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 130:sc= -1.13 USER MOD Set 1.2: A 39 CYS SG : rot -51:sc= -5.2! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -7.15! C(o=-14!,f=-15!) USER MOD Set 1.4: A 49 CYS SG : rot 90:sc= -0.253 USER MOD Set 2.1: A 15 CYS SG : rot 166:sc= -1 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.622 K(o=-4,f=-10!) USER MOD Set 2.3: A 18 CYS SG : rot -63:sc= -2.41! USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.957 K(o=-4,f=-12!) USER MOD Set 2.5: A 28 CYS SG : rot 81:sc= -0.236 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -10.8! C(o=-11!,f=-14!) USER MOD Single : A 9 GLN : amide:sc= -1.14 K(o=-1.1,f=-0.12) 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= -2.31 K(o=-2.3,f=-1.5) 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+ -121:sc= 1.23 (180deg=-0.991) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -3.09! C(o=-3.1!,f=-5.5!) USER MOD Single : A 46 MET CE :methyl -150:sc= -0.11 (180deg=-0.664) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -32:sc= 0.83 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.315 -9.990 -2.543 1.00 0.00 N ATOM 714 CA ASN A 5 7.949 -9.136 -3.533 1.00 0.00 C ATOM 715 C ASN A 5 8.680 -7.994 -2.823 1.00 0.00 C ATOM 716 O ASN A 5 9.525 -7.328 -3.419 1.00 0.00 O ATOM 717 CB ASN A 5 6.912 -8.520 -4.473 1.00 0.00 C ATOM 718 CG ASN A 5 7.531 -8.194 -5.834 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.671 -9.043 -6.701 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.892 -6.922 -5.974 1.00 0.00 N ATOM 0 HA ASN A 5 8.642 -9.747 -4.111 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.079 -9.211 -4.604 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.506 -7.612 -4.027 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.314 -6.605 -6.847 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.747 -6.263 -5.209 1.00 0.00 H new ATOM 727 N PHE A 6 8.328 -7.805 -1.560 1.00 0.00 N ATOM 728 CA PHE A 6 8.940 -6.755 -0.763 1.00 0.00 C ATOM 729 C PHE A 6 10.452 -6.960 -0.655 1.00 0.00 C ATOM 730 O PHE A 6 11.177 -6.053 -0.247 1.00 0.00 O ATOM 731 CB PHE A 6 8.325 -6.840 0.636 1.00 0.00 C ATOM 732 CG PHE A 6 9.060 -6.009 1.690 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.099 -6.551 2.380 1.00 0.00 C ATOM 734 CD2 PHE A 6 8.673 -4.729 1.938 1.00 0.00 C ATOM 735 CE1 PHE A 6 10.781 -5.780 3.357 1.00 0.00 C ATOM 736 CE2 PHE A 6 9.354 -3.958 2.917 1.00 0.00 C ATOM 737 CZ PHE A 6 10.395 -4.500 3.606 1.00 0.00 C ATOM 0 H PHE A 6 7.627 -8.360 -1.069 1.00 0.00 H new ATOM 0 HA PHE A 6 8.764 -5.785 -1.227 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.287 -6.510 0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.313 -7.883 0.954 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.405 -7.568 2.184 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.848 -4.299 1.390 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.607 -6.210 3.903 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.046 -2.942 3.115 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.914 -3.914 4.350 1.00 0.00 H new ATOM 747 N ARG A 7 10.883 -8.155 -1.027 1.00 0.00 N ATOM 748 CA ARG A 7 12.297 -8.491 -0.978 1.00 0.00 C ATOM 749 C ARG A 7 13.096 -7.554 -1.887 1.00 0.00 C ATOM 750 O ARG A 7 14.322 -7.503 -1.806 1.00 0.00 O ATOM 751 CB ARG A 7 12.534 -9.938 -1.412 1.00 0.00 C ATOM 752 CG ARG A 7 12.041 -10.170 -2.843 1.00 0.00 C ATOM 753 CD ARG A 7 12.577 -11.489 -3.400 1.00 0.00 C ATOM 754 NE ARG A 7 12.189 -11.633 -4.821 1.00 0.00 N ATOM 755 CZ ARG A 7 10.935 -11.907 -5.239 1.00 0.00 C ATOM 756 NH1 ARG A 7 9.935 -12.069 -4.347 1.00 0.00 N ATOM 757 NH2 ARG A 7 10.701 -12.013 -6.534 1.00 0.00 N ATOM 0 H ARG A 7 10.278 -8.904 -1.364 1.00 0.00 H new ATOM 0 HA ARG A 7 12.631 -8.374 0.053 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.597 -10.171 -1.348 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.017 -10.615 -0.731 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.951 -10.181 -2.859 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.361 -9.345 -3.480 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.663 -11.519 -3.306 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.184 -12.324 -2.821 1.00 0.00 H new ATOM 0 HE ARG A 7 12.914 -11.518 -5.529 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.124 -11.985 -3.348 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.990 -12.276 -4.672 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.462 -11.888 -7.202 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.759 -12.220 -6.867 1.00 0.00 H new ATOM 770 N ASN A 8 12.369 -6.837 -2.730 1.00 0.00 N ATOM 771 CA ASN A 8 12.995 -5.904 -3.652 1.00 0.00 C ATOM 772 C ASN A 8 13.845 -4.906 -2.864 1.00 0.00 C ATOM 773 O ASN A 8 14.724 -4.255 -3.426 1.00 0.00 O ATOM 774 CB ASN A 8 11.945 -5.116 -4.437 1.00 0.00 C ATOM 775 CG ASN A 8 11.048 -4.311 -3.494 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.608 -4.784 -2.459 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.802 -3.072 -3.910 1.00 0.00 N ATOM 0 H ASN A 8 11.352 -6.883 -2.794 1.00 0.00 H new ATOM 0 HA ASN A 8 13.608 -6.478 -4.347 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.439 -4.443 -5.138 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.337 -5.801 -5.027 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.213 -2.454 -3.352 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.203 -2.740 -4.787 1.00 0.00 H new ATOM 784 N GLN A 9 13.553 -4.819 -1.574 1.00 0.00 N ATOM 785 CA GLN A 9 14.279 -3.911 -0.703 1.00 0.00 C ATOM 786 C GLN A 9 15.770 -4.259 -0.698 1.00 0.00 C ATOM 787 O GLN A 9 16.595 -3.464 -0.251 1.00 0.00 O ATOM 788 CB GLN A 9 13.706 -3.935 0.715 1.00 0.00 C ATOM 789 CG GLN A 9 12.565 -2.926 0.863 1.00 0.00 C ATOM 790 CD GLN A 9 12.894 -1.880 1.929 1.00 0.00 C ATOM 791 OE1 GLN A 9 12.141 -1.648 2.860 1.00 0.00 O ATOM 792 NE2 GLN A 9 14.057 -1.263 1.741 1.00 0.00 N ATOM 0 H GLN A 9 12.824 -5.362 -1.112 1.00 0.00 H new ATOM 0 HA GLN A 9 14.163 -2.898 -1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.343 -4.936 0.947 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.494 -3.707 1.433 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.385 -2.433 -0.092 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.646 -3.447 1.131 1.00 0.00 H new ATOM 0 HE21 GLN A 9 14.639 -1.506 0.940 1.00 0.00 H new ATOM 0 HE22 GLN A 9 14.367 -0.547 2.398 1.00 0.00 H new ATOM 801 N ARG A 10 16.069 -5.448 -1.200 1.00 0.00 N ATOM 802 CA ARG A 10 17.445 -5.910 -1.259 1.00 0.00 C ATOM 803 C ARG A 10 18.290 -4.958 -2.108 1.00 0.00 C ATOM 804 O ARG A 10 19.518 -5.008 -2.069 1.00 0.00 O ATOM 805 CB ARG A 10 17.528 -7.319 -1.850 1.00 0.00 C ATOM 806 CG ARG A 10 17.026 -7.338 -3.295 1.00 0.00 C ATOM 807 CD ARG A 10 16.997 -8.765 -3.846 1.00 0.00 C ATOM 808 NE ARG A 10 16.140 -9.619 -2.995 1.00 0.00 N ATOM 809 CZ ARG A 10 16.584 -10.300 -1.917 1.00 0.00 C ATOM 810 NH1 ARG A 10 17.881 -10.233 -1.549 1.00 0.00 N ATOM 811 NH2 ARG A 10 15.729 -11.034 -1.227 1.00 0.00 N ATOM 0 H ARG A 10 15.382 -6.105 -1.570 1.00 0.00 H new ATOM 0 HA ARG A 10 17.831 -5.932 -0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.559 -7.672 -1.815 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.935 -8.006 -1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.027 -6.906 -3.342 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.672 -6.717 -3.916 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.619 -8.761 -4.869 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.008 -9.171 -3.881 1.00 0.00 H new ATOM 0 HE ARG A 10 15.152 -9.698 -3.238 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.535 -9.664 -2.087 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.207 -10.751 -0.733 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.751 -11.080 -1.511 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.047 -11.555 -0.410 1.00 0.00 H new ATOM 824 N LYS A 11 17.597 -4.113 -2.858 1.00 0.00 N ATOM 825 CA LYS A 11 18.267 -3.150 -3.715 1.00 0.00 C ATOM 826 C LYS A 11 17.915 -1.733 -3.258 1.00 0.00 C ATOM 827 O LYS A 11 17.774 -0.829 -4.078 1.00 0.00 O ATOM 828 CB LYS A 11 17.937 -3.421 -5.184 1.00 0.00 C ATOM 829 CG LYS A 11 18.540 -2.344 -6.090 1.00 0.00 C ATOM 830 CD LYS A 11 18.836 -2.902 -7.483 1.00 0.00 C ATOM 831 CE LYS A 11 17.696 -2.588 -8.453 1.00 0.00 C ATOM 832 NZ LYS A 11 18.172 -1.708 -9.543 1.00 0.00 N ATOM 0 H LYS A 11 16.578 -4.076 -2.890 1.00 0.00 H new ATOM 0 HA LYS A 11 19.349 -3.253 -3.630 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.321 -4.400 -5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.856 -3.450 -5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.851 -1.503 -6.170 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.459 -1.962 -5.645 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.766 -2.476 -7.859 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.981 -3.981 -7.423 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.301 -3.514 -8.871 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.878 -2.105 -7.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.386 -1.504 -10.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.528 -0.818 -9.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 18.937 -2.183 -10.063 1.00 0.00 H new ATOM 845 N THR A 12 17.785 -1.584 -1.947 1.00 0.00 N ATOM 846 CA THR A 12 17.453 -0.293 -1.370 1.00 0.00 C ATOM 847 C THR A 12 16.472 0.458 -2.272 1.00 0.00 C ATOM 848 O THR A 12 16.678 1.632 -2.578 1.00 0.00 O ATOM 849 CB THR A 12 18.759 0.466 -1.127 1.00 0.00 C ATOM 850 OG1 THR A 12 18.409 1.461 -0.170 1.00 0.00 O ATOM 851 CG2 THR A 12 19.206 1.268 -2.351 1.00 0.00 C ATOM 0 H THR A 12 17.904 -2.336 -1.269 1.00 0.00 H new ATOM 0 HA THR A 12 16.944 -0.407 -0.413 1.00 0.00 H new ATOM 0 HB THR A 12 19.542 -0.239 -0.849 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.199 1.999 0.046 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.137 1.788 -2.125 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.362 0.592 -3.192 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.437 1.997 -2.609 1.00 0.00 H new ATOM 859 N VAL A 13 15.427 -0.250 -2.675 1.00 0.00 N ATOM 860 CA VAL A 13 14.414 0.336 -3.536 1.00 0.00 C ATOM 861 C VAL A 13 14.164 1.784 -3.112 1.00 0.00 C ATOM 862 O VAL A 13 14.400 2.146 -1.961 1.00 0.00 O ATOM 863 CB VAL A 13 13.147 -0.522 -3.511 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.355 -1.830 -4.276 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.697 -0.793 -2.075 1.00 0.00 C ATOM 0 H VAL A 13 15.260 -1.224 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 13 14.757 0.356 -4.570 1.00 0.00 H new ATOM 0 HB VAL A 13 12.355 0.036 -4.011 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.440 -2.421 -4.242 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.606 -1.609 -5.313 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.168 -2.394 -3.818 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.795 -1.405 -2.086 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.487 -1.320 -1.540 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.488 0.153 -1.575 1.00 0.00 H new ATOM 875 N LYS A 14 13.689 2.573 -4.064 1.00 0.00 N ATOM 876 CA LYS A 14 13.404 3.973 -3.803 1.00 0.00 C ATOM 877 C LYS A 14 11.890 4.174 -3.714 1.00 0.00 C ATOM 878 O LYS A 14 11.131 3.529 -4.436 1.00 0.00 O ATOM 879 CB LYS A 14 14.081 4.862 -4.849 1.00 0.00 C ATOM 880 CG LYS A 14 13.207 5.005 -6.096 1.00 0.00 C ATOM 881 CD LYS A 14 14.053 5.354 -7.322 1.00 0.00 C ATOM 882 CE LYS A 14 14.009 6.857 -7.607 1.00 0.00 C ATOM 883 NZ LYS A 14 14.919 7.198 -8.723 1.00 0.00 N ATOM 0 H LYS A 14 13.494 2.269 -5.018 1.00 0.00 H new ATOM 0 HA LYS A 14 13.823 4.273 -2.843 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.277 5.846 -4.423 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.046 4.436 -5.124 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.668 4.075 -6.275 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.459 5.781 -5.933 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.084 5.041 -7.158 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.687 4.805 -8.189 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.991 7.157 -7.855 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.296 7.411 -6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.878 8.221 -8.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.892 6.930 -8.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.628 6.683 -9.578 1.00 0.00 H new ATOM 896 N CYS A 15 11.494 5.069 -2.820 1.00 0.00 N ATOM 897 CA CYS A 15 10.085 5.362 -2.627 1.00 0.00 C ATOM 898 C CYS A 15 9.636 6.316 -3.736 1.00 0.00 C ATOM 899 O CYS A 15 10.053 7.473 -3.770 1.00 0.00 O ATOM 900 CB CYS A 15 9.812 5.936 -1.235 1.00 0.00 C ATOM 901 SG CYS A 15 8.016 6.204 -1.010 1.00 0.00 S ATOM 0 H CYS A 15 12.126 5.601 -2.221 1.00 0.00 H new ATOM 0 HA CYS A 15 9.508 4.439 -2.687 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.185 5.253 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.347 6.877 -1.109 1.00 0.00 H new ATOM 0 HG CYS A 15 7.761 6.402 0.249 1.00 0.00 H new ATOM 906 N PHE A 16 8.793 5.795 -4.615 1.00 0.00 N ATOM 907 CA PHE A 16 8.283 6.586 -5.722 1.00 0.00 C ATOM 908 C PHE A 16 7.274 7.627 -5.233 1.00 0.00 C ATOM 909 O PHE A 16 6.736 8.397 -6.028 1.00 0.00 O ATOM 910 CB PHE A 16 7.578 5.619 -6.676 1.00 0.00 C ATOM 911 CG PHE A 16 8.529 4.825 -7.572 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.506 5.467 -8.267 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.400 3.474 -7.673 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.389 4.730 -9.099 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.283 2.737 -8.505 1.00 0.00 C ATOM 916 CZ PHE A 16 10.259 3.380 -9.200 1.00 0.00 C ATOM 0 H PHE A 16 8.450 4.835 -4.583 1.00 0.00 H new ATOM 0 HA PHE A 16 9.102 7.114 -6.210 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.978 4.921 -6.092 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.889 6.183 -7.305 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.610 6.539 -8.186 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.626 2.963 -7.120 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.164 5.241 -9.651 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.180 1.665 -8.586 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.931 2.819 -9.832 1.00 0.00 H new ATOM 926 N ASN A 17 7.050 7.620 -3.927 1.00 0.00 N ATOM 927 CA ASN A 17 6.116 8.555 -3.323 1.00 0.00 C ATOM 928 C ASN A 17 6.873 9.802 -2.864 1.00 0.00 C ATOM 929 O ASN A 17 6.694 10.882 -3.425 1.00 0.00 O ATOM 930 CB ASN A 17 5.435 7.939 -2.099 1.00 0.00 C ATOM 931 CG ASN A 17 4.110 8.641 -1.797 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.368 9.032 -2.684 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.854 8.779 -0.499 1.00 0.00 N ATOM 0 H ASN A 17 7.499 6.982 -3.270 1.00 0.00 H new ATOM 0 HA ASN A 17 5.361 8.806 -4.068 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.257 6.878 -2.273 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.095 8.014 -1.235 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.994 9.235 -0.194 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.518 8.429 0.192 1.00 0.00 H new ATOM 940 N CYS A 18 7.705 9.611 -1.851 1.00 0.00 N ATOM 941 CA CYS A 18 8.490 10.708 -1.311 1.00 0.00 C ATOM 942 C CYS A 18 9.731 10.887 -2.188 1.00 0.00 C ATOM 943 O CYS A 18 10.097 12.011 -2.531 1.00 0.00 O ATOM 944 CB CYS A 18 8.858 10.472 0.155 1.00 0.00 C ATOM 945 SG CYS A 18 9.816 8.922 0.319 1.00 0.00 S ATOM 0 H CYS A 18 7.853 8.713 -1.390 1.00 0.00 H new ATOM 0 HA CYS A 18 7.899 11.624 -1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.442 11.312 0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.954 10.416 0.761 1.00 0.00 H new ATOM 0 HG CYS A 18 9.076 7.915 -0.039 1.00 0.00 H new ATOM 950 N GLY A 19 10.345 9.763 -2.527 1.00 0.00 N ATOM 951 CA GLY A 19 11.536 9.782 -3.358 1.00 0.00 C ATOM 952 C GLY A 19 12.784 9.455 -2.536 1.00 0.00 C ATOM 953 O GLY A 19 13.877 9.930 -2.843 1.00 0.00 O ATOM 0 H GLY A 19 10.040 8.833 -2.241 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.430 9.060 -4.168 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.647 10.764 -3.819 1.00 0.00 H new ATOM 957 N LYS A 20 12.579 8.647 -1.506 1.00 0.00 N ATOM 958 CA LYS A 20 13.674 8.249 -0.637 1.00 0.00 C ATOM 959 C LYS A 20 14.167 6.861 -1.046 1.00 0.00 C ATOM 960 O LYS A 20 13.743 6.323 -2.068 1.00 0.00 O ATOM 961 CB LYS A 20 13.255 8.346 0.832 1.00 0.00 C ATOM 962 CG LYS A 20 13.498 9.753 1.380 1.00 0.00 C ATOM 963 CD LYS A 20 13.795 9.714 2.880 1.00 0.00 C ATOM 964 CE LYS A 20 15.249 10.099 3.161 1.00 0.00 C ATOM 965 NZ LYS A 20 15.369 10.729 4.495 1.00 0.00 N ATOM 0 H LYS A 20 11.671 8.257 -1.254 1.00 0.00 H new ATOM 0 HA LYS A 20 14.516 8.931 -0.750 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.200 8.091 0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.815 7.620 1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.333 10.213 0.852 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.622 10.375 1.195 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.126 10.397 3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.598 8.714 3.267 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.882 9.213 3.112 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.604 10.787 2.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.362 10.984 4.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.780 11.586 4.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.050 10.060 5.225 1.00 0.00 H new ATOM 978 N GLU A 21 15.056 6.317 -0.227 1.00 0.00 N ATOM 979 CA GLU A 21 15.610 5.000 -0.490 1.00 0.00 C ATOM 980 C GLU A 21 15.610 4.158 0.787 1.00 0.00 C ATOM 981 O GLU A 21 16.120 4.591 1.820 1.00 0.00 O ATOM 982 CB GLU A 21 17.019 5.107 -1.076 1.00 0.00 C ATOM 983 CG GLU A 21 17.008 4.841 -2.583 1.00 0.00 C ATOM 984 CD GLU A 21 18.155 5.577 -3.278 1.00 0.00 C ATOM 985 OE1 GLU A 21 18.516 6.690 -2.869 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.678 4.951 -4.278 1.00 0.00 O ATOM 0 H GLU A 21 15.406 6.765 0.620 1.00 0.00 H new ATOM 0 HA GLU A 21 14.980 4.503 -1.228 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.423 6.100 -0.881 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.677 4.393 -0.582 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.094 3.770 -2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.056 5.162 -3.006 1.00 0.00 H new ATOM 994 N GLY A 22 15.030 2.972 0.676 1.00 0.00 N ATOM 995 CA GLY A 22 14.957 2.066 1.810 1.00 0.00 C ATOM 996 C GLY A 22 13.512 1.634 2.072 1.00 0.00 C ATOM 997 O GLY A 22 13.241 0.917 3.034 1.00 0.00 O ATOM 0 H GLY A 22 14.606 2.617 -0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.574 1.188 1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.361 2.554 2.697 1.00 0.00 H new ATOM 1001 N HIS A 23 12.625 2.087 1.200 1.00 0.00 N ATOM 1002 CA HIS A 23 11.215 1.755 1.325 1.00 0.00 C ATOM 1003 C HIS A 23 10.488 2.105 0.026 1.00 0.00 C ATOM 1004 O HIS A 23 10.982 2.900 -0.772 1.00 0.00 O ATOM 1005 CB HIS A 23 10.603 2.439 2.549 1.00 0.00 C ATOM 1006 CG HIS A 23 10.188 3.871 2.310 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.045 4.940 2.496 1.00 0.00 N ATOM 1008 CD2 HIS A 23 8.999 4.397 1.898 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.391 6.056 2.205 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.122 5.716 1.836 1.00 0.00 N ATOM 0 H HIS A 23 12.854 2.681 0.403 1.00 0.00 H new ATOM 0 HA HIS A 23 11.103 0.683 1.486 1.00 0.00 H new ATOM 0 HB2 HIS A 23 9.733 1.869 2.874 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.324 2.412 3.366 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.015 4.880 2.805 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.108 3.834 1.662 1.00 0.00 H new ATOM 0 HE1 HIS A 23 10.792 7.058 2.252 1.00 0.00 H new ATOM 1018 N ILE A 24 9.325 1.494 -0.147 1.00 0.00 N ATOM 1019 CA ILE A 24 8.525 1.731 -1.337 1.00 0.00 C ATOM 1020 C ILE A 24 7.244 2.469 -0.945 1.00 0.00 C ATOM 1021 O ILE A 24 6.854 2.466 0.222 1.00 0.00 O ATOM 1022 CB ILE A 24 8.275 0.420 -2.084 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.133 -0.371 -1.440 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.559 -0.408 -2.185 1.00 0.00 C ATOM 1025 CD1 ILE A 24 6.685 -1.522 -2.342 1.00 0.00 C ATOM 0 H ILE A 24 8.918 0.835 0.517 1.00 0.00 H new ATOM 0 HA ILE A 24 9.062 2.372 -2.036 1.00 0.00 H new ATOM 0 HB ILE A 24 7.966 0.661 -3.101 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.457 -0.765 -0.476 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.290 0.293 -1.246 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.353 -1.335 -2.721 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.317 0.161 -2.723 1.00 0.00 H new ATOM 0 HG23 ILE A 24 9.922 -0.640 -1.184 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.873 -2.067 -1.860 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.339 -1.123 -3.296 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.523 -2.197 -2.514 1.00 0.00 H new ATOM 1037 N ALA A 25 6.623 3.082 -1.942 1.00 0.00 N ATOM 1038 CA ALA A 25 5.394 3.823 -1.716 1.00 0.00 C ATOM 1039 C ALA A 25 4.416 2.950 -0.928 1.00 0.00 C ATOM 1040 O ALA A 25 3.726 3.437 -0.032 1.00 0.00 O ATOM 1041 CB ALA A 25 4.818 4.278 -3.058 1.00 0.00 C ATOM 0 H ALA A 25 6.948 3.081 -2.909 1.00 0.00 H new ATOM 0 HA ALA A 25 5.588 4.718 -1.125 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.896 4.834 -2.888 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.540 4.918 -3.565 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.607 3.406 -3.678 1.00 0.00 H new ATOM 1047 N LYS A 26 4.386 1.676 -1.289 1.00 0.00 N ATOM 1048 CA LYS A 26 3.503 0.731 -0.626 1.00 0.00 C ATOM 1049 C LYS A 26 3.830 0.695 0.868 1.00 0.00 C ATOM 1050 O LYS A 26 2.928 0.670 1.704 1.00 0.00 O ATOM 1051 CB LYS A 26 3.578 -0.638 -1.305 1.00 0.00 C ATOM 1052 CG LYS A 26 3.355 -0.515 -2.814 1.00 0.00 C ATOM 1053 CD LYS A 26 1.909 -0.855 -3.183 1.00 0.00 C ATOM 1054 CE LYS A 26 1.853 -2.056 -4.129 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.511 -2.169 -4.743 1.00 0.00 N ATOM 0 H LYS A 26 4.959 1.276 -2.032 1.00 0.00 H new ATOM 0 HA LYS A 26 2.465 1.051 -0.717 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.551 -1.090 -1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.828 -1.302 -0.876 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.588 0.499 -3.138 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.036 -1.183 -3.342 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.341 -1.073 -2.279 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.438 0.007 -3.655 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.608 -1.949 -4.908 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.087 -2.969 -3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.490 -2.989 -5.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.203 -2.293 -3.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.302 -1.304 -5.282 1.00 0.00 H new ATOM 1068 N ASN A 27 5.123 0.695 1.159 1.00 0.00 N ATOM 1069 CA ASN A 27 5.580 0.663 2.537 1.00 0.00 C ATOM 1070 C ASN A 27 5.858 2.091 3.011 1.00 0.00 C ATOM 1071 O ASN A 27 6.462 2.293 4.063 1.00 0.00 O ATOM 1072 CB ASN A 27 6.875 -0.140 2.670 1.00 0.00 C ATOM 1073 CG ASN A 27 6.609 -1.639 2.519 1.00 0.00 C ATOM 1074 OD1 ASN A 27 6.839 -2.431 3.418 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.113 -1.984 1.334 1.00 0.00 N ATOM 0 H ASN A 27 5.868 0.717 0.463 1.00 0.00 H new ATOM 0 HA ASN A 27 4.802 0.194 3.139 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.588 0.185 1.912 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.331 0.056 3.641 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.902 -2.962 1.135 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.944 -1.271 0.625 1.00 0.00 H new ATOM 1082 N CYS A 28 5.407 3.045 2.210 1.00 0.00 N ATOM 1083 CA CYS A 28 5.599 4.448 2.535 1.00 0.00 C ATOM 1084 C CYS A 28 4.472 4.884 3.472 1.00 0.00 C ATOM 1085 O CYS A 28 3.305 4.577 3.229 1.00 0.00 O ATOM 1086 CB CYS A 28 5.663 5.315 1.276 1.00 0.00 C ATOM 1087 SG CYS A 28 5.999 7.056 1.732 1.00 0.00 S ATOM 0 H CYS A 28 4.909 2.874 1.336 1.00 0.00 H new ATOM 0 HA CYS A 28 6.557 4.580 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.444 4.947 0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.722 5.248 0.730 1.00 0.00 H new ATOM 0 HG CYS A 28 7.272 7.212 1.942 1.00 0.00 H new ATOM 1092 N ARG A 29 4.859 5.593 4.521 1.00 0.00 N ATOM 1093 CA ARG A 29 3.894 6.074 5.495 1.00 0.00 C ATOM 1094 C ARG A 29 3.145 7.290 4.946 1.00 0.00 C ATOM 1095 O ARG A 29 1.982 7.510 5.279 1.00 0.00 O ATOM 1096 CB ARG A 29 4.581 6.458 6.808 1.00 0.00 C ATOM 1097 CG ARG A 29 3.694 6.126 8.009 1.00 0.00 C ATOM 1098 CD ARG A 29 4.215 4.893 8.751 1.00 0.00 C ATOM 1099 NE ARG A 29 5.142 5.305 9.828 1.00 0.00 N ATOM 1100 CZ ARG A 29 4.747 5.683 11.062 1.00 0.00 C ATOM 1101 NH1 ARG A 29 3.436 5.705 11.386 1.00 0.00 N ATOM 1102 NH2 ARG A 29 5.661 6.031 11.949 1.00 0.00 N ATOM 0 H ARG A 29 5.827 5.846 4.718 1.00 0.00 H new ATOM 0 HA ARG A 29 3.189 5.266 5.689 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.530 5.928 6.895 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.810 7.524 6.804 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.662 6.978 8.689 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.672 5.948 7.673 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.381 4.333 9.173 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.726 4.228 8.055 1.00 0.00 H new ATOM 0 HE ARG A 29 6.142 5.303 9.625 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.735 5.435 10.696 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.146 5.992 12.321 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.649 6.012 11.697 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.379 6.319 12.886 1.00 0.00 H new ATOM 1115 N ALA A 30 3.844 8.048 4.113 1.00 0.00 N ATOM 1116 CA ALA A 30 3.260 9.236 3.513 1.00 0.00 C ATOM 1117 C ALA A 30 2.033 8.836 2.690 1.00 0.00 C ATOM 1118 O ALA A 30 1.897 7.681 2.291 1.00 0.00 O ATOM 1119 CB ALA A 30 4.316 9.955 2.671 1.00 0.00 C ATOM 0 H ALA A 30 4.809 7.862 3.840 1.00 0.00 H new ATOM 0 HA ALA A 30 2.928 9.931 4.284 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.878 10.846 2.221 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.153 10.244 3.306 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.670 9.288 1.885 1.00 0.00 H new ATOM 1125 N PRO A 31 1.147 9.840 2.455 1.00 0.00 N ATOM 1126 CA PRO A 31 -0.065 9.605 1.688 1.00 0.00 C ATOM 1127 C PRO A 31 0.247 9.484 0.195 1.00 0.00 C ATOM 1128 O PRO A 31 1.188 10.103 -0.298 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.970 10.783 2.013 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.063 11.863 2.578 1.00 0.00 C ATOM 1131 CD PRO A 31 1.273 11.222 2.912 1.00 0.00 C ATOM 0 HA PRO A 31 -0.551 8.664 1.945 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.488 11.135 1.121 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.736 10.499 2.735 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.070 12.667 1.854 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.507 12.307 3.469 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.094 11.732 2.408 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.478 11.268 3.982 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.562 8.682 -0.482 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.385 8.472 -1.908 1.00 0.00 C ATOM 1141 C ARG A 32 -0.477 9.803 -2.658 1.00 0.00 C ATOM 1142 O ARG A 32 -1.550 10.400 -2.741 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.440 7.511 -2.459 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.477 6.215 -1.648 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.144 5.469 -1.746 1.00 0.00 C ATOM 1146 NE ARG A 32 -0.301 4.262 -2.589 1.00 0.00 N ATOM 1147 CZ ARG A 32 -1.196 3.281 -2.347 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -2.025 3.356 -1.284 1.00 0.00 N ATOM 1149 NH2 ARG A 32 -1.249 2.247 -3.166 1.00 0.00 N ATOM 0 H ARG A 32 -1.342 8.170 -0.069 1.00 0.00 H new ATOM 0 HA ARG A 32 0.602 8.035 -2.057 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.420 7.988 -2.434 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.222 7.285 -3.503 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.696 6.441 -0.604 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.283 5.577 -2.012 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.618 6.123 -2.171 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.198 5.186 -0.751 1.00 0.00 H new ATOM 0 HE ARG A 32 0.305 4.166 -3.404 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.978 4.159 -0.656 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.698 2.610 -1.109 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.619 2.198 -3.967 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.919 1.497 -2.998 1.00 0.00 H new ATOM 1162 N LYS A 33 0.662 10.230 -3.183 1.00 0.00 N ATOM 1163 CA LYS A 33 0.723 11.480 -3.922 1.00 0.00 C ATOM 1164 C LYS A 33 1.689 11.325 -5.098 1.00 0.00 C ATOM 1165 O LYS A 33 2.195 10.233 -5.352 1.00 0.00 O ATOM 1166 CB LYS A 33 1.073 12.639 -2.987 1.00 0.00 C ATOM 1167 CG LYS A 33 -0.155 13.508 -2.706 1.00 0.00 C ATOM 1168 CD LYS A 33 0.076 14.409 -1.492 1.00 0.00 C ATOM 1169 CE LYS A 33 1.108 15.494 -1.804 1.00 0.00 C ATOM 1170 NZ LYS A 33 0.836 16.712 -1.008 1.00 0.00 N ATOM 0 H LYS A 33 1.550 9.733 -3.111 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.254 11.723 -4.341 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.468 12.248 -2.049 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.859 13.248 -3.435 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.379 14.120 -3.580 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.023 12.872 -2.531 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.865 14.872 -1.194 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.418 13.809 -0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.110 15.125 -1.585 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.082 15.734 -2.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.546 17.439 -1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.112 17.072 -1.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.883 16.482 0.005 1.00 0.00 H new ATOM 1183 N LYS A 34 1.918 12.435 -5.784 1.00 0.00 N ATOM 1184 CA LYS A 34 2.815 12.437 -6.928 1.00 0.00 C ATOM 1185 C LYS A 34 3.657 13.715 -6.908 1.00 0.00 C ATOM 1186 O LYS A 34 3.750 14.415 -7.915 1.00 0.00 O ATOM 1187 CB LYS A 34 2.030 12.237 -8.225 1.00 0.00 C ATOM 1188 CG LYS A 34 2.618 11.091 -9.051 1.00 0.00 C ATOM 1189 CD LYS A 34 1.881 10.941 -10.384 1.00 0.00 C ATOM 1190 CE LYS A 34 0.564 10.185 -10.201 1.00 0.00 C ATOM 1191 NZ LYS A 34 -0.498 10.783 -11.040 1.00 0.00 N ATOM 0 H LYS A 34 1.498 13.340 -5.570 1.00 0.00 H new ATOM 0 HA LYS A 34 3.508 11.598 -6.870 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.986 12.025 -7.993 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.046 13.157 -8.810 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.676 11.277 -9.235 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.551 10.160 -8.488 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.683 11.926 -10.807 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.513 10.410 -11.095 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.699 9.137 -10.468 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.266 10.211 -9.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.385 10.258 -10.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.638 11.777 -10.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.218 10.736 -12.040 1.00 0.00 H new ATOM 1204 N GLY A 35 4.246 13.979 -5.753 1.00 0.00 N ATOM 1205 CA GLY A 35 5.077 15.160 -5.588 1.00 0.00 C ATOM 1206 C GLY A 35 6.506 14.896 -6.068 1.00 0.00 C ATOM 1207 O GLY A 35 7.146 13.944 -5.627 1.00 0.00 O ATOM 0 H GLY A 35 4.165 13.395 -4.920 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.649 15.991 -6.148 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.091 15.456 -4.539 1.00 0.00 H new ATOM 1211 N CYS A 36 6.964 15.758 -6.964 1.00 0.00 N ATOM 1212 CA CYS A 36 8.305 15.630 -7.507 1.00 0.00 C ATOM 1213 C CYS A 36 9.303 15.715 -6.351 1.00 0.00 C ATOM 1214 O CYS A 36 9.308 16.691 -5.602 1.00 0.00 O ATOM 1215 CB CYS A 36 8.584 16.685 -8.580 1.00 0.00 C ATOM 1216 SG CYS A 36 10.348 16.633 -9.067 1.00 0.00 S ATOM 0 H CYS A 36 6.430 16.548 -7.327 1.00 0.00 H new ATOM 0 HA CYS A 36 8.408 14.665 -8.003 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.953 16.506 -9.450 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.332 17.676 -8.202 1.00 0.00 H new ATOM 0 HG CYS A 36 10.439 16.579 -10.363 1.00 0.00 H new ATOM 1221 N TRP A 37 10.122 14.681 -6.240 1.00 0.00 N ATOM 1222 CA TRP A 37 11.123 14.627 -5.187 1.00 0.00 C ATOM 1223 C TRP A 37 12.340 15.429 -5.650 1.00 0.00 C ATOM 1224 O TRP A 37 13.477 15.071 -5.344 1.00 0.00 O ATOM 1225 CB TRP A 37 11.462 13.179 -4.828 1.00 0.00 C ATOM 1226 CG TRP A 37 10.458 12.154 -5.359 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.165 12.020 -5.033 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.719 11.118 -6.329 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.577 10.978 -5.719 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.551 10.411 -6.533 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.904 10.788 -7.012 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.452 9.332 -7.418 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.788 9.706 -7.893 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.620 8.985 -8.110 1.00 0.00 C ATOM 0 H TRP A 37 10.114 13.873 -6.862 1.00 0.00 H new ATOM 0 HA TRP A 37 10.742 15.073 -4.268 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.451 12.940 -5.220 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.519 13.088 -3.743 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.649 12.649 -4.323 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.605 10.678 -5.643 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.829 11.326 -6.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.526 8.796 -7.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.669 9.411 -8.443 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.613 8.161 -8.809 1.00 0.00 H new ATOM 1245 N LYS A 38 12.061 16.500 -6.379 1.00 0.00 N ATOM 1246 CA LYS A 38 13.120 17.356 -6.886 1.00 0.00 C ATOM 1247 C LYS A 38 12.758 18.819 -6.621 1.00 0.00 C ATOM 1248 O LYS A 38 13.569 19.576 -6.088 1.00 0.00 O ATOM 1249 CB LYS A 38 13.397 17.049 -8.359 1.00 0.00 C ATOM 1250 CG LYS A 38 14.897 16.872 -8.609 1.00 0.00 C ATOM 1251 CD LYS A 38 15.384 15.518 -8.089 1.00 0.00 C ATOM 1252 CE LYS A 38 16.595 15.687 -7.170 1.00 0.00 C ATOM 1253 NZ LYS A 38 16.189 15.582 -5.751 1.00 0.00 N ATOM 0 H LYS A 38 11.117 16.794 -6.630 1.00 0.00 H new ATOM 0 HA LYS A 38 14.054 17.158 -6.361 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.866 16.143 -8.651 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.014 17.858 -8.981 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.103 16.951 -9.676 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.448 17.674 -8.118 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.579 15.021 -7.548 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.647 14.875 -8.929 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.341 14.925 -7.398 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.063 16.655 -7.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 16.439 16.460 -5.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 15.161 15.432 -5.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.681 14.780 -5.308 1.00 0.00 H new ATOM 1266 N CYS A 39 11.540 19.173 -7.004 1.00 0.00 N ATOM 1267 CA CYS A 39 11.062 20.531 -6.814 1.00 0.00 C ATOM 1268 C CYS A 39 9.983 20.514 -5.728 1.00 0.00 C ATOM 1269 O CYS A 39 9.834 21.480 -4.981 1.00 0.00 O ATOM 1270 CB CYS A 39 10.544 21.137 -8.120 1.00 0.00 C ATOM 1271 SG CYS A 39 9.321 20.016 -8.889 1.00 0.00 S ATOM 0 H CYS A 39 10.870 18.543 -7.445 1.00 0.00 H new ATOM 0 HA CYS A 39 11.888 21.167 -6.496 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.087 22.107 -7.924 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.374 21.308 -8.805 1.00 0.00 H new ATOM 0 HG CYS A 39 9.818 18.817 -8.964 1.00 0.00 H new ATOM 1276 N GLY A 40 9.261 19.405 -5.675 1.00 0.00 N ATOM 1277 CA GLY A 40 8.201 19.248 -4.693 1.00 0.00 C ATOM 1278 C GLY A 40 6.842 19.619 -5.288 1.00 0.00 C ATOM 1279 O GLY A 40 5.905 19.935 -4.558 1.00 0.00 O ATOM 0 H GLY A 40 9.389 18.606 -6.296 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.178 18.217 -4.340 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.407 19.877 -3.827 1.00 0.00 H new ATOM 1283 N LYS A 41 6.777 19.567 -6.612 1.00 0.00 N ATOM 1284 CA LYS A 41 5.549 19.894 -7.314 1.00 0.00 C ATOM 1285 C LYS A 41 4.760 18.610 -7.579 1.00 0.00 C ATOM 1286 O LYS A 41 5.277 17.675 -8.189 1.00 0.00 O ATOM 1287 CB LYS A 41 5.853 20.701 -8.579 1.00 0.00 C ATOM 1288 CG LYS A 41 5.018 21.982 -8.625 1.00 0.00 C ATOM 1289 CD LYS A 41 5.472 22.972 -7.551 1.00 0.00 C ATOM 1290 CE LYS A 41 4.384 24.009 -7.265 1.00 0.00 C ATOM 1291 NZ LYS A 41 4.966 25.206 -6.618 1.00 0.00 N ATOM 0 H LYS A 41 7.556 19.303 -7.215 1.00 0.00 H new ATOM 0 HA LYS A 41 4.918 20.535 -6.698 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.913 20.952 -8.608 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.645 20.095 -9.461 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.106 22.442 -9.609 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.965 21.739 -8.479 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.716 22.434 -6.635 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.382 23.475 -7.877 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.892 24.294 -8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.620 23.575 -6.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.214 25.900 -6.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.415 24.932 -5.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.678 25.629 -7.247 1.00 0.00 H new ATOM 1304 N GLU A 42 3.523 18.605 -7.106 1.00 0.00 N ATOM 1305 CA GLU A 42 2.659 17.450 -7.284 1.00 0.00 C ATOM 1306 C GLU A 42 1.993 17.493 -8.660 1.00 0.00 C ATOM 1307 O GLU A 42 1.195 18.387 -8.941 1.00 0.00 O ATOM 1308 CB GLU A 42 1.612 17.373 -6.171 1.00 0.00 C ATOM 1309 CG GLU A 42 0.626 18.539 -6.263 1.00 0.00 C ATOM 1310 CD GLU A 42 -0.197 18.665 -4.979 1.00 0.00 C ATOM 1311 OE1 GLU A 42 0.134 18.029 -3.967 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -1.211 19.458 -5.056 1.00 0.00 O ATOM 0 H GLU A 42 3.098 19.382 -6.600 1.00 0.00 H new ATOM 0 HA GLU A 42 3.271 16.550 -7.226 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.072 16.429 -6.240 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.107 17.387 -5.200 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.170 19.466 -6.443 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.040 18.390 -7.113 1.00 0.00 H new ATOM 1320 N GLY A 43 2.344 16.516 -9.483 1.00 0.00 N ATOM 1321 CA GLY A 43 1.791 16.431 -10.824 1.00 0.00 C ATOM 1322 C GLY A 43 2.797 15.810 -11.794 1.00 0.00 C ATOM 1323 O GLY A 43 2.481 14.847 -12.492 1.00 0.00 O ATOM 0 H GLY A 43 3.005 15.776 -9.247 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.880 15.833 -10.808 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.513 17.427 -11.170 1.00 0.00 H new ATOM 1327 N HIS A 44 3.991 16.386 -11.808 1.00 0.00 N ATOM 1328 CA HIS A 44 5.046 15.900 -12.681 1.00 0.00 C ATOM 1329 C HIS A 44 5.989 14.992 -11.890 1.00 0.00 C ATOM 1330 O HIS A 44 5.851 14.853 -10.676 1.00 0.00 O ATOM 1331 CB HIS A 44 5.772 17.066 -13.356 1.00 0.00 C ATOM 1332 CG HIS A 44 6.697 17.827 -12.436 1.00 0.00 C ATOM 1333 ND1 HIS A 44 6.314 18.982 -11.775 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.991 17.587 -12.075 1.00 0.00 C ATOM 1335 CE1 HIS A 44 7.339 19.409 -11.052 1.00 0.00 C ATOM 1336 NE2 HIS A 44 8.377 18.544 -11.240 1.00 0.00 N ATOM 0 H HIS A 44 4.251 17.184 -11.229 1.00 0.00 H new ATOM 0 HA HIS A 44 4.613 15.304 -13.484 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.348 16.683 -14.199 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.032 17.755 -13.762 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.598 16.759 -12.411 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.351 20.288 -10.424 1.00 0.00 H new ATOM 0 HE2 HIS A 44 9.299 18.620 -10.810 1.00 0.00 H new ATOM 1344 N GLN A 45 6.928 14.396 -12.611 1.00 0.00 N ATOM 1345 CA GLN A 45 7.895 13.505 -11.993 1.00 0.00 C ATOM 1346 C GLN A 45 9.318 14.002 -12.251 1.00 0.00 C ATOM 1347 O GLN A 45 9.549 14.778 -13.179 1.00 0.00 O ATOM 1348 CB GLN A 45 7.715 12.069 -12.492 1.00 0.00 C ATOM 1349 CG GLN A 45 8.344 11.888 -13.874 1.00 0.00 C ATOM 1350 CD GLN A 45 8.359 10.413 -14.281 1.00 0.00 C ATOM 1351 OE1 GLN A 45 9.321 9.693 -14.066 1.00 0.00 O ATOM 1352 NE2 GLN A 45 7.242 10.005 -14.877 1.00 0.00 N ATOM 0 H GLN A 45 7.039 14.513 -13.618 1.00 0.00 H new ATOM 0 HA GLN A 45 7.723 13.505 -10.917 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.172 11.375 -11.787 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.653 11.826 -12.537 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.786 12.466 -14.610 1.00 0.00 H new ATOM 0 HG3 GLN A 45 9.362 12.278 -13.868 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.475 10.660 -15.026 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.153 9.037 -15.185 1.00 0.00 H new ATOM 1361 N MET A 46 10.235 13.536 -11.418 1.00 0.00 N ATOM 1362 CA MET A 46 11.629 13.923 -11.546 1.00 0.00 C ATOM 1363 C MET A 46 12.133 13.697 -12.973 1.00 0.00 C ATOM 1364 O MET A 46 12.877 14.515 -13.508 1.00 0.00 O ATOM 1365 CB MET A 46 12.478 13.107 -10.568 1.00 0.00 C ATOM 1366 CG MET A 46 13.971 13.326 -10.823 1.00 0.00 C ATOM 1367 SD MET A 46 14.674 11.885 -11.610 1.00 0.00 S ATOM 1368 CE MET A 46 14.577 10.718 -10.263 1.00 0.00 C ATOM 0 H MET A 46 10.040 12.893 -10.651 1.00 0.00 H new ATOM 0 HA MET A 46 11.714 14.985 -11.316 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.235 13.392 -9.544 1.00 0.00 H new ATOM 0 HB3 MET A 46 12.240 12.048 -10.670 1.00 0.00 H new ATOM 0 HG2 MET A 46 14.116 14.202 -11.455 1.00 0.00 H new ATOM 0 HG3 MET A 46 14.484 13.523 -9.882 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.389 9.996 -10.348 1.00 0.00 H new ATOM 0 HE2 MET A 46 14.661 11.249 -9.315 1.00 0.00 H new ATOM 0 HE3 MET A 46 13.621 10.195 -10.303 1.00 0.00 H new ATOM 1378 N LYS A 47 11.707 12.580 -13.546 1.00 0.00 N ATOM 1379 CA LYS A 47 12.105 12.237 -14.900 1.00 0.00 C ATOM 1380 C LYS A 47 11.747 13.388 -15.842 1.00 0.00 C ATOM 1381 O LYS A 47 12.458 13.647 -16.811 1.00 0.00 O ATOM 1382 CB LYS A 47 11.497 10.895 -15.313 1.00 0.00 C ATOM 1383 CG LYS A 47 12.114 10.392 -16.619 1.00 0.00 C ATOM 1384 CD LYS A 47 11.028 10.045 -17.641 1.00 0.00 C ATOM 1385 CE LYS A 47 10.829 8.531 -17.737 1.00 0.00 C ATOM 1386 NZ LYS A 47 11.112 8.057 -19.110 1.00 0.00 N ATOM 0 H LYS A 47 11.091 11.902 -13.097 1.00 0.00 H new ATOM 0 HA LYS A 47 13.185 12.104 -14.956 1.00 0.00 H new ATOM 0 HB2 LYS A 47 11.658 10.161 -14.524 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.419 11.002 -15.433 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.775 11.155 -17.030 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.726 9.512 -16.421 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.090 10.521 -17.356 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.303 10.442 -18.618 1.00 0.00 H new ATOM 0 HE2 LYS A 47 11.486 8.026 -17.029 1.00 0.00 H new ATOM 0 HE3 LYS A 47 9.806 8.274 -17.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 10.972 7.028 -19.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 10.468 8.525 -19.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.095 8.285 -19.360 1.00 0.00 H new ATOM 1399 N ASP A 48 10.644 14.050 -15.522 1.00 0.00 N ATOM 1400 CA ASP A 48 10.183 15.169 -16.326 1.00 0.00 C ATOM 1401 C ASP A 48 10.144 16.432 -15.463 1.00 0.00 C ATOM 1402 O ASP A 48 9.248 17.260 -15.611 1.00 0.00 O ATOM 1403 CB ASP A 48 8.771 14.918 -16.861 1.00 0.00 C ATOM 1404 CG ASP A 48 8.693 13.974 -18.063 1.00 0.00 C ATOM 1405 OD1 ASP A 48 8.241 12.826 -17.945 1.00 0.00 O ATOM 1406 OD2 ASP A 48 9.128 14.468 -19.172 1.00 0.00 O ATOM 0 H ASP A 48 10.057 13.833 -14.717 1.00 0.00 H new ATOM 0 HA ASP A 48 10.871 15.288 -17.163 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.161 14.508 -16.056 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.329 15.875 -17.140 1.00 0.00 H new ATOM 1412 N CYS A 49 11.127 16.537 -14.581 1.00 0.00 N ATOM 1413 CA CYS A 49 11.217 17.683 -13.694 1.00 0.00 C ATOM 1414 C CYS A 49 11.299 18.948 -14.551 1.00 0.00 C ATOM 1415 O CYS A 49 12.299 19.179 -15.228 1.00 0.00 O ATOM 1416 CB CYS A 49 12.403 17.566 -12.734 1.00 0.00 C ATOM 1417 SG CYS A 49 12.325 18.893 -11.477 1.00 0.00 S ATOM 0 H CYS A 49 11.868 15.846 -14.462 1.00 0.00 H new ATOM 0 HA CYS A 49 10.329 17.728 -13.064 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.392 16.591 -12.247 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.339 17.634 -13.289 1.00 0.00 H new ATOM 0 HG CYS A 49 11.640 18.480 -10.452 1.00 0.00 H new ATOM 1422 N THR A 50 10.234 19.735 -14.493 1.00 0.00 N ATOM 1423 CA THR A 50 10.174 20.970 -15.255 1.00 0.00 C ATOM 1424 C THR A 50 10.938 22.081 -14.531 1.00 0.00 C ATOM 1425 O THR A 50 10.933 23.230 -14.971 1.00 0.00 O ATOM 1426 CB THR A 50 8.701 21.305 -15.498 1.00 0.00 C ATOM 1427 OG1 THR A 50 8.737 22.550 -16.189 1.00 0.00 O ATOM 1428 CG2 THR A 50 7.949 21.618 -14.203 1.00 0.00 C ATOM 0 H THR A 50 9.406 19.541 -13.930 1.00 0.00 H new ATOM 0 HA THR A 50 10.662 20.861 -16.224 1.00 0.00 H new ATOM 0 HB THR A 50 8.218 20.469 -16.004 1.00 0.00 H new ATOM 0 HG1 THR A 50 9.515 23.066 -15.892 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.909 21.849 -14.433 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.991 20.754 -13.540 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.411 22.475 -13.712 1.00 0.00 H new