USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 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 22:sc= -1.03 USER MOD Set 1.2: A 39 CYS SG : rot -50:sc= -4.58! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -6.74! C(o=-12!,f=-15!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 1.5: A 50 THR OG1 : rot -107:sc= 0.132 USER MOD Set 2.1: A 15 CYS SG : rot 165:sc= -0.4 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0152 K(o=-3.1,f=-11!) USER MOD Set 2.3: A 18 CYS SG : rot -63:sc= -2.04 USER MOD Set 2.4: A 23 HIS : no HE2:sc= 0.0417 K(o=-3.1,f=-10) USER MOD Set 2.5: A 28 CYS SG : rot 81:sc= -0.699! USER MOD Single : A 5 ASN : amide:sc= -0.0126 X(o=-0.013,f=-0.1) USER MOD Single : A 8 ASN : amide:sc= -11.2! C(o=-11!,f=-12!) USER MOD Single : A 9 GLN : amide:sc= -1.92 K(o=-1.9,f=-3.3!) 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= -1.36 K(o=-1.4,f=-0.029) 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+ 174:sc= 0 (180deg=-0.0265) USER MOD Single : A 45 GLN : amide:sc= -0.902 K(o=-0.9,f=-0.12) USER MOD Single : A 46 MET CE :methyl 165:sc= -0.0448 (180deg=-0.618) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.118 -10.208 -3.120 1.00 0.00 N ATOM 714 CA ASN A 5 7.710 -9.256 -4.045 1.00 0.00 C ATOM 715 C ASN A 5 8.503 -8.211 -3.255 1.00 0.00 C ATOM 716 O ASN A 5 9.306 -7.476 -3.825 1.00 0.00 O ATOM 717 CB ASN A 5 6.633 -8.523 -4.847 1.00 0.00 C ATOM 718 CG ASN A 5 7.148 -8.144 -6.237 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.623 -8.971 -6.998 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.028 -6.851 -6.524 1.00 0.00 N ATOM 0 HA ASN A 5 8.356 -9.807 -4.729 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.751 -9.156 -4.942 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.324 -7.625 -4.312 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.343 -6.498 -7.428 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.621 -6.213 -5.841 1.00 0.00 H new ATOM 727 N PHE A 6 8.250 -8.181 -1.955 1.00 0.00 N ATOM 728 CA PHE A 6 8.929 -7.240 -1.082 1.00 0.00 C ATOM 729 C PHE A 6 10.444 -7.451 -1.121 1.00 0.00 C ATOM 730 O PHE A 6 11.205 -6.599 -0.664 1.00 0.00 O ATOM 731 CB PHE A 6 8.427 -7.504 0.339 1.00 0.00 C ATOM 732 CG PHE A 6 9.273 -6.847 1.431 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.396 -7.466 1.886 1.00 0.00 C ATOM 734 CD2 PHE A 6 8.904 -5.645 1.948 1.00 0.00 C ATOM 735 CE1 PHE A 6 11.182 -6.856 2.899 1.00 0.00 C ATOM 736 CE2 PHE A 6 9.689 -5.035 2.961 1.00 0.00 C ATOM 737 CZ PHE A 6 10.812 -5.653 3.415 1.00 0.00 C ATOM 0 H PHE A 6 7.584 -8.794 -1.485 1.00 0.00 H new ATOM 0 HA PHE A 6 8.722 -6.219 -1.404 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.401 -7.145 0.423 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.403 -8.580 0.511 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.690 -8.421 1.477 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.012 -5.154 1.587 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.074 -7.347 3.260 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.395 -4.080 3.371 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.410 -5.189 4.185 1.00 0.00 H new ATOM 747 N ARG A 7 10.836 -8.589 -1.673 1.00 0.00 N ATOM 748 CA ARG A 7 12.246 -8.923 -1.778 1.00 0.00 C ATOM 749 C ARG A 7 12.975 -7.886 -2.635 1.00 0.00 C ATOM 750 O ARG A 7 14.204 -7.857 -2.671 1.00 0.00 O ATOM 751 CB ARG A 7 12.440 -10.310 -2.394 1.00 0.00 C ATOM 752 CG ARG A 7 11.989 -11.408 -1.427 1.00 0.00 C ATOM 753 CD ARG A 7 12.128 -12.791 -2.065 1.00 0.00 C ATOM 754 NE ARG A 7 11.129 -12.954 -3.145 1.00 0.00 N ATOM 755 CZ ARG A 7 9.877 -13.420 -2.955 1.00 0.00 C ATOM 756 NH1 ARG A 7 9.459 -13.775 -1.721 1.00 0.00 N ATOM 757 NH2 ARG A 7 9.067 -13.524 -3.992 1.00 0.00 N ATOM 0 H ARG A 7 10.202 -9.292 -2.053 1.00 0.00 H new ATOM 0 HA ARG A 7 12.662 -8.924 -0.770 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.873 -10.382 -3.322 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.490 -10.455 -2.650 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.585 -11.362 -0.516 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.952 -11.239 -1.138 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.134 -12.916 -2.467 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.988 -13.564 -1.310 1.00 0.00 H new ATOM 0 HE ARG A 7 11.404 -12.698 -4.093 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.091 -13.692 -0.925 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.511 -14.126 -1.585 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.390 -13.254 -4.921 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.118 -13.875 -3.864 1.00 0.00 H new ATOM 770 N ASN A 8 12.185 -7.059 -3.304 1.00 0.00 N ATOM 771 CA ASN A 8 12.739 -6.022 -4.158 1.00 0.00 C ATOM 772 C ASN A 8 13.675 -5.134 -3.335 1.00 0.00 C ATOM 773 O ASN A 8 14.525 -4.439 -3.890 1.00 0.00 O ATOM 774 CB ASN A 8 11.634 -5.136 -4.736 1.00 0.00 C ATOM 775 CG ASN A 8 10.906 -4.374 -3.626 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.696 -4.871 -2.532 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.533 -3.145 -3.969 1.00 0.00 N ATOM 0 H ASN A 8 11.166 -7.086 -3.272 1.00 0.00 H new ATOM 0 HA ASN A 8 13.275 -6.508 -4.973 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.064 -4.429 -5.446 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.922 -5.750 -5.288 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.039 -2.556 -3.298 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.741 -2.791 -4.903 1.00 0.00 H new ATOM 784 N GLN A 9 13.489 -5.188 -2.024 1.00 0.00 N ATOM 785 CA GLN A 9 14.306 -4.398 -1.119 1.00 0.00 C ATOM 786 C GLN A 9 15.776 -4.802 -1.242 1.00 0.00 C ATOM 787 O GLN A 9 16.659 -4.106 -0.743 1.00 0.00 O ATOM 788 CB GLN A 9 13.817 -4.537 0.324 1.00 0.00 C ATOM 789 CG GLN A 9 12.478 -3.823 0.521 1.00 0.00 C ATOM 790 CD GLN A 9 12.361 -3.260 1.939 1.00 0.00 C ATOM 791 OE1 GLN A 9 13.233 -3.430 2.776 1.00 0.00 O ATOM 792 NE2 GLN A 9 11.237 -2.585 2.161 1.00 0.00 N ATOM 0 H GLN A 9 12.784 -5.767 -1.567 1.00 0.00 H new ATOM 0 HA GLN A 9 14.214 -3.349 -1.399 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.711 -5.592 0.576 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.559 -4.120 1.005 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.382 -3.015 -0.204 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.660 -4.518 0.333 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.549 -2.481 1.415 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.063 -2.171 3.077 1.00 0.00 H new ATOM 801 N ARG A 10 15.994 -5.927 -1.909 1.00 0.00 N ATOM 802 CA ARG A 10 17.343 -6.432 -2.102 1.00 0.00 C ATOM 803 C ARG A 10 18.146 -5.476 -2.987 1.00 0.00 C ATOM 804 O ARG A 10 19.372 -5.559 -3.043 1.00 0.00 O ATOM 805 CB ARG A 10 17.323 -7.818 -2.748 1.00 0.00 C ATOM 806 CG ARG A 10 16.826 -7.744 -4.194 1.00 0.00 C ATOM 807 CD ARG A 10 17.127 -9.042 -4.945 1.00 0.00 C ATOM 808 NE ARG A 10 15.867 -9.755 -5.248 1.00 0.00 N ATOM 809 CZ ARG A 10 15.222 -10.557 -4.375 1.00 0.00 C ATOM 810 NH1 ARG A 10 15.715 -10.755 -3.134 1.00 0.00 N ATOM 811 NH2 ARG A 10 14.102 -11.145 -4.752 1.00 0.00 N ATOM 0 H ARG A 10 15.260 -6.502 -2.322 1.00 0.00 H new ATOM 0 HA ARG A 10 17.814 -6.506 -1.122 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.325 -8.248 -2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.678 -8.482 -2.172 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.753 -7.555 -4.204 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.302 -6.906 -4.703 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.661 -8.822 -5.869 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.778 -9.677 -4.344 1.00 0.00 H new ATOM 0 HE ARG A 10 15.460 -9.633 -6.175 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.581 -10.297 -2.850 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.221 -11.363 -2.480 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.736 -10.990 -5.691 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.603 -11.754 -4.104 1.00 0.00 H new ATOM 824 N LYS A 11 17.422 -4.591 -3.657 1.00 0.00 N ATOM 825 CA LYS A 11 18.051 -3.621 -4.535 1.00 0.00 C ATOM 826 C LYS A 11 17.780 -2.210 -4.008 1.00 0.00 C ATOM 827 O LYS A 11 17.611 -1.274 -4.788 1.00 0.00 O ATOM 828 CB LYS A 11 17.599 -3.834 -5.981 1.00 0.00 C ATOM 829 CG LYS A 11 18.202 -2.776 -6.906 1.00 0.00 C ATOM 830 CD LYS A 11 18.325 -3.303 -8.337 1.00 0.00 C ATOM 831 CE LYS A 11 19.468 -4.316 -8.450 1.00 0.00 C ATOM 832 NZ LYS A 11 20.749 -3.624 -8.711 1.00 0.00 N ATOM 0 H LYS A 11 16.405 -4.526 -3.609 1.00 0.00 H new ATOM 0 HA LYS A 11 19.132 -3.758 -4.540 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.897 -4.827 -6.316 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.511 -3.792 -6.035 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.579 -1.882 -6.897 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.185 -2.483 -6.537 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.388 -3.771 -8.638 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.501 -2.473 -9.021 1.00 0.00 H new ATOM 0 HE2 LYS A 11 19.541 -4.895 -7.529 1.00 0.00 H new ATOM 0 HE3 LYS A 11 19.258 -5.022 -9.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.514 -4.325 -8.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 20.681 -3.091 -9.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 20.955 -2.968 -7.930 1.00 0.00 H new ATOM 845 N THR A 12 17.746 -2.103 -2.688 1.00 0.00 N ATOM 846 CA THR A 12 17.498 -0.822 -2.048 1.00 0.00 C ATOM 847 C THR A 12 16.482 -0.011 -2.854 1.00 0.00 C ATOM 848 O THR A 12 16.710 1.162 -3.145 1.00 0.00 O ATOM 849 CB THR A 12 18.843 -0.112 -1.874 1.00 0.00 C ATOM 850 OG1 THR A 12 18.588 0.875 -0.878 1.00 0.00 O ATOM 851 CG2 THR A 12 19.240 0.699 -3.109 1.00 0.00 C ATOM 0 H THR A 12 17.886 -2.882 -2.044 1.00 0.00 H new ATOM 0 HA THR A 12 17.053 -0.952 -1.061 1.00 0.00 H new ATOM 0 HB THR A 12 19.617 -0.848 -1.659 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.408 1.382 -0.702 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.201 1.182 -2.933 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.320 0.035 -3.970 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.483 1.458 -3.305 1.00 0.00 H new ATOM 859 N VAL A 13 15.382 -0.668 -3.191 1.00 0.00 N ATOM 860 CA VAL A 13 14.330 -0.021 -3.957 1.00 0.00 C ATOM 861 C VAL A 13 14.196 1.435 -3.506 1.00 0.00 C ATOM 862 O VAL A 13 14.536 1.770 -2.373 1.00 0.00 O ATOM 863 CB VAL A 13 13.026 -0.810 -3.825 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.090 -2.114 -4.622 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.697 -1.083 -2.355 1.00 0.00 C ATOM 0 H VAL A 13 15.196 -1.641 -2.948 1.00 0.00 H new ATOM 0 HA VAL A 13 14.582 -0.010 -5.017 1.00 0.00 H new ATOM 0 HB VAL A 13 12.223 -0.202 -4.242 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.150 -2.655 -4.511 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.256 -1.889 -5.675 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.909 -2.729 -4.249 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.765 -1.645 -2.289 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.503 -1.662 -1.903 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.588 -0.137 -1.825 1.00 0.00 H new ATOM 875 N LYS A 14 13.701 2.260 -4.417 1.00 0.00 N ATOM 876 CA LYS A 14 13.518 3.671 -4.126 1.00 0.00 C ATOM 877 C LYS A 14 12.031 3.955 -3.909 1.00 0.00 C ATOM 878 O LYS A 14 11.182 3.402 -4.606 1.00 0.00 O ATOM 879 CB LYS A 14 14.154 4.530 -5.222 1.00 0.00 C ATOM 880 CG LYS A 14 13.198 4.706 -6.404 1.00 0.00 C ATOM 881 CD LYS A 14 13.942 4.573 -7.735 1.00 0.00 C ATOM 882 CE LYS A 14 14.292 5.948 -8.306 1.00 0.00 C ATOM 883 NZ LYS A 14 15.538 5.878 -9.102 1.00 0.00 N ATOM 0 H LYS A 14 13.421 1.978 -5.357 1.00 0.00 H new ATOM 0 HA LYS A 14 14.032 3.939 -3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.420 5.506 -4.816 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.079 4.064 -5.563 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.406 3.959 -6.350 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.719 5.684 -6.347 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.853 3.993 -7.590 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.325 4.025 -8.448 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.474 6.308 -8.931 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.412 6.665 -7.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.761 6.820 -9.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.319 5.556 -8.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.411 5.209 -9.888 1.00 0.00 H new ATOM 896 N CYS A 15 11.761 4.815 -2.938 1.00 0.00 N ATOM 897 CA CYS A 15 10.391 5.179 -2.620 1.00 0.00 C ATOM 898 C CYS A 15 9.887 6.144 -3.694 1.00 0.00 C ATOM 899 O CYS A 15 10.405 7.251 -3.831 1.00 0.00 O ATOM 900 CB CYS A 15 10.275 5.777 -1.216 1.00 0.00 C ATOM 901 SG CYS A 15 8.521 6.116 -0.822 1.00 0.00 S ATOM 0 H CYS A 15 12.468 5.270 -2.361 1.00 0.00 H new ATOM 0 HA CYS A 15 9.768 4.285 -2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.694 5.088 -0.483 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.854 6.698 -1.155 1.00 0.00 H new ATOM 0 HG CYS A 15 8.394 6.317 0.456 1.00 0.00 H new ATOM 906 N PHE A 16 8.883 5.690 -4.429 1.00 0.00 N ATOM 907 CA PHE A 16 8.304 6.499 -5.488 1.00 0.00 C ATOM 908 C PHE A 16 7.340 7.541 -4.916 1.00 0.00 C ATOM 909 O PHE A 16 6.620 8.203 -5.663 1.00 0.00 O ATOM 910 CB PHE A 16 7.527 5.550 -6.402 1.00 0.00 C ATOM 911 CG PHE A 16 8.399 4.817 -7.423 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.352 5.495 -8.117 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.221 3.486 -7.637 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.161 4.815 -9.063 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.031 2.804 -8.585 1.00 0.00 C ATOM 916 CZ PHE A 16 9.984 3.483 -9.278 1.00 0.00 C ATOM 0 H PHE A 16 8.455 4.771 -4.312 1.00 0.00 H new ATOM 0 HA PHE A 16 9.091 7.027 -6.026 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.008 4.814 -5.788 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.763 6.118 -6.933 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.493 6.552 -7.948 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.464 2.947 -7.087 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.918 5.355 -9.613 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.890 1.747 -8.755 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.600 2.965 -9.999 1.00 0.00 H new ATOM 926 N ASN A 17 7.356 7.654 -3.596 1.00 0.00 N ATOM 927 CA ASN A 17 6.492 8.604 -2.915 1.00 0.00 C ATOM 928 C ASN A 17 7.316 9.819 -2.486 1.00 0.00 C ATOM 929 O ASN A 17 7.023 10.945 -2.886 1.00 0.00 O ATOM 930 CB ASN A 17 5.874 7.985 -1.660 1.00 0.00 C ATOM 931 CG ASN A 17 4.597 8.724 -1.256 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.915 9.329 -2.068 1.00 0.00 O ATOM 933 ND2 ASN A 17 4.311 8.642 0.039 1.00 0.00 N ATOM 0 H ASN A 17 7.954 7.103 -2.980 1.00 0.00 H new ATOM 0 HA ASN A 17 5.698 8.891 -3.604 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.648 6.934 -1.842 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.593 8.020 -0.841 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.478 9.102 0.407 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.924 8.119 0.665 1.00 0.00 H new ATOM 940 N CYS A 18 8.331 9.551 -1.677 1.00 0.00 N ATOM 941 CA CYS A 18 9.199 10.609 -1.190 1.00 0.00 C ATOM 942 C CYS A 18 10.391 10.730 -2.143 1.00 0.00 C ATOM 943 O CYS A 18 10.853 11.834 -2.427 1.00 0.00 O ATOM 944 CB CYS A 18 9.645 10.356 0.252 1.00 0.00 C ATOM 945 SG CYS A 18 10.499 8.740 0.369 1.00 0.00 S ATOM 0 H CYS A 18 8.571 8.616 -1.347 1.00 0.00 H new ATOM 0 HA CYS A 18 8.652 11.552 -1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.312 11.153 0.580 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.781 10.369 0.916 1.00 0.00 H new ATOM 0 HG CYS A 18 9.671 7.788 0.056 1.00 0.00 H new ATOM 950 N GLY A 19 10.854 9.579 -2.609 1.00 0.00 N ATOM 951 CA GLY A 19 11.982 9.542 -3.523 1.00 0.00 C ATOM 952 C GLY A 19 13.265 9.134 -2.795 1.00 0.00 C ATOM 953 O GLY A 19 14.363 9.510 -3.206 1.00 0.00 O ATOM 0 H GLY A 19 10.468 8.665 -2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.778 8.838 -4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.116 10.522 -3.981 1.00 0.00 H new ATOM 957 N LYS A 20 13.084 8.370 -1.727 1.00 0.00 N ATOM 958 CA LYS A 20 14.213 7.907 -0.939 1.00 0.00 C ATOM 959 C LYS A 20 14.632 6.518 -1.423 1.00 0.00 C ATOM 960 O LYS A 20 14.106 6.018 -2.416 1.00 0.00 O ATOM 961 CB LYS A 20 13.883 7.965 0.554 1.00 0.00 C ATOM 962 CG LYS A 20 14.133 9.365 1.117 1.00 0.00 C ATOM 963 CD LYS A 20 13.486 9.527 2.494 1.00 0.00 C ATOM 964 CE LYS A 20 13.697 10.941 3.037 1.00 0.00 C ATOM 965 NZ LYS A 20 12.395 11.599 3.290 1.00 0.00 N ATOM 0 H LYS A 20 12.173 8.060 -1.390 1.00 0.00 H new ATOM 0 HA LYS A 20 15.071 8.565 -1.078 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.841 7.687 0.711 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.491 7.239 1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.206 9.544 1.192 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.732 10.113 0.433 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.419 9.316 2.425 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.911 8.801 3.187 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.276 10.900 3.960 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.275 11.528 2.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.556 12.558 3.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.856 11.655 2.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.857 11.047 3.987 1.00 0.00 H new ATOM 978 N GLU A 21 15.574 5.933 -0.699 1.00 0.00 N ATOM 979 CA GLU A 21 16.071 4.612 -1.041 1.00 0.00 C ATOM 980 C GLU A 21 16.154 3.735 0.210 1.00 0.00 C ATOM 981 O GLU A 21 16.867 4.064 1.157 1.00 0.00 O ATOM 982 CB GLU A 21 17.428 4.699 -1.741 1.00 0.00 C ATOM 983 CG GLU A 21 17.294 4.403 -3.236 1.00 0.00 C ATOM 984 CD GLU A 21 18.461 5.007 -4.022 1.00 0.00 C ATOM 985 OE1 GLU A 21 18.876 6.141 -3.740 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.940 4.254 -4.953 1.00 0.00 O ATOM 0 H GLU A 21 16.007 6.351 0.125 1.00 0.00 H new ATOM 0 HA GLU A 21 15.370 4.152 -1.737 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.851 5.694 -1.600 1.00 0.00 H new ATOM 0 HB3 GLU A 21 18.121 3.991 -1.287 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.263 3.325 -3.396 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.353 4.808 -3.607 1.00 0.00 H new ATOM 994 N GLY A 22 15.416 2.635 0.173 1.00 0.00 N ATOM 995 CA GLY A 22 15.398 1.708 1.292 1.00 0.00 C ATOM 996 C GLY A 22 13.971 1.258 1.608 1.00 0.00 C ATOM 997 O GLY A 22 13.766 0.355 2.419 1.00 0.00 O ATOM 0 H GLY A 22 14.826 2.365 -0.614 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.014 0.839 1.059 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.836 2.183 2.170 1.00 0.00 H new ATOM 1001 N HIS A 23 13.021 1.908 0.953 1.00 0.00 N ATOM 1002 CA HIS A 23 11.618 1.585 1.154 1.00 0.00 C ATOM 1003 C HIS A 23 10.811 2.024 -0.070 1.00 0.00 C ATOM 1004 O HIS A 23 11.242 2.893 -0.825 1.00 0.00 O ATOM 1005 CB HIS A 23 11.101 2.200 2.456 1.00 0.00 C ATOM 1006 CG HIS A 23 10.759 3.668 2.349 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.681 4.672 2.590 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.590 4.289 2.025 1.00 0.00 C ATOM 1009 CE1 HIS A 23 11.082 5.840 2.417 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.785 5.601 2.067 1.00 0.00 N ATOM 0 H HIS A 23 13.195 2.657 0.283 1.00 0.00 H new ATOM 0 HA HIS A 23 11.500 0.506 1.257 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.214 1.653 2.777 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.855 2.069 3.232 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.656 4.535 2.856 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.662 3.797 1.776 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.540 6.811 2.533 1.00 0.00 H new ATOM 1018 N ILE A 24 9.652 1.400 -0.228 1.00 0.00 N ATOM 1019 CA ILE A 24 8.780 1.714 -1.347 1.00 0.00 C ATOM 1020 C ILE A 24 7.555 2.475 -0.836 1.00 0.00 C ATOM 1021 O ILE A 24 7.220 2.397 0.345 1.00 0.00 O ATOM 1022 CB ILE A 24 8.434 0.445 -2.129 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.405 -0.400 -1.375 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.696 -0.353 -2.465 1.00 0.00 C ATOM 1025 CD1 ILE A 24 6.905 -1.556 -2.243 1.00 0.00 C ATOM 0 H ILE A 24 9.297 0.679 0.400 1.00 0.00 H new ATOM 0 HA ILE A 24 9.289 2.368 -2.055 1.00 0.00 H new ATOM 0 HB ILE A 24 7.978 0.740 -3.074 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.851 -0.793 -0.461 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.564 0.226 -1.076 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.422 -1.250 -3.021 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.363 0.260 -3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.202 -0.638 -1.543 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.175 -2.141 -1.684 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.438 -1.159 -3.144 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.745 -2.193 -2.520 1.00 0.00 H new ATOM 1037 N ALA A 25 6.920 3.193 -1.750 1.00 0.00 N ATOM 1038 CA ALA A 25 5.740 3.967 -1.407 1.00 0.00 C ATOM 1039 C ALA A 25 4.765 3.082 -0.627 1.00 0.00 C ATOM 1040 O ALA A 25 4.083 3.555 0.282 1.00 0.00 O ATOM 1041 CB ALA A 25 5.116 4.540 -2.681 1.00 0.00 C ATOM 0 H ALA A 25 7.201 3.255 -2.729 1.00 0.00 H new ATOM 0 HA ALA A 25 6.006 4.809 -0.768 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.230 5.121 -2.423 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.839 5.184 -3.182 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.834 3.724 -3.347 1.00 0.00 H new ATOM 1047 N LYS A 26 4.728 1.814 -1.011 1.00 0.00 N ATOM 1048 CA LYS A 26 3.847 0.860 -0.359 1.00 0.00 C ATOM 1049 C LYS A 26 4.198 0.783 1.128 1.00 0.00 C ATOM 1050 O LYS A 26 3.311 0.806 1.981 1.00 0.00 O ATOM 1051 CB LYS A 26 3.900 -0.491 -1.074 1.00 0.00 C ATOM 1052 CG LYS A 26 3.624 -0.331 -2.570 1.00 0.00 C ATOM 1053 CD LYS A 26 2.140 -0.540 -2.880 1.00 0.00 C ATOM 1054 CE LYS A 26 1.842 -2.013 -3.166 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.417 -2.193 -3.523 1.00 0.00 N ATOM 0 H LYS A 26 5.294 1.425 -1.765 1.00 0.00 H new ATOM 0 HA LYS A 26 2.810 1.190 -0.425 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.880 -0.945 -0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.166 -1.167 -0.636 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.931 0.663 -2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.221 -1.049 -3.132 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.537 -0.200 -2.038 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.856 0.066 -3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.475 -2.367 -3.980 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.083 -2.616 -2.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.231 -3.198 -3.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.181 -1.874 -2.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.198 -1.633 -4.372 1.00 0.00 H new ATOM 1068 N ASN A 27 5.493 0.693 1.394 1.00 0.00 N ATOM 1069 CA ASN A 27 5.972 0.612 2.764 1.00 0.00 C ATOM 1070 C ASN A 27 6.340 2.013 3.254 1.00 0.00 C ATOM 1071 O ASN A 27 6.957 2.164 4.308 1.00 0.00 O ATOM 1072 CB ASN A 27 7.220 -0.266 2.860 1.00 0.00 C ATOM 1073 CG ASN A 27 6.870 -1.742 2.664 1.00 0.00 C ATOM 1074 OD1 ASN A 27 6.981 -2.558 3.564 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.441 -2.038 1.440 1.00 0.00 N ATOM 0 H ASN A 27 6.225 0.674 0.684 1.00 0.00 H new ATOM 0 HA ASN A 27 5.179 0.179 3.374 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.945 0.043 2.106 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.693 -0.127 3.832 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.181 -2.997 1.209 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.372 -1.306 0.733 1.00 0.00 H new ATOM 1082 N CYS A 28 5.945 3.004 2.468 1.00 0.00 N ATOM 1083 CA CYS A 28 6.226 4.388 2.810 1.00 0.00 C ATOM 1084 C CYS A 28 5.148 4.872 3.782 1.00 0.00 C ATOM 1085 O CYS A 28 3.957 4.710 3.523 1.00 0.00 O ATOM 1086 CB CYS A 28 6.308 5.273 1.563 1.00 0.00 C ATOM 1087 SG CYS A 28 6.738 6.986 2.039 1.00 0.00 S ATOM 0 H CYS A 28 5.433 2.876 1.595 1.00 0.00 H new ATOM 0 HA CYS A 28 7.203 4.455 3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.057 4.879 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.354 5.262 1.036 1.00 0.00 H new ATOM 0 HG CYS A 28 8.022 7.077 2.220 1.00 0.00 H new ATOM 1092 N ARG A 29 5.606 5.455 4.880 1.00 0.00 N ATOM 1093 CA ARG A 29 4.695 5.963 5.891 1.00 0.00 C ATOM 1094 C ARG A 29 3.987 7.222 5.386 1.00 0.00 C ATOM 1095 O ARG A 29 2.852 7.496 5.768 1.00 0.00 O ATOM 1096 CB ARG A 29 5.440 6.290 7.187 1.00 0.00 C ATOM 1097 CG ARG A 29 5.519 5.065 8.100 1.00 0.00 C ATOM 1098 CD ARG A 29 6.880 4.986 8.795 1.00 0.00 C ATOM 1099 NE ARG A 29 6.720 5.221 10.247 1.00 0.00 N ATOM 1100 CZ ARG A 29 6.460 4.248 11.148 1.00 0.00 C ATOM 1101 NH1 ARG A 29 6.327 2.965 10.751 1.00 0.00 N ATOM 1102 NH2 ARG A 29 6.336 4.572 12.421 1.00 0.00 N ATOM 0 H ARG A 29 6.595 5.587 5.091 1.00 0.00 H new ATOM 0 HA ARG A 29 3.958 5.186 6.094 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.446 6.639 6.954 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.933 7.103 7.707 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.727 5.112 8.848 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.352 4.160 7.516 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.329 4.008 8.624 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.558 5.727 8.371 1.00 0.00 H new ATOM 0 HE ARG A 29 6.812 6.177 10.589 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.423 2.724 9.765 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.131 2.236 11.437 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.436 5.544 12.712 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.140 3.850 13.114 1.00 0.00 H new ATOM 1115 N ALA A 30 4.689 7.954 4.534 1.00 0.00 N ATOM 1116 CA ALA A 30 4.143 9.178 3.971 1.00 0.00 C ATOM 1117 C ALA A 30 2.833 8.860 3.245 1.00 0.00 C ATOM 1118 O ALA A 30 2.588 7.713 2.875 1.00 0.00 O ATOM 1119 CB ALA A 30 5.178 9.823 3.049 1.00 0.00 C ATOM 0 H ALA A 30 5.631 7.723 4.219 1.00 0.00 H new ATOM 0 HA ALA A 30 3.918 9.896 4.760 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.768 10.741 2.627 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.078 10.056 3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.427 9.133 2.243 1.00 0.00 H new ATOM 1125 N PRO A 31 2.007 9.924 3.061 1.00 0.00 N ATOM 1126 CA PRO A 31 0.728 9.769 2.388 1.00 0.00 C ATOM 1127 C PRO A 31 0.920 9.612 0.877 1.00 0.00 C ATOM 1128 O PRO A 31 1.812 10.226 0.295 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.065 11.011 2.759 1.00 0.00 C ATOM 1130 CG PRO A 31 0.956 12.029 3.242 1.00 0.00 C ATOM 1131 CD PRO A 31 2.264 11.295 3.489 1.00 0.00 C ATOM 0 HA PRO A 31 0.198 8.868 2.695 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -0.620 11.391 1.901 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -0.795 10.790 3.538 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.093 12.814 2.499 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.611 12.512 4.156 1.00 0.00 H new ATOM 0 HD2 PRO A 31 3.081 11.740 2.921 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.548 11.335 4.541 1.00 0.00 H new ATOM 1139 N ARG A 32 0.068 8.787 0.288 1.00 0.00 N ATOM 1140 CA ARG A 32 0.132 8.542 -1.143 1.00 0.00 C ATOM 1141 C ARG A 32 0.006 9.858 -1.913 1.00 0.00 C ATOM 1142 O ARG A 32 -1.071 10.450 -1.966 1.00 0.00 O ATOM 1143 CB ARG A 32 -0.978 7.589 -1.589 1.00 0.00 C ATOM 1144 CG ARG A 32 -0.933 6.283 -0.793 1.00 0.00 C ATOM 1145 CD ARG A 32 0.364 5.520 -1.067 1.00 0.00 C ATOM 1146 NE ARG A 32 0.088 4.342 -1.920 1.00 0.00 N ATOM 1147 CZ ARG A 32 -0.793 3.370 -1.607 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -1.494 3.426 -0.454 1.00 0.00 N ATOM 1149 NH2 ARG A 32 -0.962 2.363 -2.444 1.00 0.00 N ATOM 0 H ARG A 32 -0.671 8.279 0.775 1.00 0.00 H new ATOM 0 HA ARG A 32 1.097 8.083 -1.358 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.948 8.067 -1.455 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.872 7.375 -2.652 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.014 6.499 0.272 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.788 5.661 -1.058 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.084 6.175 -1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.814 5.201 -0.127 1.00 0.00 H new ATOM 0 HE ARG A 32 0.596 4.260 -2.800 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.359 4.207 0.187 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.158 2.687 -0.225 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.430 2.328 -3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.625 1.620 -2.221 1.00 0.00 H new ATOM 1162 N LYS A 33 1.121 10.278 -2.492 1.00 0.00 N ATOM 1163 CA LYS A 33 1.149 11.512 -3.257 1.00 0.00 C ATOM 1164 C LYS A 33 2.048 11.328 -4.481 1.00 0.00 C ATOM 1165 O LYS A 33 2.540 10.230 -4.735 1.00 0.00 O ATOM 1166 CB LYS A 33 1.558 12.686 -2.365 1.00 0.00 C ATOM 1167 CG LYS A 33 3.030 12.582 -1.962 1.00 0.00 C ATOM 1168 CD LYS A 33 3.214 12.886 -0.473 1.00 0.00 C ATOM 1169 CE LYS A 33 3.609 14.347 -0.257 1.00 0.00 C ATOM 1170 NZ LYS A 33 3.944 14.588 1.164 1.00 0.00 N ATOM 0 H LYS A 33 2.013 9.785 -2.446 1.00 0.00 H new ATOM 0 HA LYS A 33 0.152 11.754 -3.626 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.387 13.625 -2.892 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.933 12.704 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.401 11.581 -2.181 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.623 13.278 -2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.289 12.673 0.062 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.981 12.233 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.464 14.596 -0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.790 15.000 -0.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.210 15.585 1.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.118 14.370 1.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.740 13.978 1.441 1.00 0.00 H new ATOM 1183 N LYS A 34 2.236 12.421 -5.208 1.00 0.00 N ATOM 1184 CA LYS A 34 3.067 12.394 -6.399 1.00 0.00 C ATOM 1185 C LYS A 34 3.924 13.660 -6.446 1.00 0.00 C ATOM 1186 O LYS A 34 3.984 14.336 -7.473 1.00 0.00 O ATOM 1187 CB LYS A 34 2.206 12.187 -7.648 1.00 0.00 C ATOM 1188 CG LYS A 34 2.165 10.710 -8.046 1.00 0.00 C ATOM 1189 CD LYS A 34 1.143 10.471 -9.160 1.00 0.00 C ATOM 1190 CE LYS A 34 1.147 9.006 -9.601 1.00 0.00 C ATOM 1191 NZ LYS A 34 0.834 8.898 -11.043 1.00 0.00 N ATOM 0 H LYS A 34 1.827 13.330 -4.994 1.00 0.00 H new ATOM 0 HA LYS A 34 3.751 11.546 -6.367 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.194 12.545 -7.460 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.605 12.779 -8.472 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.153 10.392 -8.379 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.911 10.102 -7.178 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.148 10.747 -8.811 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.371 11.112 -10.012 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.122 8.562 -9.400 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.415 8.443 -9.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.841 7.897 -11.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.106 9.303 -11.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.547 9.418 -11.593 1.00 0.00 H new ATOM 1204 N GLY A 35 4.566 13.944 -5.323 1.00 0.00 N ATOM 1205 CA GLY A 35 5.417 15.117 -5.223 1.00 0.00 C ATOM 1206 C GLY A 35 6.808 14.836 -5.796 1.00 0.00 C ATOM 1207 O GLY A 35 7.535 13.988 -5.281 1.00 0.00 O ATOM 0 H GLY A 35 4.514 13.382 -4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.960 15.949 -5.759 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.504 15.420 -4.179 1.00 0.00 H new ATOM 1211 N CYS A 36 7.136 15.563 -6.854 1.00 0.00 N ATOM 1212 CA CYS A 36 8.427 15.403 -7.501 1.00 0.00 C ATOM 1213 C CYS A 36 9.519 15.592 -6.448 1.00 0.00 C ATOM 1214 O CYS A 36 9.586 16.635 -5.798 1.00 0.00 O ATOM 1215 CB CYS A 36 8.593 16.367 -8.677 1.00 0.00 C ATOM 1216 SG CYS A 36 10.308 16.291 -9.310 1.00 0.00 S ATOM 0 H CYS A 36 6.530 16.264 -7.279 1.00 0.00 H new ATOM 0 HA CYS A 36 8.503 14.402 -7.924 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.892 16.110 -9.471 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.358 17.383 -8.361 1.00 0.00 H new ATOM 0 HG CYS A 36 10.849 15.161 -8.963 1.00 0.00 H new ATOM 1221 N TRP A 37 10.350 14.569 -6.312 1.00 0.00 N ATOM 1222 CA TRP A 37 11.438 14.611 -5.349 1.00 0.00 C ATOM 1223 C TRP A 37 12.619 15.331 -6.001 1.00 0.00 C ATOM 1224 O TRP A 37 13.773 14.972 -5.769 1.00 0.00 O ATOM 1225 CB TRP A 37 11.790 13.204 -4.860 1.00 0.00 C ATOM 1226 CG TRP A 37 10.762 12.137 -5.239 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.526 11.970 -4.750 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.933 11.089 -6.217 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.891 10.894 -5.336 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.772 10.342 -6.258 1.00 0.00 C ATOM 1231 CE3 TRP A 37 12.030 10.782 -7.040 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.599 9.240 -7.104 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.841 9.678 -7.881 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.680 8.916 -7.933 1.00 0.00 C ATOM 0 H TRP A 37 10.292 13.706 -6.853 1.00 0.00 H new ATOM 0 HA TRP A 37 11.144 15.164 -4.457 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.760 12.921 -5.269 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.895 13.223 -3.775 1.00 0.00 H new ATOM 0 HD1 TRP A 37 9.082 12.599 -3.992 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.948 10.564 -5.130 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.947 11.353 -7.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.681 8.671 -7.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.654 9.399 -8.535 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.612 8.077 -8.610 1.00 0.00 H new ATOM 1245 N LYS A 38 12.291 16.333 -6.802 1.00 0.00 N ATOM 1246 CA LYS A 38 13.311 17.107 -7.488 1.00 0.00 C ATOM 1247 C LYS A 38 13.013 18.598 -7.321 1.00 0.00 C ATOM 1248 O LYS A 38 13.894 19.374 -6.952 1.00 0.00 O ATOM 1249 CB LYS A 38 13.428 16.663 -8.949 1.00 0.00 C ATOM 1250 CG LYS A 38 14.892 16.454 -9.342 1.00 0.00 C ATOM 1251 CD LYS A 38 15.535 15.352 -8.498 1.00 0.00 C ATOM 1252 CE LYS A 38 16.904 15.791 -7.975 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.043 15.455 -6.540 1.00 0.00 N ATOM 0 H LYS A 38 11.333 16.627 -6.992 1.00 0.00 H new ATOM 0 HA LYS A 38 14.290 16.926 -7.044 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.872 15.737 -9.097 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.977 17.413 -9.598 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.955 16.191 -10.398 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.444 17.385 -9.212 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.884 15.104 -7.660 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.643 14.447 -9.096 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.692 15.302 -8.547 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.027 16.865 -8.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.978 15.760 -6.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.302 15.942 -5.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.947 14.427 -6.413 1.00 0.00 H new ATOM 1266 N CYS A 39 11.768 18.955 -7.601 1.00 0.00 N ATOM 1267 CA CYS A 39 11.343 20.340 -7.486 1.00 0.00 C ATOM 1268 C CYS A 39 10.385 20.451 -6.298 1.00 0.00 C ATOM 1269 O CYS A 39 10.324 21.489 -5.640 1.00 0.00 O ATOM 1270 CB CYS A 39 10.705 20.845 -8.782 1.00 0.00 C ATOM 1271 SG CYS A 39 9.371 19.708 -9.308 1.00 0.00 S ATOM 0 H CYS A 39 11.040 18.309 -7.907 1.00 0.00 H new ATOM 0 HA CYS A 39 12.211 20.976 -7.313 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.302 21.847 -8.632 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.461 20.919 -9.564 1.00 0.00 H new ATOM 0 HG CYS A 39 9.814 18.486 -9.298 1.00 0.00 H new ATOM 1276 N GLY A 40 9.662 19.368 -6.058 1.00 0.00 N ATOM 1277 CA GLY A 40 8.711 19.330 -4.960 1.00 0.00 C ATOM 1278 C GLY A 40 7.305 19.697 -5.440 1.00 0.00 C ATOM 1279 O GLY A 40 6.464 20.117 -4.647 1.00 0.00 O ATOM 0 H GLY A 40 9.715 18.509 -6.605 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.700 18.334 -4.518 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.025 20.022 -4.178 1.00 0.00 H new ATOM 1283 N LYS A 41 7.094 19.523 -6.736 1.00 0.00 N ATOM 1284 CA LYS A 41 5.804 19.830 -7.332 1.00 0.00 C ATOM 1285 C LYS A 41 5.001 18.538 -7.492 1.00 0.00 C ATOM 1286 O LYS A 41 5.426 17.622 -8.195 1.00 0.00 O ATOM 1287 CB LYS A 41 5.987 20.606 -8.638 1.00 0.00 C ATOM 1288 CG LYS A 41 5.276 21.959 -8.576 1.00 0.00 C ATOM 1289 CD LYS A 41 6.111 22.983 -7.805 1.00 0.00 C ATOM 1290 CE LYS A 41 5.616 24.406 -8.070 1.00 0.00 C ATOM 1291 NZ LYS A 41 4.236 24.579 -7.561 1.00 0.00 N ATOM 0 H LYS A 41 7.794 19.173 -7.390 1.00 0.00 H new ATOM 0 HA LYS A 41 5.229 20.485 -6.678 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.049 20.758 -8.829 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.594 20.022 -9.470 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.090 22.323 -9.587 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.304 21.841 -8.096 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.060 22.769 -6.737 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.158 22.898 -8.097 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.280 25.124 -7.588 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.644 24.614 -9.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.953 25.575 -7.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.586 23.980 -8.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.198 24.303 -6.559 1.00 0.00 H new ATOM 1304 N GLU A 42 3.853 18.506 -6.831 1.00 0.00 N ATOM 1305 CA GLU A 42 2.987 17.341 -6.891 1.00 0.00 C ATOM 1306 C GLU A 42 2.177 17.348 -8.189 1.00 0.00 C ATOM 1307 O GLU A 42 1.442 18.296 -8.460 1.00 0.00 O ATOM 1308 CB GLU A 42 2.067 17.278 -5.671 1.00 0.00 C ATOM 1309 CG GLU A 42 1.250 18.565 -5.533 1.00 0.00 C ATOM 1310 CD GLU A 42 0.125 18.393 -4.511 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -0.168 17.263 -4.094 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -0.454 19.487 -4.148 1.00 0.00 O ATOM 0 H GLU A 42 3.503 19.268 -6.251 1.00 0.00 H new ATOM 0 HA GLU A 42 3.611 16.448 -6.880 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.395 16.424 -5.761 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.661 17.122 -4.771 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.902 19.383 -5.227 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.829 18.838 -6.500 1.00 0.00 H new ATOM 1320 N GLY A 43 2.339 16.281 -8.957 1.00 0.00 N ATOM 1321 CA GLY A 43 1.632 16.153 -10.219 1.00 0.00 C ATOM 1322 C GLY A 43 2.501 15.452 -11.266 1.00 0.00 C ATOM 1323 O GLY A 43 2.064 14.490 -11.897 1.00 0.00 O ATOM 0 H GLY A 43 2.950 15.497 -8.729 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.711 15.589 -10.069 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.345 17.140 -10.581 1.00 0.00 H new ATOM 1327 N HIS A 44 3.714 15.961 -11.419 1.00 0.00 N ATOM 1328 CA HIS A 44 4.649 15.396 -12.377 1.00 0.00 C ATOM 1329 C HIS A 44 5.635 14.478 -11.653 1.00 0.00 C ATOM 1330 O HIS A 44 5.529 14.277 -10.444 1.00 0.00 O ATOM 1331 CB HIS A 44 5.343 16.500 -13.175 1.00 0.00 C ATOM 1332 CG HIS A 44 6.351 17.294 -12.379 1.00 0.00 C ATOM 1333 ND1 HIS A 44 6.049 18.507 -11.784 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.656 17.034 -12.083 1.00 0.00 C ATOM 1335 CE1 HIS A 44 7.133 18.948 -11.162 1.00 0.00 C ATOM 1336 NE2 HIS A 44 8.128 18.035 -11.350 1.00 0.00 N ATOM 0 H HIS A 44 4.072 16.760 -10.895 1.00 0.00 H new ATOM 0 HA HIS A 44 4.108 14.789 -13.103 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.844 16.053 -14.033 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.587 17.181 -13.566 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.212 16.161 -12.392 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.214 19.869 -10.604 1.00 0.00 H new ATOM 0 HE2 HIS A 44 9.078 18.109 -10.987 1.00 0.00 H new ATOM 1344 N GLN A 45 6.573 13.945 -12.423 1.00 0.00 N ATOM 1345 CA GLN A 45 7.578 13.053 -11.870 1.00 0.00 C ATOM 1346 C GLN A 45 8.980 13.540 -12.237 1.00 0.00 C ATOM 1347 O GLN A 45 9.158 14.232 -13.240 1.00 0.00 O ATOM 1348 CB GLN A 45 7.355 11.615 -12.342 1.00 0.00 C ATOM 1349 CG GLN A 45 6.080 11.028 -11.734 1.00 0.00 C ATOM 1350 CD GLN A 45 5.189 10.412 -12.815 1.00 0.00 C ATOM 1351 OE1 GLN A 45 3.975 10.523 -12.792 1.00 0.00 O ATOM 1352 NE2 GLN A 45 5.859 9.759 -13.760 1.00 0.00 N ATOM 0 H GLN A 45 6.658 14.114 -13.425 1.00 0.00 H new ATOM 0 HA GLN A 45 7.485 13.062 -10.784 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.287 11.592 -13.430 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.211 11.000 -12.063 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.341 10.269 -10.997 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.531 11.809 -11.207 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.877 9.705 -13.718 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.355 9.313 -14.526 1.00 0.00 H new ATOM 1361 N MET A 46 9.941 13.161 -11.407 1.00 0.00 N ATOM 1362 CA MET A 46 11.322 13.552 -11.633 1.00 0.00 C ATOM 1363 C MET A 46 11.754 13.238 -13.067 1.00 0.00 C ATOM 1364 O MET A 46 12.463 14.024 -13.692 1.00 0.00 O ATOM 1365 CB MET A 46 12.230 12.808 -10.651 1.00 0.00 C ATOM 1366 CG MET A 46 13.704 13.111 -10.929 1.00 0.00 C ATOM 1367 SD MET A 46 14.644 11.594 -10.957 1.00 0.00 S ATOM 1368 CE MET A 46 14.666 11.275 -12.713 1.00 0.00 C ATOM 0 H MET A 46 9.790 12.587 -10.577 1.00 0.00 H new ATOM 0 HA MET A 46 11.406 14.627 -11.476 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.982 13.098 -9.630 1.00 0.00 H new ATOM 0 HB3 MET A 46 12.055 11.735 -10.729 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.804 13.628 -11.883 1.00 0.00 H new ATOM 0 HG3 MET A 46 14.098 13.778 -10.162 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.424 10.525 -12.937 1.00 0.00 H new ATOM 0 HE2 MET A 46 13.689 10.909 -13.029 1.00 0.00 H new ATOM 0 HE3 MET A 46 14.898 12.196 -13.247 1.00 0.00 H new ATOM 1378 N LYS A 47 11.308 12.085 -13.544 1.00 0.00 N ATOM 1379 CA LYS A 47 11.640 11.656 -14.893 1.00 0.00 C ATOM 1380 C LYS A 47 11.169 12.716 -15.891 1.00 0.00 C ATOM 1381 O LYS A 47 11.861 13.008 -16.865 1.00 0.00 O ATOM 1382 CB LYS A 47 11.074 10.262 -15.166 1.00 0.00 C ATOM 1383 CG LYS A 47 11.994 9.469 -16.097 1.00 0.00 C ATOM 1384 CD LYS A 47 12.290 8.082 -15.525 1.00 0.00 C ATOM 1385 CE LYS A 47 11.089 7.149 -15.698 1.00 0.00 C ATOM 1386 NZ LYS A 47 11.468 5.955 -16.486 1.00 0.00 N ATOM 0 H LYS A 47 10.720 11.435 -13.022 1.00 0.00 H new ATOM 0 HA LYS A 47 12.720 11.565 -15.009 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.952 9.725 -14.226 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.084 10.349 -15.614 1.00 0.00 H new ATOM 0 HG2 LYS A 47 11.527 9.370 -17.077 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.927 10.013 -16.242 1.00 0.00 H new ATOM 0 HD2 LYS A 47 13.160 7.657 -16.025 1.00 0.00 H new ATOM 0 HD3 LYS A 47 12.540 8.167 -14.467 1.00 0.00 H new ATOM 0 HE2 LYS A 47 10.715 6.843 -14.721 1.00 0.00 H new ATOM 0 HE3 LYS A 47 10.278 7.679 -16.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 10.641 5.333 -16.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 11.803 6.251 -17.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.226 5.441 -15.994 1.00 0.00 H new ATOM 1399 N ASP A 48 9.995 13.265 -15.613 1.00 0.00 N ATOM 1400 CA ASP A 48 9.424 14.287 -16.474 1.00 0.00 C ATOM 1401 C ASP A 48 9.419 15.626 -15.735 1.00 0.00 C ATOM 1402 O ASP A 48 8.531 16.452 -15.944 1.00 0.00 O ATOM 1403 CB ASP A 48 7.979 13.947 -16.848 1.00 0.00 C ATOM 1404 CG ASP A 48 7.823 13.051 -18.077 1.00 0.00 C ATOM 1405 OD1 ASP A 48 8.683 12.206 -18.365 1.00 0.00 O ATOM 1406 OD2 ASP A 48 6.749 13.251 -18.765 1.00 0.00 O ATOM 0 H ASP A 48 9.424 13.021 -14.804 1.00 0.00 H new ATOM 0 HA ASP A 48 10.028 14.341 -17.380 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.505 13.457 -15.997 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.437 14.876 -17.023 1.00 0.00 H new ATOM 1412 N CYS A 49 10.420 15.800 -14.884 1.00 0.00 N ATOM 1413 CA CYS A 49 10.543 17.025 -14.113 1.00 0.00 C ATOM 1414 C CYS A 49 10.304 18.210 -15.051 1.00 0.00 C ATOM 1415 O CYS A 49 11.112 18.476 -15.939 1.00 0.00 O ATOM 1416 CB CYS A 49 11.898 17.118 -13.410 1.00 0.00 C ATOM 1417 SG CYS A 49 11.904 18.530 -12.246 1.00 0.00 S ATOM 0 H CYS A 49 11.153 15.112 -14.712 1.00 0.00 H new ATOM 0 HA CYS A 49 9.795 17.034 -13.320 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.102 16.192 -12.872 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.692 17.240 -14.147 1.00 0.00 H new ATOM 0 HG CYS A 49 13.059 18.598 -11.653 1.00 0.00 H new ATOM 1422 N THR A 50 9.190 18.889 -14.823 1.00 0.00 N ATOM 1423 CA THR A 50 8.834 20.039 -15.638 1.00 0.00 C ATOM 1424 C THR A 50 9.695 21.247 -15.259 1.00 0.00 C ATOM 1425 O THR A 50 9.563 22.317 -15.851 1.00 0.00 O ATOM 1426 CB THR A 50 7.334 20.289 -15.475 1.00 0.00 C ATOM 1427 OG1 THR A 50 7.166 20.502 -14.075 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.499 19.039 -15.764 1.00 0.00 C ATOM 0 H THR A 50 8.522 18.665 -14.086 1.00 0.00 H new ATOM 0 HA THR A 50 9.034 19.853 -16.693 1.00 0.00 H new ATOM 0 HB THR A 50 7.026 21.095 -16.141 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.728 19.722 -13.676 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.442 19.270 -15.634 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.676 18.712 -16.789 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.784 18.244 -15.075 1.00 0.00 H new