555 -10.307 1.00 0.00 H new ATOM 1327 N HIS A 44 3.432 16.120 -11.084 1.00 0.00 N ATOM 1328 CA HIS A 44 4.278 15.380 -12.004 1.00 0.00 C ATOM 1329 C HIS A 44 5.252 14.503 -11.215 1.00 0.00 C ATOM 1330 O HIS A 44 5.196 14.456 -9.987 1.00 0.00 O ATOM 1331 CB HIS A 44 4.986 16.329 -12.973 1.00 0.00 C ATOM 1332 CG HIS A 44 6.158 17.064 -12.367 1.00 0.00 C ATOM 1333 ND1 HIS A 44 6.053 18.340 -11.842 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.459 16.688 -12.208 1.00 0.00 C ATOM 1335 CE1 HIS A 44 7.243 18.707 -11.391 1.00 0.00 C ATOM 1336 NE2 HIS A 44 8.114 17.682 -11.618 1.00 0.00 N ATOM 0 H HIS A 44 3.869 16.944 -10.672 1.00 0.00 H new ATOM 0 HA HIS A 44 3.664 14.719 -12.616 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.334 15.759 -13.834 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.265 17.058 -13.343 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.885 15.743 -12.510 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.482 19.652 -10.925 1.00 0.00 H new ATOM 0 HE2 HIS A 44 9.105 17.679 -11.375 1.00 0.00 H new ATOM 1344 N GLN A 45 6.123 13.831 -11.952 1.00 0.00 N ATOM 1345 CA GLN A 45 7.108 12.957 -11.336 1.00 0.00 C ATOM 1346 C GLN A 45 8.482 13.175 -11.974 1.00 0.00 C ATOM 1347 O GLN A 45 8.578 13.673 -13.095 1.00 0.00 O ATOM 1348 CB GLN A 45 6.683 11.492 -11.439 1.00 0.00 C ATOM 1349 CG GLN A 45 6.833 10.976 -12.870 1.00 0.00 C ATOM 1350 CD GLN A 45 5.689 10.026 -13.234 1.00 0.00 C ATOM 1351 OE1 GLN A 45 4.525 10.291 -12.985 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.084 8.907 -13.835 1.00 0.00 N ATOM 0 H GLN A 45 6.168 13.874 -12.970 1.00 0.00 H new ATOM 0 HA GLN A 45 7.175 13.207 -10.277 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.289 10.886 -10.765 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.647 11.387 -11.118 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.847 11.817 -13.564 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.787 10.459 -12.976 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.075 8.747 -14.014 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.396 8.209 -14.117 1.00 0.00 H new ATOM 1361 N MET A 46 9.511 12.791 -11.232 1.00 0.00 N ATOM 1362 CA MET A 46 10.875 12.938 -11.711 1.00 0.00 C ATOM 1363 C MET A 46 11.038 12.315 -13.100 1.00 0.00 C ATOM 1364 O MET A 46 11.706 12.882 -13.963 1.00 0.00 O ATOM 1365 CB MET A 46 11.835 12.261 -10.732 1.00 0.00 C ATOM 1366 CG MET A 46 13.287 12.427 -11.185 1.00 0.00 C ATOM 1367 SD MET A 46 13.906 10.881 -11.830 1.00 0.00 S ATOM 1368 CE MET A 46 14.547 10.155 -10.331 1.00 0.00 C ATOM 0 H MET A 46 9.427 12.378 -10.303 1.00 0.00 H new ATOM 0 HA MET A 46 11.104 14.001 -11.781 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.709 12.690 -9.738 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.593 11.201 -10.654 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.352 13.201 -11.949 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.903 12.754 -10.347 1.00 0.00 H new ATOM 0 HE1 MET A 46 14.398 9.076 -10.357 1.00 0.00 H new ATOM 0 HE2 MET A 46 15.612 10.372 -10.248 1.00 0.00 H new ATOM 0 HE3 MET A 46 14.023 10.573 -9.471 1.00 0.00 H new ATOM 1378 N LYS A 47 10.417 11.157 -13.270 1.00 0.00 N ATOM 1379 CA LYS A 47 10.485 10.452 -14.539 1.00 0.00 C ATOM 1380 C LYS A 47 10.026 11.383 -15.662 1.00 0.00 C ATOM 1381 O LYS A 47 10.526 11.303 -16.783 1.00 0.00 O ATOM 1382 CB LYS A 47 9.698 9.142 -14.466 1.00 0.00 C ATOM 1383 CG LYS A 47 10.429 8.020 -15.208 1.00 0.00 C ATOM 1384 CD LYS A 47 9.679 7.628 -16.482 1.00 0.00 C ATOM 1385 CE LYS A 47 8.477 6.740 -16.160 1.00 0.00 C ATOM 1386 NZ LYS A 47 8.020 6.024 -17.372 1.00 0.00 N ATOM 0 H LYS A 47 9.865 10.690 -12.551 1.00 0.00 H new ATOM 0 HA LYS A 47 11.514 10.168 -14.762 1.00 0.00 H new ATOM 0 HB2 LYS A 47 9.553 8.859 -13.424 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.708 9.284 -14.899 1.00 0.00 H new ATOM 0 HG2 LYS A 47 11.439 8.344 -15.461 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.526 7.151 -14.557 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.343 8.526 -17.001 1.00 0.00 H new ATOM 0 HD3 LYS A 47 10.353 7.102 -17.158 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.746 6.021 -15.386 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.665 7.348 -15.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 7.203 5.426 -17.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.744 6.714 -18.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.791 5.428 -17.735 1.00 0.00 H new ATOM 1399 N ASP A 48 9.081 12.246 -15.322 1.00 0.00 N ATOM 1400 CA ASP A 48 8.548 13.193 -16.287 1.00 0.00 C ATOM 1401 C ASP A 48 8.687 14.612 -15.733 1.00 0.00 C ATOM 1402 O ASP A 48 7.788 15.436 -15.895 1.00 0.00 O ATOM 1403 CB ASP A 48 7.064 12.932 -16.554 1.00 0.00 C ATOM 1404 CG ASP A 48 6.775 11.867 -17.613 1.00 0.00 C ATOM 1405 OD1 ASP A 48 7.564 11.667 -18.549 1.00 0.00 O ATOM 1406 OD2 ASP A 48 5.673 11.219 -17.448 1.00 0.00 O ATOM 0 H ASP A 48 8.670 12.310 -14.391 1.00 0.00 H new ATOM 0 HA ASP A 48 9.107 13.078 -17.216 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.590 12.632 -15.620 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.596 13.867 -16.863 1.00 0.00 H new ATOM 1412 N CYS A 49 9.821 14.854 -15.090 1.00 0.00 N ATOM 1413 CA CYS A 49 10.088 16.160 -14.512 1.00 0.00 C ATOM 1414 C CYS A 49 9.980 17.209 -15.621 1.00 0.00 C ATOM 1415 O CYS A 49 10.804 17.241 -16.532 1.00 0.00 O ATOM 1416 CB CYS A 49 11.452 16.203 -13.818 1.00 0.00 C ATOM 1417 SG CYS A 49 11.624 17.759 -12.872 1.00 0.00 S ATOM 0 H CYS A 49 10.564 14.168 -14.957 1.00 0.00 H new ATOM 0 HA CYS A 49 9.351 16.374 -13.738 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.556 15.348 -13.150 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.248 16.128 -14.558 1.00 0.00 H new ATOM 0 HG CYS A 49 12.784 17.784 -12.285 1.00 0.00 H new ATOM 1422 N THR A 50 8.953 18.040 -15.507 1.00 0.00 N ATOM 1423 CA THR A 50 8.726 19.087 -16.488 1.00 0.00 C ATOM 1424 C THR A 50 9.735 20.221 -16.302 1.00 0.00 C ATOM 1425 O THR A 50 9.732 21.191 -17.058 1.00 0.00 O ATOM 1426 CB THR A 50 7.271 19.542 -16.365 1.00 0.00 C ATOM 1427 OG1 THR A 50 7.110 20.481 -17.425 1.00 0.00 O ATOM 1428 CG2 THR A 50 7.020 20.364 -15.099 1.00 0.00 C ATOM 0 H THR A 50 8.270 18.009 -14.750 1.00 0.00 H new ATOM 0 HA THR A 50 8.882 18.719 -17.502 1.00 0.00 H new ATOM 0 HB THR A 50 6.617 18.670 -16.368 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.962 20.937 -17.590 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.972 20.662 -15.060 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.259 19.763 -14.222 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.650 21.254 -15.112 1.00 0.00 H new