USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=10 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 144:sc= 0.0728 USER MOD Set 1.2: A 39 CYS SG : rot -52:sc= -4.71! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -9.5! C(o=-14!,f=-15!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 171:sc= -0.361 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.469 K(o=-2.3,f=-8.8!) USER MOD Set 2.3: A 18 CYS SG : rot -68:sc= -2.37 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.397 K(o=-2.3,f=-8.2!) USER MOD Set 2.5: A 28 CYS SG : rot 75:sc= 0.382 USER MOD Single : A 5 ASN : amide:sc=-0.00597 X(o=-0.006,f=0) USER MOD Single : A 8 ASN : amide:sc= -12.8! C(o=-13!,f=-16!) USER MOD Single : A 9 GLN : amide:sc= -0.452 K(o=-0.45,f=-1.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0574 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= -1.65 K(o=-1.7,f=-0.8) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.293) 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= -0.549 X(o=-0.55,f=-0.28) 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 Single : A 50 THR OG1 : rot -34:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.299 -9.943 -3.810 1.00 0.00 N ATOM 714 CA ASN A 5 7.888 -8.866 -4.586 1.00 0.00 C ATOM 715 C ASN A 5 8.578 -7.880 -3.641 1.00 0.00 C ATOM 716 O ASN A 5 9.408 -7.080 -4.070 1.00 0.00 O ATOM 717 CB ASN A 5 6.817 -8.101 -5.368 1.00 0.00 C ATOM 718 CG ASN A 5 7.331 -7.701 -6.753 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.451 -8.511 -7.657 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.626 -6.410 -6.868 1.00 0.00 N ATOM 0 HA ASN A 5 8.601 -9.304 -5.284 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.926 -8.720 -5.472 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.524 -7.210 -4.813 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.976 -6.044 -7.753 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.502 -5.786 -6.071 1.00 0.00 H new ATOM 727 N PHE A 6 8.209 -7.969 -2.372 1.00 0.00 N ATOM 728 CA PHE A 6 8.782 -7.095 -1.363 1.00 0.00 C ATOM 729 C PHE A 6 10.295 -7.297 -1.258 1.00 0.00 C ATOM 730 O PHE A 6 11.000 -6.457 -0.700 1.00 0.00 O ATOM 731 CB PHE A 6 8.135 -7.469 -0.028 1.00 0.00 C ATOM 732 CG PHE A 6 8.836 -6.868 1.192 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.004 -7.402 1.638 1.00 0.00 C ATOM 734 CD2 PHE A 6 8.289 -5.799 1.832 1.00 0.00 C ATOM 735 CE1 PHE A 6 10.654 -6.845 2.771 1.00 0.00 C ATOM 736 CE2 PHE A 6 8.938 -5.242 2.965 1.00 0.00 C ATOM 737 CZ PHE A 6 10.107 -5.776 3.411 1.00 0.00 C ATOM 0 H PHE A 6 7.520 -8.633 -2.019 1.00 0.00 H new ATOM 0 HA PHE A 6 8.599 -6.053 -1.626 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.095 -7.141 -0.035 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.126 -8.555 0.069 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.438 -8.251 1.130 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.361 -5.374 1.478 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.582 -7.270 3.125 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.503 -4.394 3.473 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.601 -5.352 4.273 1.00 0.00 H new ATOM 747 N ARG A 7 10.749 -8.415 -1.803 1.00 0.00 N ATOM 748 CA ARG A 7 12.166 -8.739 -1.777 1.00 0.00 C ATOM 749 C ARG A 7 12.968 -7.665 -2.512 1.00 0.00 C ATOM 750 O ARG A 7 14.193 -7.618 -2.406 1.00 0.00 O ATOM 751 CB ARG A 7 12.432 -10.099 -2.425 1.00 0.00 C ATOM 752 CG ARG A 7 12.685 -11.172 -1.365 1.00 0.00 C ATOM 753 CD ARG A 7 12.859 -12.549 -2.009 1.00 0.00 C ATOM 754 NE ARG A 7 11.559 -13.039 -2.518 1.00 0.00 N ATOM 755 CZ ARG A 7 11.085 -12.783 -3.755 1.00 0.00 C ATOM 756 NH1 ARG A 7 11.802 -12.039 -4.624 1.00 0.00 N ATOM 757 NH2 ARG A 7 9.908 -13.271 -4.104 1.00 0.00 N ATOM 0 H ARG A 7 10.161 -9.109 -2.266 1.00 0.00 H new ATOM 0 HA ARG A 7 12.478 -8.780 -0.734 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.579 -10.385 -3.041 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.294 -10.027 -3.088 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.577 -10.919 -0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.852 -11.198 -0.663 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.579 -12.489 -2.825 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.261 -13.252 -1.280 1.00 0.00 H new ATOM 0 HE ARG A 7 10.985 -13.606 -1.894 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.710 -11.665 -4.347 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.436 -11.851 -5.557 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.372 -13.832 -3.442 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.535 -13.087 -5.035 1.00 0.00 H new ATOM 770 N ASN A 8 12.247 -6.827 -3.244 1.00 0.00 N ATOM 771 CA ASN A 8 12.877 -5.757 -3.997 1.00 0.00 C ATOM 772 C ASN A 8 13.701 -4.887 -3.047 1.00 0.00 C ATOM 773 O ASN A 8 14.581 -4.147 -3.483 1.00 0.00 O ATOM 774 CB ASN A 8 11.829 -4.865 -4.667 1.00 0.00 C ATOM 775 CG ASN A 8 10.880 -4.261 -3.630 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.483 -4.898 -2.668 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.539 -3.000 -3.879 1.00 0.00 N ATOM 0 H ASN A 8 11.232 -6.868 -3.331 1.00 0.00 H new ATOM 0 HA ASN A 8 13.509 -6.209 -4.762 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.325 -4.067 -5.220 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.259 -5.448 -5.391 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.909 -2.508 -3.246 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.908 -2.525 -4.703 1.00 0.00 H new ATOM 784 N GLN A 9 13.386 -5.005 -1.765 1.00 0.00 N ATOM 785 CA GLN A 9 14.087 -4.238 -0.749 1.00 0.00 C ATOM 786 C GLN A 9 15.572 -4.606 -0.736 1.00 0.00 C ATOM 787 O GLN A 9 16.379 -3.923 -0.107 1.00 0.00 O ATOM 788 CB GLN A 9 13.457 -4.451 0.630 1.00 0.00 C ATOM 789 CG GLN A 9 12.055 -3.840 0.692 1.00 0.00 C ATOM 790 CD GLN A 9 11.765 -3.273 2.082 1.00 0.00 C ATOM 791 OE1 GLN A 9 12.404 -3.612 3.066 1.00 0.00 O ATOM 792 NE2 GLN A 9 10.768 -2.392 2.111 1.00 0.00 N ATOM 0 H GLN A 9 12.655 -5.620 -1.407 1.00 0.00 H new ATOM 0 HA GLN A 9 13.998 -3.180 -0.994 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.403 -5.518 0.848 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.088 -4.000 1.396 1.00 0.00 H new ATOM 0 HG2 GLN A 9 11.966 -3.049 -0.053 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.313 -4.598 0.443 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.274 -2.152 1.251 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.498 -1.956 2.993 1.00 0.00 H new ATOM 801 N ARG A 10 15.887 -5.685 -1.438 1.00 0.00 N ATOM 802 CA ARG A 10 17.261 -6.152 -1.514 1.00 0.00 C ATOM 803 C ARG A 10 18.057 -5.298 -2.503 1.00 0.00 C ATOM 804 O ARG A 10 19.237 -5.553 -2.739 1.00 0.00 O ATOM 805 CB ARG A 10 17.321 -7.617 -1.951 1.00 0.00 C ATOM 806 CG ARG A 10 16.935 -7.765 -3.424 1.00 0.00 C ATOM 807 CD ARG A 10 16.805 -9.240 -3.812 1.00 0.00 C ATOM 808 NE ARG A 10 18.148 -9.849 -3.939 1.00 0.00 N ATOM 809 CZ ARG A 10 18.837 -10.386 -2.909 1.00 0.00 C ATOM 810 NH1 ARG A 10 18.313 -10.392 -1.664 1.00 0.00 N ATOM 811 NH2 ARG A 10 20.030 -10.904 -3.138 1.00 0.00 N ATOM 0 H ARG A 10 15.215 -6.249 -1.959 1.00 0.00 H new ATOM 0 HA ARG A 10 17.698 -6.064 -0.519 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.327 -8.006 -1.794 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.649 -8.212 -1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.991 -7.252 -3.610 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.687 -7.285 -4.051 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.224 -9.773 -3.059 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.265 -9.331 -4.754 1.00 0.00 H new ATOM 0 HE ARG A 10 18.580 -9.864 -4.863 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.391 -9.989 -1.497 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.839 -10.799 -0.891 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.418 -10.894 -4.081 1.00 0.00 H new ATOM 0 HH22 ARG A 10 20.564 -11.314 -2.371 1.00 0.00 H new ATOM 824 N LYS A 11 17.379 -4.303 -3.056 1.00 0.00 N ATOM 825 CA LYS A 11 18.009 -3.412 -4.015 1.00 0.00 C ATOM 826 C LYS A 11 17.739 -1.960 -3.608 1.00 0.00 C ATOM 827 O LYS A 11 17.515 -1.104 -4.462 1.00 0.00 O ATOM 828 CB LYS A 11 17.554 -3.745 -5.437 1.00 0.00 C ATOM 829 CG LYS A 11 18.134 -2.752 -6.446 1.00 0.00 C ATOM 830 CD LYS A 11 18.278 -3.394 -7.827 1.00 0.00 C ATOM 831 CE LYS A 11 16.930 -3.459 -8.546 1.00 0.00 C ATOM 832 NZ LYS A 11 16.828 -2.381 -9.555 1.00 0.00 N ATOM 0 H LYS A 11 16.400 -4.094 -2.858 1.00 0.00 H new ATOM 0 HA LYS A 11 19.090 -3.551 -4.010 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.868 -4.756 -5.695 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.465 -3.726 -5.488 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.487 -1.877 -6.513 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.107 -2.403 -6.100 1.00 0.00 H new ATOM 0 HD2 LYS A 11 18.986 -2.821 -8.426 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.688 -4.399 -7.724 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.815 -4.429 -9.029 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.120 -3.366 -7.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.907 -2.440 -10.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.916 -1.457 -9.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 17.589 -2.488 -10.255 1.00 0.00 H new ATOM 845 N THR A 12 17.772 -1.730 -2.303 1.00 0.00 N ATOM 846 CA THR A 12 17.533 -0.399 -1.773 1.00 0.00 C ATOM 847 C THR A 12 16.480 0.329 -2.611 1.00 0.00 C ATOM 848 O THR A 12 16.674 1.482 -2.993 1.00 0.00 O ATOM 849 CB THR A 12 18.875 0.333 -1.715 1.00 0.00 C ATOM 850 OG1 THR A 12 18.661 1.378 -0.769 1.00 0.00 O ATOM 851 CG2 THR A 12 19.198 1.071 -3.017 1.00 0.00 C ATOM 0 H THR A 12 17.961 -2.443 -1.598 1.00 0.00 H new ATOM 0 HA THR A 12 17.125 -0.443 -0.763 1.00 0.00 H new ATOM 0 HB THR A 12 19.668 -0.382 -1.497 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.483 1.902 -0.669 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.161 1.573 -2.921 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.241 0.357 -3.839 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.422 1.810 -3.219 1.00 0.00 H new ATOM 859 N VAL A 13 15.389 -0.374 -2.872 1.00 0.00 N ATOM 860 CA VAL A 13 14.304 0.190 -3.658 1.00 0.00 C ATOM 861 C VAL A 13 14.099 1.654 -3.259 1.00 0.00 C ATOM 862 O VAL A 13 14.428 2.047 -2.141 1.00 0.00 O ATOM 863 CB VAL A 13 13.041 -0.657 -3.492 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.175 -1.991 -4.230 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.720 -0.879 -2.012 1.00 0.00 C ATOM 0 H VAL A 13 15.232 -1.330 -2.553 1.00 0.00 H new ATOM 0 HA VAL A 13 14.553 0.173 -4.719 1.00 0.00 H new ATOM 0 HB VAL A 13 12.210 -0.110 -3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.264 -2.574 -4.096 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.334 -1.805 -5.292 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.023 -2.546 -3.828 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.818 -1.484 -1.922 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.552 -1.395 -1.533 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.561 0.084 -1.526 1.00 0.00 H new ATOM 875 N LYS A 14 13.557 2.418 -4.195 1.00 0.00 N ATOM 876 CA LYS A 14 13.304 3.829 -3.955 1.00 0.00 C ATOM 877 C LYS A 14 11.799 4.051 -3.789 1.00 0.00 C ATOM 878 O LYS A 14 10.999 3.489 -4.535 1.00 0.00 O ATOM 879 CB LYS A 14 13.934 4.681 -5.059 1.00 0.00 C ATOM 880 CG LYS A 14 13.055 4.695 -6.310 1.00 0.00 C ATOM 881 CD LYS A 14 13.899 4.521 -7.575 1.00 0.00 C ATOM 882 CE LYS A 14 14.062 5.852 -8.311 1.00 0.00 C ATOM 883 NZ LYS A 14 14.966 5.694 -9.473 1.00 0.00 N ATOM 0 H LYS A 14 13.286 2.087 -5.121 1.00 0.00 H new ATOM 0 HA LYS A 14 13.778 4.150 -3.027 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.077 5.700 -4.700 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.920 4.289 -5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.316 3.896 -6.249 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.505 5.635 -6.362 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.879 4.125 -7.311 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.427 3.792 -8.234 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.089 6.211 -8.646 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.462 6.604 -7.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.066 6.607 -9.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.899 5.373 -9.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.569 4.992 -10.129 1.00 0.00 H new ATOM 896 N CYS A 15 11.460 4.873 -2.808 1.00 0.00 N ATOM 897 CA CYS A 15 10.066 5.178 -2.534 1.00 0.00 C ATOM 898 C CYS A 15 9.584 6.194 -3.572 1.00 0.00 C ATOM 899 O CYS A 15 10.032 7.340 -3.579 1.00 0.00 O ATOM 900 CB CYS A 15 9.867 5.685 -1.105 1.00 0.00 C ATOM 901 SG CYS A 15 8.084 5.919 -0.766 1.00 0.00 S ATOM 0 H CYS A 15 12.127 5.338 -2.192 1.00 0.00 H new ATOM 0 HA CYS A 15 9.470 4.268 -2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.290 4.974 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.398 6.627 -0.967 1.00 0.00 H new ATOM 0 HG CYS A 15 7.911 6.160 0.500 1.00 0.00 H new ATOM 906 N PHE A 16 8.677 5.738 -4.423 1.00 0.00 N ATOM 907 CA PHE A 16 8.129 6.593 -5.463 1.00 0.00 C ATOM 908 C PHE A 16 7.095 7.563 -4.887 1.00 0.00 C ATOM 909 O PHE A 16 6.435 8.286 -5.631 1.00 0.00 O ATOM 910 CB PHE A 16 7.442 5.678 -6.479 1.00 0.00 C ATOM 911 CG PHE A 16 8.411 4.929 -7.396 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.338 5.618 -8.114 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.346 3.575 -7.495 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.236 4.924 -8.966 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.244 2.880 -8.346 1.00 0.00 C ATOM 916 CZ PHE A 16 10.171 3.568 -9.064 1.00 0.00 C ATOM 0 H PHE A 16 8.307 4.787 -4.414 1.00 0.00 H new ATOM 0 HA PHE A 16 8.925 7.181 -5.919 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.830 4.952 -5.943 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.766 6.275 -7.091 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.391 6.694 -8.036 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.610 3.027 -6.925 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.971 5.472 -9.537 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.191 1.804 -8.423 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.855 3.039 -9.711 1.00 0.00 H new ATOM 926 N ASN A 17 6.987 7.547 -3.567 1.00 0.00 N ATOM 927 CA ASN A 17 6.044 8.415 -2.883 1.00 0.00 C ATOM 928 C ASN A 17 6.786 9.640 -2.343 1.00 0.00 C ATOM 929 O ASN A 17 6.446 10.774 -2.679 1.00 0.00 O ATOM 930 CB ASN A 17 5.393 7.698 -1.699 1.00 0.00 C ATOM 931 CG ASN A 17 4.046 8.333 -1.347 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.315 8.813 -2.198 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.759 8.307 -0.048 1.00 0.00 N ATOM 0 H ASN A 17 7.537 6.947 -2.953 1.00 0.00 H new ATOM 0 HA ASN A 17 5.273 8.704 -3.597 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.251 6.645 -1.941 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.056 7.740 -0.835 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.882 8.705 0.289 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.416 7.889 0.611 1.00 0.00 H new ATOM 940 N CYS A 18 7.785 9.370 -1.515 1.00 0.00 N ATOM 941 CA CYS A 18 8.577 10.436 -0.925 1.00 0.00 C ATOM 942 C CYS A 18 9.821 10.644 -1.791 1.00 0.00 C ATOM 943 O CYS A 18 10.206 11.779 -2.071 1.00 0.00 O ATOM 944 CB CYS A 18 8.938 10.134 0.530 1.00 0.00 C ATOM 945 SG CYS A 18 9.935 8.602 0.622 1.00 0.00 S ATOM 0 H CYS A 18 8.064 8.429 -1.239 1.00 0.00 H new ATOM 0 HA CYS A 18 7.993 11.356 -0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.497 10.968 0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.030 10.023 1.123 1.00 0.00 H new ATOM 0 HG CYS A 18 9.197 7.583 0.294 1.00 0.00 H new ATOM 950 N GLY A 19 10.418 9.531 -2.190 1.00 0.00 N ATOM 951 CA GLY A 19 11.612 9.577 -3.019 1.00 0.00 C ATOM 952 C GLY A 19 12.857 9.217 -2.204 1.00 0.00 C ATOM 953 O GLY A 19 13.948 9.716 -2.478 1.00 0.00 O ATOM 0 H GLY A 19 10.098 8.591 -1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.507 8.885 -3.854 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.726 10.574 -3.444 1.00 0.00 H new ATOM 957 N LYS A 20 12.653 8.352 -1.221 1.00 0.00 N ATOM 958 CA LYS A 20 13.746 7.919 -0.367 1.00 0.00 C ATOM 959 C LYS A 20 13.954 6.413 -0.535 1.00 0.00 C ATOM 960 O LYS A 20 12.989 5.660 -0.664 1.00 0.00 O ATOM 961 CB LYS A 20 13.496 8.348 1.080 1.00 0.00 C ATOM 962 CG LYS A 20 14.461 9.459 1.497 1.00 0.00 C ATOM 963 CD LYS A 20 14.702 9.437 3.008 1.00 0.00 C ATOM 964 CE LYS A 20 15.111 10.821 3.518 1.00 0.00 C ATOM 965 NZ LYS A 20 15.418 10.771 4.965 1.00 0.00 N ATOM 0 H LYS A 20 11.747 7.940 -0.997 1.00 0.00 H new ATOM 0 HA LYS A 20 14.676 8.404 -0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.468 8.695 1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.614 7.491 1.743 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.409 9.338 0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.055 10.427 1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.797 9.110 3.520 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.482 8.713 3.245 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.983 11.175 2.967 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.307 11.534 3.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.694 11.718 5.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.577 10.454 5.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.200 10.106 5.131 1.00 0.00 H new ATOM 978 N GLU A 21 15.217 6.018 -0.530 1.00 0.00 N ATOM 979 CA GLU A 21 15.564 4.615 -0.680 1.00 0.00 C ATOM 980 C GLU A 21 15.507 3.905 0.675 1.00 0.00 C ATOM 981 O GLU A 21 15.810 4.503 1.706 1.00 0.00 O ATOM 982 CB GLU A 21 16.943 4.455 -1.324 1.00 0.00 C ATOM 983 CG GLU A 21 16.853 4.568 -2.847 1.00 0.00 C ATOM 984 CD GLU A 21 17.833 5.616 -3.377 1.00 0.00 C ATOM 985 OE1 GLU A 21 19.051 5.381 -3.379 1.00 0.00 O ATOM 986 OE2 GLU A 21 17.290 6.707 -3.800 1.00 0.00 O ATOM 0 H GLU A 21 16.014 6.645 -0.424 1.00 0.00 H new ATOM 0 HA GLU A 21 14.834 4.151 -1.343 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.619 5.218 -0.938 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.365 3.488 -1.052 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.069 3.601 -3.301 1.00 0.00 H new ATOM 0 HG3 GLU A 21 15.837 4.836 -3.136 1.00 0.00 H new ATOM 994 N GLY A 22 15.115 2.640 0.628 1.00 0.00 N ATOM 995 CA GLY A 22 15.014 1.843 1.839 1.00 0.00 C ATOM 996 C GLY A 22 13.603 1.275 2.004 1.00 0.00 C ATOM 997 O GLY A 22 13.422 0.225 2.620 1.00 0.00 O ATOM 0 H GLY A 22 14.864 2.148 -0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.736 1.028 1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.267 2.456 2.704 1.00 0.00 H new ATOM 1001 N HIS A 23 12.641 1.991 1.443 1.00 0.00 N ATOM 1002 CA HIS A 23 11.251 1.571 1.521 1.00 0.00 C ATOM 1003 C HIS A 23 10.515 1.995 0.249 1.00 0.00 C ATOM 1004 O HIS A 23 10.945 2.917 -0.443 1.00 0.00 O ATOM 1005 CB HIS A 23 10.593 2.105 2.794 1.00 0.00 C ATOM 1006 CG HIS A 23 10.194 3.559 2.717 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.007 4.584 3.170 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.064 4.150 2.232 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.383 5.735 2.965 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.179 5.463 2.383 1.00 0.00 N ATOM 0 H HIS A 23 12.796 2.860 0.932 1.00 0.00 H new ATOM 0 HA HIS A 23 11.198 0.484 1.584 1.00 0.00 H new ATOM 0 HB2 HIS A 23 9.708 1.507 3.011 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.280 1.971 3.629 1.00 0.00 H new ATOM 0 HD1 HIS A 23 11.930 4.472 3.590 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.219 3.636 1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 23 10.761 6.716 3.215 1.00 0.00 H new ATOM 1018 N ILE A 24 9.417 1.304 -0.020 1.00 0.00 N ATOM 1019 CA ILE A 24 8.617 1.598 -1.196 1.00 0.00 C ATOM 1020 C ILE A 24 7.321 2.289 -0.766 1.00 0.00 C ATOM 1021 O ILE A 24 6.912 2.185 0.390 1.00 0.00 O ATOM 1022 CB ILE A 24 8.393 0.330 -2.022 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.371 -0.590 -1.349 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.717 -0.387 -2.296 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.043 -1.789 -2.241 1.00 0.00 C ATOM 0 H ILE A 24 9.063 0.541 0.557 1.00 0.00 H new ATOM 0 HA ILE A 24 9.145 2.289 -1.853 1.00 0.00 H new ATOM 0 HB ILE A 24 7.978 0.620 -2.987 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.764 -0.939 -0.394 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.460 -0.032 -1.134 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.529 -1.285 -2.885 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.383 0.276 -2.848 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.183 -0.664 -1.350 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.315 -2.427 -1.740 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.628 -1.437 -3.185 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.952 -2.358 -2.434 1.00 0.00 H new ATOM 1037 N ALA A 25 6.711 2.978 -1.719 1.00 0.00 N ATOM 1038 CA ALA A 25 5.470 3.685 -1.453 1.00 0.00 C ATOM 1039 C ALA A 25 4.517 2.765 -0.688 1.00 0.00 C ATOM 1040 O ALA A 25 3.788 3.216 0.194 1.00 0.00 O ATOM 1041 CB ALA A 25 4.871 4.178 -2.772 1.00 0.00 C ATOM 0 H ALA A 25 7.053 3.062 -2.676 1.00 0.00 H new ATOM 0 HA ALA A 25 5.653 4.561 -0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.940 4.709 -2.573 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.575 4.851 -3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.671 3.326 -3.422 1.00 0.00 H new ATOM 1047 N LYS A 26 4.554 1.492 -1.053 1.00 0.00 N ATOM 1048 CA LYS A 26 3.702 0.504 -0.413 1.00 0.00 C ATOM 1049 C LYS A 26 4.017 0.460 1.084 1.00 0.00 C ATOM 1050 O LYS A 26 3.110 0.490 1.914 1.00 0.00 O ATOM 1051 CB LYS A 26 3.836 -0.852 -1.109 1.00 0.00 C ATOM 1052 CG LYS A 26 3.687 -0.706 -2.625 1.00 0.00 C ATOM 1053 CD LYS A 26 2.248 -0.988 -3.064 1.00 0.00 C ATOM 1054 CE LYS A 26 2.189 -2.194 -4.004 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.797 -2.441 -4.442 1.00 0.00 N ATOM 0 H LYS A 26 5.161 1.122 -1.784 1.00 0.00 H new ATOM 0 HA LYS A 26 2.653 0.784 -0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.806 -1.290 -0.876 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.077 -1.536 -0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.972 0.302 -2.927 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.366 -1.394 -3.129 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.626 -1.174 -2.188 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.838 -0.111 -3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.824 -2.017 -4.872 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.579 -3.077 -3.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.774 -3.263 -5.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.200 -2.630 -3.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.437 -1.604 -4.943 1.00 0.00 H new ATOM 1068 N ASN A 27 5.305 0.390 1.383 1.00 0.00 N ATOM 1069 CA ASN A 27 5.752 0.342 2.766 1.00 0.00 C ATOM 1070 C ASN A 27 6.013 1.765 3.262 1.00 0.00 C ATOM 1071 O ASN A 27 6.606 1.956 4.323 1.00 0.00 O ATOM 1072 CB ASN A 27 7.052 -0.453 2.897 1.00 0.00 C ATOM 1073 CG ASN A 27 6.807 -1.948 2.688 1.00 0.00 C ATOM 1074 OD1 ASN A 27 6.957 -2.759 3.587 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.420 -2.265 1.457 1.00 0.00 N ATOM 0 H ASN A 27 6.055 0.365 0.692 1.00 0.00 H new ATOM 0 HA ASN A 27 4.974 -0.142 3.356 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.776 -0.094 2.166 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.486 -0.287 3.883 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.229 -3.238 1.217 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.314 -1.536 0.752 1.00 0.00 H new ATOM 1082 N CYS A 28 5.559 2.727 2.473 1.00 0.00 N ATOM 1083 CA CYS A 28 5.737 4.126 2.818 1.00 0.00 C ATOM 1084 C CYS A 28 4.614 4.531 3.775 1.00 0.00 C ATOM 1085 O CYS A 28 3.457 4.167 3.570 1.00 0.00 O ATOM 1086 CB CYS A 28 5.775 5.016 1.575 1.00 0.00 C ATOM 1087 SG CYS A 28 6.163 6.741 2.050 1.00 0.00 S ATOM 0 H CYS A 28 5.067 2.564 1.594 1.00 0.00 H new ATOM 0 HA CYS A 28 6.700 4.261 3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.524 4.646 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.814 4.979 1.062 1.00 0.00 H new ATOM 0 HG CYS A 28 7.427 6.838 2.337 1.00 0.00 H new ATOM 1092 N ARG A 29 4.994 5.279 4.802 1.00 0.00 N ATOM 1093 CA ARG A 29 4.034 5.737 5.791 1.00 0.00 C ATOM 1094 C ARG A 29 3.270 6.954 5.266 1.00 0.00 C ATOM 1095 O ARG A 29 2.116 7.172 5.631 1.00 0.00 O ATOM 1096 CB ARG A 29 4.728 6.105 7.102 1.00 0.00 C ATOM 1097 CG ARG A 29 3.888 5.676 8.308 1.00 0.00 C ATOM 1098 CD ARG A 29 3.365 6.893 9.074 1.00 0.00 C ATOM 1099 NE ARG A 29 2.016 6.611 9.613 1.00 0.00 N ATOM 1100 CZ ARG A 29 1.786 5.980 10.784 1.00 0.00 C ATOM 1101 NH1 ARG A 29 2.816 5.559 11.550 1.00 0.00 N ATOM 1102 NH2 ARG A 29 0.539 5.779 11.169 1.00 0.00 N ATOM 0 H ARG A 29 5.954 5.579 4.970 1.00 0.00 H new ATOM 0 HA ARG A 29 3.337 4.921 5.979 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.706 5.626 7.147 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.899 7.181 7.138 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.050 5.065 7.973 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.489 5.055 8.972 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.046 7.141 9.888 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.328 7.760 8.414 1.00 0.00 H new ATOM 0 HE ARG A 29 1.210 6.912 9.066 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.776 5.717 11.245 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.633 5.083 12.433 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.233 6.099 10.584 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.348 5.304 12.051 1.00 0.00 H new ATOM 1115 N ALA A 30 3.945 7.716 4.417 1.00 0.00 N ATOM 1116 CA ALA A 30 3.346 8.906 3.838 1.00 0.00 C ATOM 1117 C ALA A 30 2.098 8.508 3.046 1.00 0.00 C ATOM 1118 O ALA A 30 1.979 7.369 2.599 1.00 0.00 O ATOM 1119 CB ALA A 30 4.379 9.629 2.973 1.00 0.00 C ATOM 0 H ALA A 30 4.902 7.532 4.116 1.00 0.00 H new ATOM 0 HA ALA A 30 3.035 9.599 4.620 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.929 10.522 2.539 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.232 9.915 3.588 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.713 8.966 2.175 1.00 0.00 H new ATOM 1125 N PRO A 31 1.175 9.496 2.894 1.00 0.00 N ATOM 1126 CA PRO A 31 -0.059 9.261 2.164 1.00 0.00 C ATOM 1127 C PRO A 31 0.196 9.218 0.656 1.00 0.00 C ATOM 1128 O PRO A 31 1.186 9.767 0.174 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.983 10.394 2.579 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.084 11.473 3.160 1.00 0.00 C ATOM 1131 CD PRO A 31 1.282 10.857 3.411 1.00 0.00 C ATOM 0 HA PRO A 31 -0.507 8.295 2.395 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.545 10.772 1.725 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.711 10.054 3.315 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.003 12.314 2.471 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.504 11.861 4.088 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.068 11.414 2.900 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.528 10.859 4.473 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.716 8.562 -0.047 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.602 8.441 -1.491 1.00 0.00 C ATOM 1141 C ARG A 32 -0.534 9.827 -2.136 1.00 0.00 C ATOM 1142 O ARG A 32 -1.542 10.528 -2.218 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.790 7.673 -2.074 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.986 6.337 -1.354 1.00 0.00 C ATOM 1145 CD ARG A 32 -1.327 5.194 -2.129 1.00 0.00 C ATOM 1146 NE ARG A 32 0.079 5.033 -1.695 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.450 4.699 -0.442 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.477 4.489 0.515 1.00 0.00 N ATOM 1149 NH2 ARG A 32 1.737 4.582 -0.165 1.00 0.00 N ATOM 0 H ARG A 32 -1.536 8.109 0.356 1.00 0.00 H new ATOM 0 HA ARG A 32 0.314 7.891 -1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.695 8.274 -1.985 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.627 7.497 -3.137 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.561 6.394 -0.352 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.051 6.136 -1.237 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.876 4.267 -1.963 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.365 5.400 -3.199 1.00 0.00 H new ATOM 0 HE ARG A 32 0.813 5.184 -2.387 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.468 4.582 0.294 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.187 4.237 1.460 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.432 4.744 -0.894 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.035 4.330 0.777 1.00 0.00 H new ATOM 1162 N LYS A 33 0.663 10.181 -2.577 1.00 0.00 N ATOM 1163 CA LYS A 33 0.876 11.470 -3.212 1.00 0.00 C ATOM 1164 C LYS A 33 1.713 11.278 -4.479 1.00 0.00 C ATOM 1165 O LYS A 33 2.045 10.151 -4.843 1.00 0.00 O ATOM 1166 CB LYS A 33 1.484 12.463 -2.219 1.00 0.00 C ATOM 1167 CG LYS A 33 0.404 13.068 -1.320 1.00 0.00 C ATOM 1168 CD LYS A 33 1.018 13.661 -0.049 1.00 0.00 C ATOM 1169 CE LYS A 33 1.512 15.089 -0.294 1.00 0.00 C ATOM 1170 NZ LYS A 33 0.674 16.060 0.443 1.00 0.00 N ATOM 0 H LYS A 33 1.497 9.597 -2.507 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.075 11.904 -3.520 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.232 11.959 -1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.998 13.257 -2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.135 13.844 -1.864 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.324 12.302 -1.053 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.278 13.661 0.751 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.848 13.037 0.284 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.550 15.181 0.024 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.485 15.312 -1.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.022 17.024 0.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.312 15.983 0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.721 15.856 1.462 1.00 0.00 H new ATOM 1183 N LYS A 34 2.030 12.396 -5.116 1.00 0.00 N ATOM 1184 CA LYS A 34 2.821 12.365 -6.334 1.00 0.00 C ATOM 1185 C LYS A 34 3.648 13.649 -6.433 1.00 0.00 C ATOM 1186 O LYS A 34 3.577 14.361 -7.434 1.00 0.00 O ATOM 1187 CB LYS A 34 1.925 12.115 -7.549 1.00 0.00 C ATOM 1188 CG LYS A 34 0.847 13.194 -7.666 1.00 0.00 C ATOM 1189 CD LYS A 34 0.208 13.182 -9.056 1.00 0.00 C ATOM 1190 CE LYS A 34 -1.276 13.547 -8.981 1.00 0.00 C ATOM 1191 NZ LYS A 34 -1.444 15.011 -8.847 1.00 0.00 N ATOM 0 H LYS A 34 1.753 13.329 -4.811 1.00 0.00 H new ATOM 0 HA LYS A 34 3.525 11.533 -6.310 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.531 12.101 -8.455 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.456 11.135 -7.464 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.081 13.031 -6.908 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.285 14.173 -7.471 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.727 13.887 -9.705 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.321 12.195 -9.504 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.788 13.197 -9.877 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.738 13.043 -8.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.421 15.224 -8.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.787 15.371 -8.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.242 15.468 -9.759 1.00 0.00 H new ATOM 1204 N GLY A 35 4.412 13.904 -5.382 1.00 0.00 N ATOM 1205 CA GLY A 35 5.251 15.090 -5.338 1.00 0.00 C ATOM 1206 C GLY A 35 6.669 14.777 -5.819 1.00 0.00 C ATOM 1207 O GLY A 35 7.287 13.817 -5.360 1.00 0.00 O ATOM 0 H GLY A 35 4.468 13.310 -4.554 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.816 15.871 -5.962 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.286 15.478 -4.320 1.00 0.00 H new ATOM 1211 N CYS A 36 7.144 15.604 -6.740 1.00 0.00 N ATOM 1212 CA CYS A 36 8.477 15.426 -7.289 1.00 0.00 C ATOM 1213 C CYS A 36 9.487 15.549 -6.147 1.00 0.00 C ATOM 1214 O CYS A 36 9.556 16.583 -5.483 1.00 0.00 O ATOM 1215 CB CYS A 36 8.762 16.424 -8.414 1.00 0.00 C ATOM 1216 SG CYS A 36 10.491 16.241 -8.988 1.00 0.00 S ATOM 0 H CYS A 36 6.629 16.399 -7.119 1.00 0.00 H new ATOM 0 HA CYS A 36 8.559 14.437 -7.740 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.075 16.256 -9.243 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.593 17.441 -8.061 1.00 0.00 H new ATOM 0 HG CYS A 36 10.546 16.442 -10.271 1.00 0.00 H new ATOM 1221 N TRP A 37 10.246 14.481 -5.952 1.00 0.00 N ATOM 1222 CA TRP A 37 11.249 14.457 -4.901 1.00 0.00 C ATOM 1223 C TRP A 37 12.517 15.120 -5.442 1.00 0.00 C ATOM 1224 O TRP A 37 13.627 14.741 -5.072 1.00 0.00 O ATOM 1225 CB TRP A 37 11.487 13.030 -4.403 1.00 0.00 C ATOM 1226 CG TRP A 37 10.497 12.003 -4.958 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.209 11.838 -4.629 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.770 11.002 -5.961 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.634 10.806 -5.343 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.614 10.282 -6.178 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.955 10.714 -6.660 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.528 9.227 -7.096 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.853 9.656 -7.572 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.696 8.922 -7.804 1.00 0.00 C ATOM 0 H TRP A 37 10.187 13.626 -6.504 1.00 0.00 H new ATOM 0 HA TRP A 37 10.908 15.017 -4.030 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.499 12.726 -4.672 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.431 13.022 -3.314 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.687 12.437 -3.898 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.668 10.487 -5.271 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.871 11.265 -6.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.610 8.679 -7.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.736 9.392 -8.135 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.698 8.120 -8.527 1.00 0.00 H new ATOM 1245 N LYS A 38 12.310 16.098 -6.311 1.00 0.00 N ATOM 1246 CA LYS A 38 13.423 16.817 -6.908 1.00 0.00 C ATOM 1247 C LYS A 38 13.189 18.322 -6.760 1.00 0.00 C ATOM 1248 O LYS A 38 14.081 19.054 -6.333 1.00 0.00 O ATOM 1249 CB LYS A 38 13.638 16.368 -8.354 1.00 0.00 C ATOM 1250 CG LYS A 38 15.123 16.136 -8.641 1.00 0.00 C ATOM 1251 CD LYS A 38 15.740 17.348 -9.344 1.00 0.00 C ATOM 1252 CE LYS A 38 16.852 17.966 -8.494 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.855 18.630 -9.357 1.00 0.00 N ATOM 0 H LYS A 38 11.388 16.410 -6.616 1.00 0.00 H new ATOM 0 HA LYS A 38 14.351 16.584 -6.386 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.080 15.450 -8.540 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.246 17.123 -9.035 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.652 15.944 -7.708 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.243 15.249 -9.264 1.00 0.00 H new ATOM 0 HD2 LYS A 38 16.142 17.047 -10.311 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.968 18.093 -9.537 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.427 18.689 -7.798 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.333 17.192 -7.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.603 19.044 -8.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 18.273 17.931 -10.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.395 19.381 -9.909 1.00 0.00 H new ATOM 1266 N CYS A 39 11.985 18.741 -7.122 1.00 0.00 N ATOM 1267 CA CYS A 39 11.624 20.145 -7.036 1.00 0.00 C ATOM 1268 C CYS A 39 10.600 20.309 -5.910 1.00 0.00 C ATOM 1269 O CYS A 39 10.579 21.334 -5.231 1.00 0.00 O ATOM 1270 CB CYS A 39 11.094 20.676 -8.369 1.00 0.00 C ATOM 1271 SG CYS A 39 9.769 19.582 -8.997 1.00 0.00 S ATOM 0 H CYS A 39 11.247 18.132 -7.476 1.00 0.00 H new ATOM 0 HA CYS A 39 12.511 20.738 -6.810 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.710 21.688 -8.240 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.905 20.733 -9.095 1.00 0.00 H new ATOM 0 HG CYS A 39 10.196 18.354 -9.022 1.00 0.00 H new ATOM 1276 N GLY A 40 9.779 19.283 -5.746 1.00 0.00 N ATOM 1277 CA GLY A 40 8.756 19.301 -4.715 1.00 0.00 C ATOM 1278 C GLY A 40 7.401 19.716 -5.292 1.00 0.00 C ATOM 1279 O GLY A 40 6.510 20.137 -4.555 1.00 0.00 O ATOM 0 H GLY A 40 9.801 18.433 -6.310 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.675 18.313 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.045 19.992 -3.923 1.00 0.00 H new ATOM 1283 N LYS A 41 7.288 19.583 -6.606 1.00 0.00 N ATOM 1284 CA LYS A 41 6.057 19.940 -7.291 1.00 0.00 C ATOM 1285 C LYS A 41 5.170 18.699 -7.414 1.00 0.00 C ATOM 1286 O LYS A 41 5.607 17.667 -7.922 1.00 0.00 O ATOM 1287 CB LYS A 41 6.364 20.612 -8.631 1.00 0.00 C ATOM 1288 CG LYS A 41 5.583 21.917 -8.781 1.00 0.00 C ATOM 1289 CD LYS A 41 6.187 22.796 -9.878 1.00 0.00 C ATOM 1290 CE LYS A 41 6.901 24.009 -9.279 1.00 0.00 C ATOM 1291 NZ LYS A 41 6.943 25.120 -10.255 1.00 0.00 N ATOM 0 H LYS A 41 8.029 19.233 -7.214 1.00 0.00 H new ATOM 0 HA LYS A 41 5.499 20.676 -6.713 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.433 20.813 -8.705 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.110 19.936 -9.448 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.542 21.697 -9.019 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.586 22.457 -7.834 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.891 22.212 -10.471 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.401 23.130 -10.555 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.386 24.331 -8.374 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.915 23.734 -8.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.431 25.935 -9.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.455 24.814 -11.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.973 25.393 -10.513 1.00 0.00 H new ATOM 1304 N GLU A 42 3.940 18.841 -6.940 1.00 0.00 N ATOM 1305 CA GLU A 42 2.988 17.745 -6.992 1.00 0.00 C ATOM 1306 C GLU A 42 2.256 17.739 -8.335 1.00 0.00 C ATOM 1307 O GLU A 42 1.607 18.718 -8.697 1.00 0.00 O ATOM 1308 CB GLU A 42 1.997 17.825 -5.829 1.00 0.00 C ATOM 1309 CG GLU A 42 1.071 19.033 -5.980 1.00 0.00 C ATOM 1310 CD GLU A 42 0.775 19.671 -4.620 1.00 0.00 C ATOM 1311 OE1 GLU A 42 1.517 19.442 -3.654 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -0.267 20.429 -4.590 1.00 0.00 O ATOM 0 H GLU A 42 3.582 19.698 -6.519 1.00 0.00 H new ATOM 0 HA GLU A 42 3.537 16.808 -6.896 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.405 16.911 -5.788 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.541 17.895 -4.887 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.532 19.769 -6.638 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.138 18.724 -6.451 1.00 0.00 H new ATOM 1320 N GLY A 43 2.388 16.624 -9.040 1.00 0.00 N ATOM 1321 CA GLY A 43 1.747 16.478 -10.336 1.00 0.00 C ATOM 1322 C GLY A 43 2.678 15.785 -11.332 1.00 0.00 C ATOM 1323 O GLY A 43 2.270 14.856 -12.027 1.00 0.00 O ATOM 0 H GLY A 43 2.929 15.814 -8.738 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.829 15.901 -10.229 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.464 17.459 -10.719 1.00 0.00 H new ATOM 1327 N HIS A 44 3.915 16.263 -11.370 1.00 0.00 N ATOM 1328 CA HIS A 44 4.908 15.701 -12.270 1.00 0.00 C ATOM 1329 C HIS A 44 5.859 14.799 -11.483 1.00 0.00 C ATOM 1330 O HIS A 44 5.756 14.694 -10.262 1.00 0.00 O ATOM 1331 CB HIS A 44 5.635 16.808 -13.034 1.00 0.00 C ATOM 1332 CG HIS A 44 6.703 17.511 -12.230 1.00 0.00 C ATOM 1333 ND1 HIS A 44 6.513 18.758 -11.660 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.972 17.128 -11.906 1.00 0.00 C ATOM 1335 CE1 HIS A 44 7.624 19.100 -11.024 1.00 0.00 C ATOM 1336 NE2 HIS A 44 8.527 18.089 -11.178 1.00 0.00 N ATOM 0 H HIS A 44 4.251 17.033 -10.792 1.00 0.00 H new ATOM 0 HA HIS A 44 4.417 15.084 -13.022 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.090 16.380 -13.927 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.904 17.544 -13.370 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.445 16.200 -12.193 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.786 20.018 -10.479 1.00 0.00 H new ATOM 0 HE2 HIS A 44 9.473 18.074 -10.796 1.00 0.00 H new ATOM 1344 N GLN A 45 6.766 14.168 -12.216 1.00 0.00 N ATOM 1345 CA GLN A 45 7.737 13.277 -11.602 1.00 0.00 C ATOM 1346 C GLN A 45 9.155 13.668 -12.023 1.00 0.00 C ATOM 1347 O GLN A 45 9.348 14.289 -13.065 1.00 0.00 O ATOM 1348 CB GLN A 45 7.441 11.818 -11.955 1.00 0.00 C ATOM 1349 CG GLN A 45 7.624 11.570 -13.454 1.00 0.00 C ATOM 1350 CD GLN A 45 6.580 10.580 -13.977 1.00 0.00 C ATOM 1351 OE1 GLN A 45 5.393 10.698 -13.723 1.00 0.00 O ATOM 1352 NE2 GLN A 45 7.089 9.600 -14.719 1.00 0.00 N ATOM 0 H GLN A 45 6.849 14.256 -13.229 1.00 0.00 H new ATOM 0 HA GLN A 45 7.661 13.376 -10.519 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.103 11.162 -11.390 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.421 11.569 -11.663 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.540 12.512 -13.995 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.625 11.182 -13.643 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.093 9.561 -14.893 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.475 8.888 -15.114 1.00 0.00 H new ATOM 1361 N MET A 46 10.111 13.286 -11.188 1.00 0.00 N ATOM 1362 CA MET A 46 11.506 13.588 -11.460 1.00 0.00 C ATOM 1363 C MET A 46 11.891 13.167 -12.879 1.00 0.00 C ATOM 1364 O MET A 46 12.587 13.901 -13.581 1.00 0.00 O ATOM 1365 CB MET A 46 12.393 12.855 -10.451 1.00 0.00 C ATOM 1366 CG MET A 46 13.872 13.162 -10.697 1.00 0.00 C ATOM 1367 SD MET A 46 14.889 12.158 -9.629 1.00 0.00 S ATOM 1368 CE MET A 46 15.473 10.949 -10.805 1.00 0.00 C ATOM 0 H MET A 46 9.947 12.770 -10.323 1.00 0.00 H new ATOM 0 HA MET A 46 11.650 14.665 -11.369 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.120 13.152 -9.438 1.00 0.00 H new ATOM 0 HB3 MET A 46 12.224 11.781 -10.525 1.00 0.00 H new ATOM 0 HG2 MET A 46 14.124 12.968 -11.740 1.00 0.00 H new ATOM 0 HG3 MET A 46 14.068 14.218 -10.512 1.00 0.00 H new ATOM 0 HE1 MET A 46 16.128 10.238 -10.301 1.00 0.00 H new ATOM 0 HE2 MET A 46 14.623 10.419 -11.234 1.00 0.00 H new ATOM 0 HE3 MET A 46 16.026 11.451 -11.599 1.00 0.00 H new ATOM 1378 N LYS A 47 11.423 11.987 -13.261 1.00 0.00 N ATOM 1379 CA LYS A 47 11.711 11.461 -14.583 1.00 0.00 C ATOM 1380 C LYS A 47 11.237 12.461 -15.640 1.00 0.00 C ATOM 1381 O LYS A 47 11.891 12.641 -16.667 1.00 0.00 O ATOM 1382 CB LYS A 47 11.109 10.063 -14.746 1.00 0.00 C ATOM 1383 CG LYS A 47 11.342 9.526 -16.160 1.00 0.00 C ATOM 1384 CD LYS A 47 10.989 8.040 -16.248 1.00 0.00 C ATOM 1385 CE LYS A 47 9.493 7.845 -16.502 1.00 0.00 C ATOM 1386 NZ LYS A 47 9.270 7.242 -17.835 1.00 0.00 N ATOM 0 H LYS A 47 10.846 11.381 -12.677 1.00 0.00 H new ATOM 0 HA LYS A 47 12.786 11.339 -14.718 1.00 0.00 H new ATOM 0 HB2 LYS A 47 11.554 9.385 -14.018 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.040 10.097 -14.538 1.00 0.00 H new ATOM 0 HG2 LYS A 47 10.738 10.090 -16.871 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.385 9.673 -16.441 1.00 0.00 H new ATOM 0 HD2 LYS A 47 11.561 7.574 -17.050 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.272 7.540 -15.322 1.00 0.00 H new ATOM 0 HE2 LYS A 47 9.067 7.204 -15.730 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.979 8.804 -16.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.250 7.116 -17.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.659 7.868 -18.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 9.744 6.318 -17.882 1.00 0.00 H new ATOM 1399 N ASP A 48 10.105 13.084 -15.352 1.00 0.00 N ATOM 1400 CA ASP A 48 9.536 14.061 -16.265 1.00 0.00 C ATOM 1401 C ASP A 48 9.529 15.437 -15.593 1.00 0.00 C ATOM 1402 O ASP A 48 8.615 16.232 -15.810 1.00 0.00 O ATOM 1403 CB ASP A 48 8.092 13.704 -16.626 1.00 0.00 C ATOM 1404 CG ASP A 48 7.771 13.743 -18.122 1.00 0.00 C ATOM 1405 OD1 ASP A 48 8.354 12.993 -18.919 1.00 0.00 O ATOM 1406 OD2 ASP A 48 6.869 14.598 -18.464 1.00 0.00 O ATOM 0 H ASP A 48 9.566 12.932 -14.500 1.00 0.00 H new ATOM 0 HA ASP A 48 10.142 14.069 -17.171 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.876 12.704 -16.249 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.423 14.392 -16.108 1.00 0.00 H new ATOM 1412 N CYS A 49 10.557 15.674 -14.793 1.00 0.00 N ATOM 1413 CA CYS A 49 10.680 16.939 -14.088 1.00 0.00 C ATOM 1414 C CYS A 49 10.560 18.072 -15.110 1.00 0.00 C ATOM 1415 O CYS A 49 11.434 18.243 -15.957 1.00 0.00 O ATOM 1416 CB CYS A 49 11.988 17.021 -13.297 1.00 0.00 C ATOM 1417 SG CYS A 49 11.990 18.519 -12.247 1.00 0.00 S ATOM 0 H CYS A 49 11.313 15.012 -14.617 1.00 0.00 H new ATOM 0 HA CYS A 49 9.880 17.028 -13.352 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.104 16.132 -12.677 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.836 17.045 -13.982 1.00 0.00 H new ATOM 0 HG CYS A 49 13.103 18.578 -11.578 1.00 0.00 H new ATOM 1422 N THR A 50 9.468 18.814 -14.996 1.00 0.00 N ATOM 1423 CA THR A 50 9.222 19.926 -15.899 1.00 0.00 C ATOM 1424 C THR A 50 9.921 21.189 -15.393 1.00 0.00 C ATOM 1425 O THR A 50 9.772 22.261 -15.977 1.00 0.00 O ATOM 1426 CB THR A 50 7.708 20.086 -16.048 1.00 0.00 C ATOM 1427 OG1 THR A 50 7.563 21.137 -17.001 1.00 0.00 O ATOM 1428 CG2 THR A 50 7.050 20.640 -14.782 1.00 0.00 C ATOM 0 H THR A 50 8.744 18.667 -14.293 1.00 0.00 H new ATOM 0 HA THR A 50 9.642 19.735 -16.887 1.00 0.00 H new ATOM 0 HB THR A 50 7.264 19.122 -16.296 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.288 21.787 -16.884 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.976 20.734 -14.942 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.235 19.962 -13.949 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.470 21.619 -14.553 1.00 0.00 H new