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 148:sc= -0.132 USER MOD Set 1.2: A 39 CYS SG : rot -56:sc= -3.98! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -9.46! C(o=-14!,f=-13!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 169:sc= -0.276 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.402 K(o=-2.3,f=-8.9!) USER MOD Set 2.3: A 18 CYS SG : rot -67:sc= -2.16 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.0978 K(o=-2.3,f=-9.7!) USER MOD Set 2.5: A 28 CYS SG : rot 82:sc= -0.185 USER MOD Single : A 5 ASN : amide:sc=-0.000189 X(o=-0.00019,f=-0.026) USER MOD Single : A 8 ASN : amide:sc= -13.8! C(o=-14!,f=-20!) USER MOD Single : A 9 GLN : amide:sc= -3.61 K(o=-3.6,f=-5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.317 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= -1.64 K(o=-1.6,f=-0.066) USER MOD Single : A 33 LYS NZ :NH3+ 138:sc= 0 (180deg=-0.689) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.475 X(o=-0.48,f=-0.24) USER MOD Single : A 46 MET CE :methyl 153:sc= -0.153 (180deg=-0.621) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -34:sc= 0.87 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.866 -9.712 -3.557 1.00 0.00 N ATOM 714 CA ASN A 5 8.405 -8.693 -4.442 1.00 0.00 C ATOM 715 C ASN A 5 9.128 -7.632 -3.611 1.00 0.00 C ATOM 716 O ASN A 5 9.968 -6.898 -4.129 1.00 0.00 O ATOM 717 CB ASN A 5 7.289 -8.000 -5.227 1.00 0.00 C ATOM 718 CG ASN A 5 7.796 -7.512 -6.585 1.00 0.00 C ATOM 719 OD1 ASN A 5 8.244 -8.279 -7.422 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.701 -6.197 -6.758 1.00 0.00 N ATOM 0 HA ASN A 5 9.089 -9.178 -5.139 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.458 -8.691 -5.372 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.906 -7.156 -4.653 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.013 -5.774 -7.632 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.316 -5.612 -6.017 1.00 0.00 H new ATOM 727 N PHE A 6 8.775 -7.583 -2.334 1.00 0.00 N ATOM 728 CA PHE A 6 9.380 -6.624 -1.426 1.00 0.00 C ATOM 729 C PHE A 6 10.891 -6.837 -1.332 1.00 0.00 C ATOM 730 O PHE A 6 11.615 -5.967 -0.848 1.00 0.00 O ATOM 731 CB PHE A 6 8.757 -6.857 -0.049 1.00 0.00 C ATOM 732 CG PHE A 6 9.583 -6.299 1.112 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.693 -6.960 1.535 1.00 0.00 C ATOM 734 CD2 PHE A 6 9.208 -5.141 1.718 1.00 0.00 C ATOM 735 CE1 PHE A 6 11.460 -6.442 2.611 1.00 0.00 C ATOM 736 CE2 PHE A 6 9.975 -4.622 2.795 1.00 0.00 C ATOM 737 CZ PHE A 6 11.085 -5.284 3.219 1.00 0.00 C ATOM 0 H PHE A 6 8.077 -8.193 -1.907 1.00 0.00 H new ATOM 0 HA PHE A 6 9.205 -5.610 -1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.767 -6.402 -0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.619 -7.928 0.099 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.991 -7.879 1.052 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.327 -4.616 1.380 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.342 -6.967 2.947 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.677 -3.703 3.277 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.669 -4.891 4.038 1.00 0.00 H new ATOM 747 N ARG A 7 11.325 -7.997 -1.800 1.00 0.00 N ATOM 748 CA ARG A 7 12.737 -8.336 -1.775 1.00 0.00 C ATOM 749 C ARG A 7 13.540 -7.326 -2.597 1.00 0.00 C ATOM 750 O ARG A 7 14.766 -7.283 -2.511 1.00 0.00 O ATOM 751 CB ARG A 7 12.977 -9.741 -2.330 1.00 0.00 C ATOM 752 CG ARG A 7 12.549 -9.832 -3.796 1.00 0.00 C ATOM 753 CD ARG A 7 12.596 -11.279 -4.292 1.00 0.00 C ATOM 754 NE ARG A 7 11.234 -11.737 -4.644 1.00 0.00 N ATOM 755 CZ ARG A 7 10.569 -11.351 -5.753 1.00 0.00 C ATOM 756 NH1 ARG A 7 11.137 -10.494 -6.629 1.00 0.00 N ATOM 757 NH2 ARG A 7 9.355 -11.823 -5.970 1.00 0.00 N ATOM 0 H ARG A 7 10.722 -8.716 -2.200 1.00 0.00 H new ATOM 0 HA ARG A 7 13.066 -8.308 -0.736 1.00 0.00 H new ATOM 0 HB2 ARG A 7 14.033 -9.996 -2.239 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.421 -10.469 -1.739 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.539 -9.438 -3.909 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.204 -9.212 -4.409 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.250 -11.353 -5.161 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.017 -11.923 -3.520 1.00 0.00 H new ATOM 0 HE ARG A 7 10.768 -12.385 -4.009 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.075 -10.134 -6.455 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.628 -10.207 -7.465 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.933 -12.470 -5.304 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.840 -11.541 -6.804 1.00 0.00 H new ATOM 770 N ASN A 8 12.815 -6.537 -3.377 1.00 0.00 N ATOM 771 CA ASN A 8 13.444 -5.530 -4.214 1.00 0.00 C ATOM 772 C ASN A 8 14.304 -4.612 -3.343 1.00 0.00 C ATOM 773 O ASN A 8 15.190 -3.923 -3.846 1.00 0.00 O ATOM 774 CB ASN A 8 12.396 -4.666 -4.920 1.00 0.00 C ATOM 775 CG ASN A 8 11.401 -4.083 -3.915 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.981 -4.729 -2.970 1.00 0.00 O ATOM 777 ND2 ASN A 8 11.048 -2.826 -4.172 1.00 0.00 N ATOM 0 H ASN A 8 11.798 -6.575 -3.447 1.00 0.00 H new ATOM 0 HA ASN A 8 14.050 -6.044 -4.960 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.889 -3.858 -5.460 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.864 -5.265 -5.659 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.388 -2.346 -3.560 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.438 -2.342 -4.981 1.00 0.00 H new ATOM 784 N GLN A 9 14.012 -4.632 -2.051 1.00 0.00 N ATOM 785 CA GLN A 9 14.747 -3.809 -1.105 1.00 0.00 C ATOM 786 C GLN A 9 16.233 -4.167 -1.134 1.00 0.00 C ATOM 787 O GLN A 9 17.064 -3.429 -0.608 1.00 0.00 O ATOM 788 CB GLN A 9 14.175 -3.955 0.307 1.00 0.00 C ATOM 789 CG GLN A 9 13.038 -2.960 0.544 1.00 0.00 C ATOM 790 CD GLN A 9 12.655 -2.906 2.025 1.00 0.00 C ATOM 791 OE1 GLN A 9 13.313 -3.470 2.883 1.00 0.00 O ATOM 792 NE2 GLN A 9 11.555 -2.201 2.274 1.00 0.00 N ATOM 0 H GLN A 9 13.277 -5.205 -1.637 1.00 0.00 H new ATOM 0 HA GLN A 9 14.639 -2.765 -1.400 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.809 -4.972 0.452 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.964 -3.793 1.041 1.00 0.00 H new ATOM 0 HG2 GLN A 9 13.341 -1.969 0.207 1.00 0.00 H new ATOM 0 HG3 GLN A 9 12.170 -3.247 -0.049 1.00 0.00 H new ATOM 0 HE21 GLN A 9 11.051 -1.754 1.508 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.215 -2.107 3.231 1.00 0.00 H new ATOM 801 N ARG A 10 16.525 -5.301 -1.756 1.00 0.00 N ATOM 802 CA ARG A 10 17.897 -5.765 -1.861 1.00 0.00 C ATOM 803 C ARG A 10 18.731 -4.777 -2.680 1.00 0.00 C ATOM 804 O ARG A 10 19.957 -4.868 -2.706 1.00 0.00 O ATOM 805 CB ARG A 10 17.963 -7.145 -2.520 1.00 0.00 C ATOM 806 CG ARG A 10 17.805 -7.035 -4.038 1.00 0.00 C ATOM 807 CD ARG A 10 17.491 -8.399 -4.655 1.00 0.00 C ATOM 808 NE ARG A 10 17.809 -8.386 -6.101 1.00 0.00 N ATOM 809 CZ ARG A 10 17.196 -9.164 -7.018 1.00 0.00 C ATOM 810 NH1 ARG A 10 16.226 -10.026 -6.647 1.00 0.00 N ATOM 811 NH2 ARG A 10 17.560 -9.069 -8.283 1.00 0.00 N ATOM 0 H ARG A 10 15.834 -5.911 -2.192 1.00 0.00 H new ATOM 0 HA ARG A 10 18.300 -5.837 -0.851 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.915 -7.620 -2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.178 -7.784 -2.114 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.006 -6.332 -4.274 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.720 -6.636 -4.475 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.069 -9.176 -4.154 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.438 -8.640 -4.508 1.00 0.00 H new ATOM 0 HE ARG A 10 18.537 -7.749 -6.425 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.951 -10.093 -5.667 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.768 -10.610 -7.347 1.00 0.00 H new ATOM 0 HH21 ARG A 10 18.294 -8.415 -8.555 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.107 -9.650 -8.989 1.00 0.00 H new ATOM 824 N LYS A 11 18.032 -3.856 -3.326 1.00 0.00 N ATOM 825 CA LYS A 11 18.693 -2.851 -4.142 1.00 0.00 C ATOM 826 C LYS A 11 18.301 -1.458 -3.645 1.00 0.00 C ATOM 827 O LYS A 11 18.088 -0.548 -4.444 1.00 0.00 O ATOM 828 CB LYS A 11 18.391 -3.082 -5.624 1.00 0.00 C ATOM 829 CG LYS A 11 19.086 -2.035 -6.495 1.00 0.00 C ATOM 830 CD LYS A 11 19.309 -2.562 -7.914 1.00 0.00 C ATOM 831 CE LYS A 11 18.079 -2.315 -8.789 1.00 0.00 C ATOM 832 NZ LYS A 11 18.254 -1.088 -9.598 1.00 0.00 N ATOM 0 H LYS A 11 17.015 -3.784 -3.301 1.00 0.00 H new ATOM 0 HA LYS A 11 19.776 -2.932 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.721 -4.079 -5.915 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.314 -3.042 -5.790 1.00 0.00 H new ATOM 0 HG2 LYS A 11 18.482 -1.128 -6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.043 -1.764 -6.050 1.00 0.00 H new ATOM 0 HD2 LYS A 11 20.178 -2.073 -8.355 1.00 0.00 H new ATOM 0 HD3 LYS A 11 19.527 -3.629 -7.879 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.915 -3.170 -9.445 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.193 -2.220 -8.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.409 -0.936 -10.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.388 -0.272 -8.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 19.088 -1.192 -10.211 1.00 0.00 H new ATOM 845 N THR A 12 18.218 -1.336 -2.329 1.00 0.00 N ATOM 846 CA THR A 12 17.856 -0.069 -1.715 1.00 0.00 C ATOM 847 C THR A 12 16.806 0.652 -2.563 1.00 0.00 C ATOM 848 O THR A 12 16.952 1.837 -2.860 1.00 0.00 O ATOM 849 CB THR A 12 19.138 0.741 -1.514 1.00 0.00 C ATOM 850 OG1 THR A 12 18.790 1.698 -0.517 1.00 0.00 O ATOM 851 CG2 THR A 12 19.491 1.590 -2.737 1.00 0.00 C ATOM 0 H THR A 12 18.395 -2.094 -1.670 1.00 0.00 H new ATOM 0 HA THR A 12 17.393 -0.218 -0.739 1.00 0.00 H new ATOM 0 HB THR A 12 19.964 0.065 -1.290 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.565 2.266 -0.324 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.409 2.145 -2.542 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.636 0.941 -3.601 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.680 2.290 -2.941 1.00 0.00 H new ATOM 859 N VAL A 13 15.773 -0.091 -2.927 1.00 0.00 N ATOM 860 CA VAL A 13 14.699 0.462 -3.735 1.00 0.00 C ATOM 861 C VAL A 13 14.430 1.904 -3.297 1.00 0.00 C ATOM 862 O VAL A 13 14.709 2.273 -2.158 1.00 0.00 O ATOM 863 CB VAL A 13 13.461 -0.431 -3.643 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.666 -1.733 -4.421 1.00 0.00 C ATOM 865 CG2 VAL A 13 13.095 -0.714 -2.186 1.00 0.00 C ATOM 0 H VAL A 13 15.656 -1.073 -2.677 1.00 0.00 H new ATOM 0 HA VAL A 13 14.986 0.488 -4.786 1.00 0.00 H new ATOM 0 HB VAL A 13 12.628 0.104 -4.098 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.771 -2.350 -4.340 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.855 -1.504 -5.470 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.518 -2.273 -4.008 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.211 -1.351 -2.150 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.926 -1.218 -1.693 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.886 0.225 -1.674 1.00 0.00 H new ATOM 875 N LYS A 14 13.892 2.680 -4.228 1.00 0.00 N ATOM 876 CA LYS A 14 13.583 4.072 -3.952 1.00 0.00 C ATOM 877 C LYS A 14 12.072 4.227 -3.766 1.00 0.00 C ATOM 878 O LYS A 14 11.288 3.676 -4.538 1.00 0.00 O ATOM 879 CB LYS A 14 14.164 4.976 -5.041 1.00 0.00 C ATOM 880 CG LYS A 14 13.273 4.979 -6.285 1.00 0.00 C ATOM 881 CD LYS A 14 13.784 5.979 -7.323 1.00 0.00 C ATOM 882 CE LYS A 14 13.598 7.418 -6.837 1.00 0.00 C ATOM 883 NZ LYS A 14 14.801 8.226 -7.137 1.00 0.00 N ATOM 0 H LYS A 14 13.663 2.371 -5.173 1.00 0.00 H new ATOM 0 HA LYS A 14 14.054 4.390 -3.022 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.265 5.992 -4.659 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.164 4.634 -5.307 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.246 3.980 -6.720 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.251 5.232 -6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.839 5.793 -7.524 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.251 5.837 -8.263 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.726 7.861 -7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.407 7.424 -5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.658 9.200 -6.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.626 7.812 -6.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 14.966 8.235 -8.164 1.00 0.00 H new ATOM 896 N CYS A 15 11.708 4.980 -2.738 1.00 0.00 N ATOM 897 CA CYS A 15 10.305 5.214 -2.441 1.00 0.00 C ATOM 898 C CYS A 15 9.757 6.211 -3.465 1.00 0.00 C ATOM 899 O CYS A 15 10.185 7.363 -3.503 1.00 0.00 O ATOM 900 CB CYS A 15 10.104 5.702 -1.005 1.00 0.00 C ATOM 901 SG CYS A 15 8.320 5.896 -0.653 1.00 0.00 S ATOM 0 H CYS A 15 12.361 5.436 -2.100 1.00 0.00 H new ATOM 0 HA CYS A 15 9.754 4.277 -2.517 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.546 4.992 -0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.617 6.653 -0.860 1.00 0.00 H new ATOM 0 HG CYS A 15 8.148 6.090 0.621 1.00 0.00 H new ATOM 906 N PHE A 16 8.820 5.730 -4.268 1.00 0.00 N ATOM 907 CA PHE A 16 8.209 6.565 -5.289 1.00 0.00 C ATOM 908 C PHE A 16 7.133 7.469 -4.687 1.00 0.00 C ATOM 909 O PHE A 16 6.373 8.106 -5.414 1.00 0.00 O ATOM 910 CB PHE A 16 7.558 5.624 -6.306 1.00 0.00 C ATOM 911 CG PHE A 16 8.552 4.944 -7.250 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.547 5.671 -7.828 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.441 3.615 -7.512 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.468 5.040 -8.705 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.363 2.985 -8.389 1.00 0.00 C ATOM 916 CZ PHE A 16 10.357 3.711 -8.967 1.00 0.00 C ATOM 0 H PHE A 16 8.469 4.773 -4.233 1.00 0.00 H new ATOM 0 HA PHE A 16 8.964 7.202 -5.749 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.999 4.857 -5.770 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.838 6.188 -6.898 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.636 6.727 -7.620 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.652 3.038 -7.053 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.257 5.616 -9.164 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.275 1.929 -8.597 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.058 3.232 -9.634 1.00 0.00 H new ATOM 926 N ASN A 17 7.102 7.496 -3.362 1.00 0.00 N ATOM 927 CA ASN A 17 6.130 8.313 -2.653 1.00 0.00 C ATOM 928 C ASN A 17 6.823 9.561 -2.105 1.00 0.00 C ATOM 929 O ASN A 17 6.349 10.678 -2.310 1.00 0.00 O ATOM 930 CB ASN A 17 5.528 7.549 -1.472 1.00 0.00 C ATOM 931 CG ASN A 17 4.157 8.114 -1.095 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.430 8.648 -1.917 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.846 7.970 0.190 1.00 0.00 N ATOM 0 H ASN A 17 7.733 6.966 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 17 5.338 8.580 -3.352 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.433 6.494 -1.728 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.199 7.610 -0.615 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.953 8.316 0.540 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.501 7.513 0.825 1.00 0.00 H new ATOM 940 N CYS A 18 7.933 9.331 -1.421 1.00 0.00 N ATOM 941 CA CYS A 18 8.696 10.424 -0.842 1.00 0.00 C ATOM 942 C CYS A 18 9.934 10.660 -1.711 1.00 0.00 C ATOM 943 O CYS A 18 10.289 11.803 -1.994 1.00 0.00 O ATOM 944 CB CYS A 18 9.068 10.145 0.615 1.00 0.00 C ATOM 945 SG CYS A 18 10.079 8.624 0.723 1.00 0.00 S ATOM 0 H CYS A 18 8.323 8.403 -1.254 1.00 0.00 H new ATOM 0 HA CYS A 18 8.086 11.327 -0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.622 10.989 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.165 10.034 1.215 1.00 0.00 H new ATOM 0 HG CYS A 18 9.354 7.597 0.393 1.00 0.00 H new ATOM 950 N GLY A 19 10.556 9.560 -2.110 1.00 0.00 N ATOM 951 CA GLY A 19 11.746 9.632 -2.941 1.00 0.00 C ATOM 952 C GLY A 19 12.998 9.282 -2.136 1.00 0.00 C ATOM 953 O GLY A 19 14.086 9.777 -2.427 1.00 0.00 O ATOM 0 H GLY A 19 10.258 8.614 -1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.648 8.947 -3.783 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.844 10.635 -3.355 1.00 0.00 H new ATOM 957 N LYS A 20 12.804 8.431 -1.139 1.00 0.00 N ATOM 958 CA LYS A 20 13.905 8.009 -0.290 1.00 0.00 C ATOM 959 C LYS A 20 14.129 6.505 -0.464 1.00 0.00 C ATOM 960 O LYS A 20 13.172 5.736 -0.546 1.00 0.00 O ATOM 961 CB LYS A 20 13.656 8.429 1.159 1.00 0.00 C ATOM 962 CG LYS A 20 14.274 9.799 1.446 1.00 0.00 C ATOM 963 CD LYS A 20 13.197 10.824 1.806 1.00 0.00 C ATOM 964 CE LYS A 20 13.020 11.850 0.686 1.00 0.00 C ATOM 965 NZ LYS A 20 14.112 12.847 0.719 1.00 0.00 N ATOM 0 H LYS A 20 11.900 8.022 -0.900 1.00 0.00 H new ATOM 0 HA LYS A 20 14.828 8.507 -0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.584 8.462 1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.080 7.686 1.835 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.989 9.715 2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.829 10.141 0.573 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.251 10.314 1.989 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.469 11.333 2.731 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.010 11.345 -0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.058 12.352 0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.976 13.536 -0.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.103 13.341 1.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.025 12.366 0.594 1.00 0.00 H new ATOM 978 N GLU A 21 15.399 6.131 -0.513 1.00 0.00 N ATOM 979 CA GLU A 21 15.761 4.733 -0.676 1.00 0.00 C ATOM 980 C GLU A 21 15.769 4.025 0.680 1.00 0.00 C ATOM 981 O GLU A 21 16.200 4.598 1.681 1.00 0.00 O ATOM 982 CB GLU A 21 17.116 4.594 -1.374 1.00 0.00 C ATOM 983 CG GLU A 21 16.984 4.838 -2.879 1.00 0.00 C ATOM 984 CD GLU A 21 17.863 6.009 -3.324 1.00 0.00 C ATOM 985 OE1 GLU A 21 17.545 7.170 -3.026 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.909 5.679 -4.001 1.00 0.00 O ATOM 0 H GLU A 21 16.190 6.771 -0.443 1.00 0.00 H new ATOM 0 HA GLU A 21 15.012 4.257 -1.309 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.824 5.305 -0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.520 3.597 -1.197 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.269 3.938 -3.423 1.00 0.00 H new ATOM 0 HG3 GLU A 21 15.943 5.045 -3.128 1.00 0.00 H new ATOM 994 N GLY A 22 15.286 2.792 0.671 1.00 0.00 N ATOM 995 CA GLY A 22 15.232 2.000 1.889 1.00 0.00 C ATOM 996 C GLY A 22 13.806 1.524 2.171 1.00 0.00 C ATOM 997 O GLY A 22 13.551 0.884 3.190 1.00 0.00 O ATOM 0 H GLY A 22 14.928 2.321 -0.160 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.895 1.140 1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.594 2.593 2.729 1.00 0.00 H new ATOM 1001 N HIS A 23 12.913 1.856 1.250 1.00 0.00 N ATOM 1002 CA HIS A 23 11.519 1.470 1.386 1.00 0.00 C ATOM 1003 C HIS A 23 10.744 1.897 0.138 1.00 0.00 C ATOM 1004 O HIS A 23 11.176 2.788 -0.592 1.00 0.00 O ATOM 1005 CB HIS A 23 10.922 2.037 2.677 1.00 0.00 C ATOM 1006 CG HIS A 23 10.522 3.489 2.582 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.369 4.526 2.933 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.356 4.068 2.172 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.732 5.672 2.740 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.485 5.386 2.268 1.00 0.00 N ATOM 0 H HIS A 23 13.128 2.388 0.407 1.00 0.00 H new ATOM 0 HA HIS A 23 11.444 0.385 1.465 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.047 1.447 2.951 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.648 1.923 3.482 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.322 4.425 3.281 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.477 3.543 1.828 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.130 6.659 2.924 1.00 0.00 H new ATOM 1018 N ILE A 24 9.611 1.241 -0.069 1.00 0.00 N ATOM 1019 CA ILE A 24 8.772 1.541 -1.217 1.00 0.00 C ATOM 1020 C ILE A 24 7.493 2.232 -0.741 1.00 0.00 C ATOM 1021 O ILE A 24 7.106 2.100 0.420 1.00 0.00 O ATOM 1022 CB ILE A 24 8.518 0.276 -2.040 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.446 -0.598 -1.387 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.819 -0.494 -2.277 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.013 -1.727 -2.324 1.00 0.00 C ATOM 0 H ILE A 24 9.255 0.503 0.539 1.00 0.00 H new ATOM 0 HA ILE A 24 9.278 2.234 -1.889 1.00 0.00 H new ATOM 0 HB ILE A 24 8.138 0.575 -3.017 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.831 -1.019 -0.458 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.583 0.014 -1.126 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.611 -1.388 -2.864 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.523 0.139 -2.817 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.251 -0.782 -1.319 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.250 -2.333 -1.835 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.606 -1.302 -3.242 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.874 -2.351 -2.564 1.00 0.00 H new ATOM 1037 N ALA A 25 6.870 2.952 -1.661 1.00 0.00 N ATOM 1038 CA ALA A 25 5.642 3.664 -1.351 1.00 0.00 C ATOM 1039 C ALA A 25 4.679 2.720 -0.630 1.00 0.00 C ATOM 1040 O ALA A 25 3.963 3.132 0.282 1.00 0.00 O ATOM 1041 CB ALA A 25 5.044 4.237 -2.637 1.00 0.00 C ATOM 0 H ALA A 25 7.193 3.058 -2.623 1.00 0.00 H new ATOM 0 HA ALA A 25 5.843 4.503 -0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.123 4.771 -2.404 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.756 4.924 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.827 3.425 -3.331 1.00 0.00 H new ATOM 1047 N LYS A 26 4.691 1.468 -1.065 1.00 0.00 N ATOM 1048 CA LYS A 26 3.828 0.461 -0.473 1.00 0.00 C ATOM 1049 C LYS A 26 4.140 0.342 1.020 1.00 0.00 C ATOM 1050 O LYS A 26 3.231 0.305 1.848 1.00 0.00 O ATOM 1051 CB LYS A 26 3.946 -0.861 -1.234 1.00 0.00 C ATOM 1052 CG LYS A 26 3.701 -0.656 -2.730 1.00 0.00 C ATOM 1053 CD LYS A 26 2.243 -0.942 -3.092 1.00 0.00 C ATOM 1054 CE LYS A 26 2.121 -2.242 -3.890 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.868 -2.251 -4.678 1.00 0.00 N ATOM 0 H LYS A 26 5.286 1.129 -1.821 1.00 0.00 H new ATOM 0 HA LYS A 26 2.783 0.758 -0.558 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.937 -1.287 -1.079 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.226 -1.578 -0.839 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.954 0.368 -3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.357 -1.312 -3.303 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.646 -1.012 -2.183 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.840 -0.114 -3.675 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.977 -2.348 -4.556 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.137 -3.095 -3.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.801 -3.140 -5.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.054 -2.171 -4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.868 -1.448 -5.339 1.00 0.00 H new ATOM 1068 N ASN A 27 5.430 0.283 1.320 1.00 0.00 N ATOM 1069 CA ASN A 27 5.874 0.168 2.698 1.00 0.00 C ATOM 1070 C ASN A 27 6.164 1.563 3.254 1.00 0.00 C ATOM 1071 O ASN A 27 6.716 1.698 4.344 1.00 0.00 O ATOM 1072 CB ASN A 27 7.158 -0.657 2.796 1.00 0.00 C ATOM 1073 CG ASN A 27 6.880 -2.139 2.532 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.038 -2.989 3.393 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.458 -2.399 1.299 1.00 0.00 N ATOM 0 H ASN A 27 6.182 0.313 0.631 1.00 0.00 H new ATOM 0 HA ASN A 27 5.085 -0.325 3.266 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.888 -0.287 2.076 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.597 -0.537 3.786 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.245 -3.358 1.025 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.347 -1.640 0.627 1.00 0.00 H new ATOM 1082 N CYS A 28 5.780 2.566 2.478 1.00 0.00 N ATOM 1083 CA CYS A 28 5.993 3.947 2.879 1.00 0.00 C ATOM 1084 C CYS A 28 4.874 4.345 3.843 1.00 0.00 C ATOM 1085 O CYS A 28 3.698 4.128 3.557 1.00 0.00 O ATOM 1086 CB CYS A 28 6.065 4.882 1.670 1.00 0.00 C ATOM 1087 SG CYS A 28 6.407 6.593 2.222 1.00 0.00 S ATOM 0 H CYS A 28 5.323 2.450 1.574 1.00 0.00 H new ATOM 0 HA CYS A 28 6.955 4.038 3.383 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.847 4.548 0.988 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.125 4.850 1.119 1.00 0.00 H new ATOM 0 HG CYS A 28 7.682 6.734 2.433 1.00 0.00 H new ATOM 1092 N ARG A 29 5.280 4.921 4.965 1.00 0.00 N ATOM 1093 CA ARG A 29 4.326 5.351 5.973 1.00 0.00 C ATOM 1094 C ARG A 29 3.499 6.528 5.453 1.00 0.00 C ATOM 1095 O ARG A 29 2.332 6.678 5.811 1.00 0.00 O ATOM 1096 CB ARG A 29 5.037 5.765 7.263 1.00 0.00 C ATOM 1097 CG ARG A 29 5.268 4.558 8.174 1.00 0.00 C ATOM 1098 CD ARG A 29 4.175 4.460 9.241 1.00 0.00 C ATOM 1099 NE ARG A 29 4.129 3.087 9.792 1.00 0.00 N ATOM 1100 CZ ARG A 29 4.883 2.662 10.828 1.00 0.00 C ATOM 1101 NH1 ARG A 29 5.750 3.500 11.433 1.00 0.00 N ATOM 1102 NH2 ARG A 29 4.761 1.413 11.238 1.00 0.00 N ATOM 0 H ARG A 29 6.257 5.100 5.198 1.00 0.00 H new ATOM 0 HA ARG A 29 3.669 4.509 6.189 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.992 6.231 7.022 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.441 6.512 7.787 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.283 3.645 7.578 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.243 4.641 8.654 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.370 5.175 10.040 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.209 4.720 8.809 1.00 0.00 H new ATOM 0 HE ARG A 29 3.488 2.420 9.362 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.840 4.463 11.108 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.316 3.171 12.215 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.105 0.786 10.773 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.323 1.076 12.019 1.00 0.00 H new ATOM 1115 N ALA A 30 4.137 7.334 4.617 1.00 0.00 N ATOM 1116 CA ALA A 30 3.475 8.493 4.044 1.00 0.00 C ATOM 1117 C ALA A 30 2.247 8.037 3.253 1.00 0.00 C ATOM 1118 O ALA A 30 2.199 6.904 2.775 1.00 0.00 O ATOM 1119 CB ALA A 30 4.468 9.274 3.180 1.00 0.00 C ATOM 0 H ALA A 30 5.105 7.207 4.323 1.00 0.00 H new ATOM 0 HA ALA A 30 3.129 9.164 4.831 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.971 10.144 2.750 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.306 9.602 3.795 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.835 8.633 2.378 1.00 0.00 H new ATOM 1125 N PRO A 31 1.260 8.964 3.136 1.00 0.00 N ATOM 1126 CA PRO A 31 0.037 8.668 2.412 1.00 0.00 C ATOM 1127 C PRO A 31 0.277 8.683 0.901 1.00 0.00 C ATOM 1128 O PRO A 31 1.209 9.328 0.423 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.956 9.726 2.866 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.124 10.847 3.467 1.00 0.00 C ATOM 1131 CD PRO A 31 1.284 10.315 3.689 1.00 0.00 C ATOM 0 HA PRO A 31 -0.344 7.668 2.621 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.552 10.088 2.028 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.652 9.319 3.600 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.106 11.709 2.800 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.558 11.182 4.409 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.026 10.936 3.186 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.541 10.305 4.748 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.580 7.964 0.190 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.472 7.886 -1.257 1.00 0.00 C ATOM 1141 C ARG A 32 -0.506 9.289 -1.867 1.00 0.00 C ATOM 1142 O ARG A 32 -1.562 9.917 -1.930 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.609 7.052 -1.849 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.093 6.126 -2.953 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.770 4.737 -2.397 1.00 0.00 C ATOM 1146 NE ARG A 32 0.584 4.734 -1.798 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.833 4.942 -0.488 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.180 5.171 0.374 1.00 0.00 N ATOM 1149 NH2 ARG A 32 2.083 4.918 -0.062 1.00 0.00 N ATOM 0 H ARG A 32 -1.352 7.430 0.589 1.00 0.00 H new ATOM 0 HA ARG A 32 0.477 7.406 -1.494 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.078 6.460 -1.063 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.377 7.712 -2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.841 6.041 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.200 6.557 -3.406 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.509 4.456 -1.647 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.826 3.995 -3.194 1.00 0.00 H new ATOM 0 HE ARG A 32 1.379 4.564 -2.414 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.143 5.188 0.037 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.017 5.327 1.363 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.843 4.744 -0.720 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.289 5.073 0.925 1.00 0.00 H new ATOM 1162 N LYS A 33 0.662 9.739 -2.302 1.00 0.00 N ATOM 1163 CA LYS A 33 0.779 11.055 -2.905 1.00 0.00 C ATOM 1164 C LYS A 33 1.503 10.933 -4.247 1.00 0.00 C ATOM 1165 O LYS A 33 1.837 9.831 -4.679 1.00 0.00 O ATOM 1166 CB LYS A 33 1.444 12.032 -1.934 1.00 0.00 C ATOM 1167 CG LYS A 33 0.582 13.281 -1.737 1.00 0.00 C ATOM 1168 CD LYS A 33 1.422 14.453 -1.225 1.00 0.00 C ATOM 1169 CE LYS A 33 1.492 14.451 0.303 1.00 0.00 C ATOM 1170 NZ LYS A 33 2.530 13.507 0.774 1.00 0.00 N ATOM 0 H LYS A 33 1.536 9.215 -2.249 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.208 11.469 -3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.606 11.542 -0.974 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.424 12.319 -2.315 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.109 13.553 -2.681 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.219 13.066 -1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.429 14.392 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.991 15.392 -1.572 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.715 15.455 0.664 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.523 14.171 0.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.064 13.939 1.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.078 12.631 1.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.179 13.286 -0.008 1.00 0.00 H new ATOM 1183 N LYS A 34 1.725 12.081 -4.871 1.00 0.00 N ATOM 1184 CA LYS A 34 2.404 12.118 -6.155 1.00 0.00 C ATOM 1185 C LYS A 34 3.153 13.444 -6.293 1.00 0.00 C ATOM 1186 O LYS A 34 2.953 14.177 -7.262 1.00 0.00 O ATOM 1187 CB LYS A 34 1.415 11.847 -7.291 1.00 0.00 C ATOM 1188 CG LYS A 34 2.111 11.169 -8.473 1.00 0.00 C ATOM 1189 CD LYS A 34 1.817 9.668 -8.493 1.00 0.00 C ATOM 1190 CE LYS A 34 0.432 9.388 -9.080 1.00 0.00 C ATOM 1191 NZ LYS A 34 0.112 7.946 -8.989 1.00 0.00 N ATOM 0 H LYS A 34 1.446 12.993 -4.510 1.00 0.00 H new ATOM 0 HA LYS A 34 3.149 11.324 -6.216 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.605 11.214 -6.929 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.965 12.785 -7.618 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.775 11.622 -9.406 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.187 11.332 -8.409 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.576 9.153 -9.082 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.874 9.269 -7.480 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.320 9.968 -8.545 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.400 9.709 -10.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.831 7.774 -9.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.820 7.399 -9.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.122 7.650 -7.992 1.00 0.00 H new ATOM 1204 N GLY A 35 4.001 13.714 -5.312 1.00 0.00 N ATOM 1205 CA GLY A 35 4.782 14.940 -5.312 1.00 0.00 C ATOM 1206 C GLY A 35 6.205 14.683 -5.812 1.00 0.00 C ATOM 1207 O GLY A 35 6.890 13.792 -5.314 1.00 0.00 O ATOM 0 H GLY A 35 4.165 13.104 -4.511 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.299 15.683 -5.946 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.816 15.354 -4.304 1.00 0.00 H new ATOM 1211 N CYS A 36 6.607 15.482 -6.790 1.00 0.00 N ATOM 1212 CA CYS A 36 7.937 15.354 -7.362 1.00 0.00 C ATOM 1213 C CYS A 36 8.962 15.640 -6.264 1.00 0.00 C ATOM 1214 O CYS A 36 8.992 16.737 -5.708 1.00 0.00 O ATOM 1215 CB CYS A 36 8.124 16.271 -8.571 1.00 0.00 C ATOM 1216 SG CYS A 36 9.862 16.211 -9.140 1.00 0.00 S ATOM 0 H CYS A 36 6.035 16.220 -7.201 1.00 0.00 H new ATOM 0 HA CYS A 36 8.079 14.339 -7.734 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.458 15.964 -9.377 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.854 17.294 -8.307 1.00 0.00 H new ATOM 0 HG CYS A 36 9.904 16.388 -10.427 1.00 0.00 H new ATOM 1221 N TRP A 37 9.778 14.635 -5.983 1.00 0.00 N ATOM 1222 CA TRP A 37 10.803 14.765 -4.961 1.00 0.00 C ATOM 1223 C TRP A 37 12.037 15.399 -5.607 1.00 0.00 C ATOM 1224 O TRP A 37 13.167 15.063 -5.256 1.00 0.00 O ATOM 1225 CB TRP A 37 11.099 13.415 -4.305 1.00 0.00 C ATOM 1226 CG TRP A 37 10.207 12.274 -4.799 1.00 0.00 C ATOM 1227 CD1 TRP A 37 8.949 11.991 -4.431 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.558 11.270 -5.775 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.466 10.881 -5.095 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.475 10.429 -5.938 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.750 11.078 -6.494 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.477 9.338 -6.816 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.736 9.983 -7.368 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.654 9.127 -7.543 1.00 0.00 C ATOM 0 H TRP A 37 9.750 13.726 -6.446 1.00 0.00 H new ATOM 0 HA TRP A 37 10.461 15.412 -4.153 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.141 13.154 -4.489 1.00 0.00 H new ATOM 0 HB3 TRP A 37 10.981 13.513 -3.226 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.385 12.560 -3.707 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.539 10.468 -4.987 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.609 11.723 -6.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.617 8.694 -6.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.628 9.790 -7.946 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.722 8.303 -8.237 1.00 0.00 H new ATOM 1245 N LYS A 38 11.779 16.304 -6.539 1.00 0.00 N ATOM 1246 CA LYS A 38 12.854 16.988 -7.237 1.00 0.00 C ATOM 1247 C LYS A 38 12.604 18.497 -7.196 1.00 0.00 C ATOM 1248 O LYS A 38 13.503 19.270 -6.869 1.00 0.00 O ATOM 1249 CB LYS A 38 13.015 16.429 -8.652 1.00 0.00 C ATOM 1250 CG LYS A 38 14.490 16.191 -8.983 1.00 0.00 C ATOM 1251 CD LYS A 38 15.003 14.914 -8.313 1.00 0.00 C ATOM 1252 CE LYS A 38 16.276 15.190 -7.511 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.013 13.932 -7.259 1.00 0.00 N ATOM 0 H LYS A 38 10.840 16.580 -6.827 1.00 0.00 H new ATOM 0 HA LYS A 38 13.807 16.809 -6.738 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.463 15.494 -8.742 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.584 17.124 -9.373 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.616 16.115 -10.063 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.083 17.043 -8.652 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.234 14.510 -7.654 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.203 14.157 -9.071 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.912 15.888 -8.056 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.020 15.665 -6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.874 14.138 -6.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.410 13.278 -6.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.274 13.495 -8.166 1.00 0.00 H new ATOM 1266 N CYS A 39 11.379 18.871 -7.534 1.00 0.00 N ATOM 1267 CA CYS A 39 11.000 20.274 -7.540 1.00 0.00 C ATOM 1268 C CYS A 39 10.028 20.513 -6.383 1.00 0.00 C ATOM 1269 O CYS A 39 10.003 21.599 -5.804 1.00 0.00 O ATOM 1270 CB CYS A 39 10.401 20.691 -8.885 1.00 0.00 C ATOM 1271 SG CYS A 39 9.034 19.563 -9.339 1.00 0.00 S ATOM 0 H CYS A 39 10.636 18.227 -7.806 1.00 0.00 H new ATOM 0 HA CYS A 39 11.886 20.894 -7.403 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.034 21.716 -8.827 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.171 20.672 -9.657 1.00 0.00 H new ATOM 0 HG CYS A 39 9.470 18.339 -9.360 1.00 0.00 H new ATOM 1276 N GLY A 40 9.250 19.483 -6.082 1.00 0.00 N ATOM 1277 CA GLY A 40 8.279 19.569 -5.005 1.00 0.00 C ATOM 1278 C GLY A 40 6.893 19.930 -5.544 1.00 0.00 C ATOM 1279 O GLY A 40 6.052 20.443 -4.809 1.00 0.00 O ATOM 0 H GLY A 40 9.273 18.585 -6.565 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.231 18.617 -4.477 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.598 20.319 -4.281 1.00 0.00 H new ATOM 1283 N LYS A 41 6.699 19.648 -6.824 1.00 0.00 N ATOM 1284 CA LYS A 41 5.430 19.936 -7.469 1.00 0.00 C ATOM 1285 C LYS A 41 4.564 18.674 -7.470 1.00 0.00 C ATOM 1286 O LYS A 41 4.996 17.621 -7.935 1.00 0.00 O ATOM 1287 CB LYS A 41 5.659 20.524 -8.863 1.00 0.00 C ATOM 1288 CG LYS A 41 4.879 21.829 -9.043 1.00 0.00 C ATOM 1289 CD LYS A 41 5.311 22.553 -10.319 1.00 0.00 C ATOM 1290 CE LYS A 41 5.371 24.066 -10.097 1.00 0.00 C ATOM 1291 NZ LYS A 41 4.009 24.645 -10.102 1.00 0.00 N ATOM 0 H LYS A 41 7.400 19.223 -7.431 1.00 0.00 H new ATOM 0 HA LYS A 41 4.884 20.697 -6.912 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.723 20.708 -9.014 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.350 19.804 -9.621 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.811 21.616 -9.085 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.041 22.476 -8.181 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.289 22.189 -10.635 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.612 22.327 -11.124 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.860 24.281 -9.147 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.973 24.531 -10.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.068 25.672 -9.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.555 24.456 -11.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.446 24.214 -9.341 1.00 0.00 H new ATOM 1304 N GLU A 42 3.357 18.823 -6.943 1.00 0.00 N ATOM 1305 CA GLU A 42 2.428 17.708 -6.876 1.00 0.00 C ATOM 1306 C GLU A 42 1.633 17.602 -8.179 1.00 0.00 C ATOM 1307 O GLU A 42 0.947 18.545 -8.570 1.00 0.00 O ATOM 1308 CB GLU A 42 1.493 17.845 -5.672 1.00 0.00 C ATOM 1309 CG GLU A 42 0.617 19.093 -5.798 1.00 0.00 C ATOM 1310 CD GLU A 42 -0.863 18.716 -5.898 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -1.188 17.558 -6.199 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -1.689 19.676 -5.651 1.00 0.00 O ATOM 0 H GLU A 42 3.002 19.698 -6.559 1.00 0.00 H new ATOM 0 HA GLU A 42 3.001 16.790 -6.746 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.862 16.960 -5.594 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.080 17.899 -4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.774 19.740 -4.935 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.912 19.661 -6.680 1.00 0.00 H new ATOM 1320 N GLY A 43 1.750 16.446 -8.814 1.00 0.00 N ATOM 1321 CA GLY A 43 1.050 16.204 -10.064 1.00 0.00 C ATOM 1322 C GLY A 43 1.941 15.447 -11.053 1.00 0.00 C ATOM 1323 O GLY A 43 1.510 14.465 -11.655 1.00 0.00 O ATOM 0 H GLY A 43 2.319 15.666 -8.486 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.144 15.630 -9.872 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.740 17.153 -10.501 1.00 0.00 H new ATOM 1327 N HIS A 44 3.165 15.934 -11.189 1.00 0.00 N ATOM 1328 CA HIS A 44 4.119 15.316 -12.095 1.00 0.00 C ATOM 1329 C HIS A 44 5.125 14.487 -11.293 1.00 0.00 C ATOM 1330 O HIS A 44 5.022 14.392 -10.072 1.00 0.00 O ATOM 1331 CB HIS A 44 4.790 16.370 -12.979 1.00 0.00 C ATOM 1332 CG HIS A 44 5.876 17.153 -12.283 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.672 18.421 -11.767 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.177 16.836 -12.022 1.00 0.00 C ATOM 1335 CE1 HIS A 44 6.807 18.839 -11.223 1.00 0.00 C ATOM 1336 NE2 HIS A 44 7.738 17.856 -11.384 1.00 0.00 N ATOM 0 H HIS A 44 3.519 16.749 -10.688 1.00 0.00 H new ATOM 0 HA HIS A 44 3.598 14.638 -12.771 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.215 15.878 -13.854 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.031 17.064 -13.340 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.667 15.912 -12.289 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.966 19.791 -10.738 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.706 17.898 -11.066 1.00 0.00 H new ATOM 1344 N GLN A 45 6.075 13.910 -12.014 1.00 0.00 N ATOM 1345 CA GLN A 45 7.098 13.092 -11.384 1.00 0.00 C ATOM 1346 C GLN A 45 8.481 13.467 -11.921 1.00 0.00 C ATOM 1347 O GLN A 45 8.597 14.043 -13.003 1.00 0.00 O ATOM 1348 CB GLN A 45 6.815 11.603 -11.593 1.00 0.00 C ATOM 1349 CG GLN A 45 7.035 11.202 -13.054 1.00 0.00 C ATOM 1350 CD GLN A 45 5.961 10.216 -13.518 1.00 0.00 C ATOM 1351 OE1 GLN A 45 4.771 10.437 -13.369 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.447 9.116 -14.088 1.00 0.00 N ATOM 0 H GLN A 45 6.158 13.992 -13.027 1.00 0.00 H new ATOM 0 HA GLN A 45 7.081 13.285 -10.311 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.465 11.012 -10.948 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.789 11.380 -11.302 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.016 12.090 -13.686 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.021 10.751 -13.167 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.455 8.993 -14.182 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.811 8.396 -14.431 1.00 0.00 H new ATOM 1361 N MET A 46 9.496 13.127 -11.140 1.00 0.00 N ATOM 1362 CA MET A 46 10.866 13.421 -11.522 1.00 0.00 C ATOM 1363 C MET A 46 11.154 12.936 -12.945 1.00 0.00 C ATOM 1364 O MET A 46 11.793 13.639 -13.727 1.00 0.00 O ATOM 1365 CB MET A 46 11.826 12.739 -10.546 1.00 0.00 C ATOM 1366 CG MET A 46 13.282 13.063 -10.893 1.00 0.00 C ATOM 1367 SD MET A 46 14.369 11.863 -10.140 1.00 0.00 S ATOM 1368 CE MET A 46 15.904 12.288 -10.946 1.00 0.00 C ATOM 0 H MET A 46 9.396 12.650 -10.244 1.00 0.00 H new ATOM 0 HA MET A 46 11.009 14.501 -11.490 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.609 13.066 -9.529 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.673 11.660 -10.574 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.416 13.060 -11.975 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.534 14.064 -10.544 1.00 0.00 H new ATOM 0 HE1 MET A 46 16.741 12.014 -10.303 1.00 0.00 H new ATOM 0 HE2 MET A 46 15.980 11.750 -11.891 1.00 0.00 H new ATOM 0 HE3 MET A 46 15.930 13.361 -11.137 1.00 0.00 H new ATOM 1378 N LYS A 47 10.670 11.738 -13.236 1.00 0.00 N ATOM 1379 CA LYS A 47 10.867 11.151 -14.552 1.00 0.00 C ATOM 1380 C LYS A 47 10.324 12.104 -15.618 1.00 0.00 C ATOM 1381 O LYS A 47 10.908 12.236 -16.692 1.00 0.00 O ATOM 1382 CB LYS A 47 10.256 9.750 -14.609 1.00 0.00 C ATOM 1383 CG LYS A 47 10.587 9.061 -15.935 1.00 0.00 C ATOM 1384 CD LYS A 47 9.394 9.110 -16.891 1.00 0.00 C ATOM 1385 CE LYS A 47 8.536 7.850 -16.761 1.00 0.00 C ATOM 1386 NZ LYS A 47 7.364 7.925 -17.662 1.00 0.00 N ATOM 0 H LYS A 47 10.142 11.157 -12.584 1.00 0.00 H new ATOM 0 HA LYS A 47 11.930 11.019 -14.756 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.633 9.151 -13.780 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.175 9.816 -14.489 1.00 0.00 H new ATOM 0 HG2 LYS A 47 11.447 9.546 -16.396 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.867 8.024 -15.750 1.00 0.00 H new ATOM 0 HD2 LYS A 47 8.788 9.991 -16.678 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.749 9.208 -17.917 1.00 0.00 H new ATOM 0 HE2 LYS A 47 9.132 6.970 -17.003 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.202 7.735 -15.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.793 7.062 -17.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 6.787 8.753 -17.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.688 8.012 -18.646 1.00 0.00 H new ATOM 1399 N ASP A 48 9.214 12.745 -15.283 1.00 0.00 N ATOM 1400 CA ASP A 48 8.585 13.682 -16.199 1.00 0.00 C ATOM 1401 C ASP A 48 8.617 15.083 -15.588 1.00 0.00 C ATOM 1402 O ASP A 48 7.694 15.872 -15.786 1.00 0.00 O ATOM 1403 CB ASP A 48 7.123 13.308 -16.451 1.00 0.00 C ATOM 1404 CG ASP A 48 6.744 13.136 -17.923 1.00 0.00 C ATOM 1405 OD1 ASP A 48 6.495 12.015 -18.392 1.00 0.00 O ATOM 1406 OD2 ASP A 48 6.709 14.229 -18.608 1.00 0.00 O ATOM 0 H ASP A 48 8.734 12.634 -14.390 1.00 0.00 H new ATOM 0 HA ASP A 48 9.132 13.652 -17.141 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.905 12.379 -15.924 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.486 14.078 -16.015 1.00 0.00 H new ATOM 1412 N CYS A 49 9.689 15.352 -14.857 1.00 0.00 N ATOM 1413 CA CYS A 49 9.853 16.646 -14.216 1.00 0.00 C ATOM 1414 C CYS A 49 9.672 17.734 -15.276 1.00 0.00 C ATOM 1415 O CYS A 49 10.499 17.871 -16.177 1.00 0.00 O ATOM 1416 CB CYS A 49 11.204 16.759 -13.507 1.00 0.00 C ATOM 1417 SG CYS A 49 11.252 18.278 -12.489 1.00 0.00 S ATOM 0 H CYS A 49 10.453 14.696 -14.694 1.00 0.00 H new ATOM 0 HA CYS A 49 9.098 16.768 -13.439 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.368 15.884 -12.878 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.009 16.778 -14.242 1.00 0.00 H new ATOM 0 HG CYS A 49 12.403 18.363 -11.890 1.00 0.00 H new ATOM 1422 N THR A 50 8.586 18.479 -15.134 1.00 0.00 N ATOM 1423 CA THR A 50 8.286 19.551 -16.068 1.00 0.00 C ATOM 1424 C THR A 50 9.145 20.780 -15.764 1.00 0.00 C ATOM 1425 O THR A 50 9.019 21.810 -16.424 1.00 0.00 O ATOM 1426 CB THR A 50 6.783 19.828 -16.004 1.00 0.00 C ATOM 1427 OG1 THR A 50 6.570 20.824 -17.000 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.370 20.514 -14.699 1.00 0.00 C ATOM 0 H THR A 50 7.903 18.362 -14.386 1.00 0.00 H new ATOM 0 HA THR A 50 8.534 19.266 -17.090 1.00 0.00 H new ATOM 0 HB THR A 50 6.237 18.891 -16.112 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.347 21.420 -17.039 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.294 20.688 -14.704 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.630 19.876 -13.854 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.891 21.467 -14.608 1.00 0.00 H new