USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 CYS SG : rot 30:sc= -1.04 USER MOD Set 1.2: A 39 CYS SG : rot -50:sc= -4.15! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -10.1! C(o=-15!,f=-17!) USER MOD Set 1.4: A 49 CYS SG : rot 81:sc= 0.0168 USER MOD Set 1.5: A 50 THR OG1 : rot 180:sc= 0.0106 USER MOD Set 2.1: A 15 CYS SG : rot 165:sc=-0.00111! USER MOD Set 2.2: A 17 ASN : amide:sc= 0.237 K(o=-2.3,f=-9.2!) USER MOD Set 2.3: A 18 CYS SG : rot -66:sc= -2.23 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.0635 K(o=-2.3,f=-6.5) USER MOD Set 2.5: A 28 CYS SG : rot 72:sc= -0.195 USER MOD Single : A 5 ASN : amide:sc= -0.0236 X(o=-0.024,f=-0.067) USER MOD Single : A 8 ASN : amide:sc= -12.6! C(o=-13!,f=-16!) USER MOD Single : A 9 GLN : amide:sc= 0.367 X(o=0.37,f=-0.059) 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= -5.93! C(o=-5.9!,f=-5.1!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc=-0.00702 X(o=-0.007,f=0) USER MOD Single : A 46 MET CE :methyl 171:sc= 0 (180deg=-0.0631) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 8.306 -10.215 -2.964 1.00 0.00 N ATOM 714 CA ASN A 5 8.749 -9.188 -3.891 1.00 0.00 C ATOM 715 C ASN A 5 9.390 -8.041 -3.107 1.00 0.00 C ATOM 716 O ASN A 5 10.201 -7.292 -3.649 1.00 0.00 O ATOM 717 CB ASN A 5 7.572 -8.617 -4.685 1.00 0.00 C ATOM 718 CG ASN A 5 8.027 -8.113 -6.056 1.00 0.00 C ATOM 719 OD1 ASN A 5 8.628 -8.828 -6.839 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.708 -6.845 -6.299 1.00 0.00 N ATOM 0 HA ASN A 5 9.463 -9.641 -4.579 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.808 -9.384 -4.811 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.115 -7.800 -4.127 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.968 -6.415 -7.186 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.203 -6.303 -5.598 1.00 0.00 H new ATOM 727 N PHE A 6 9.004 -7.942 -1.843 1.00 0.00 N ATOM 728 CA PHE A 6 9.532 -6.900 -0.979 1.00 0.00 C ATOM 729 C PHE A 6 11.056 -6.989 -0.879 1.00 0.00 C ATOM 730 O PHE A 6 11.707 -6.059 -0.410 1.00 0.00 O ATOM 731 CB PHE A 6 8.928 -7.121 0.409 1.00 0.00 C ATOM 732 CG PHE A 6 7.884 -6.076 0.808 1.00 0.00 C ATOM 733 CD1 PHE A 6 8.083 -4.766 0.502 1.00 0.00 C ATOM 734 CD2 PHE A 6 6.759 -6.457 1.468 1.00 0.00 C ATOM 735 CE1 PHE A 6 7.114 -3.796 0.872 1.00 0.00 C ATOM 736 CE2 PHE A 6 5.790 -5.487 1.837 1.00 0.00 C ATOM 737 CZ PHE A 6 5.988 -4.176 1.532 1.00 0.00 C ATOM 0 H PHE A 6 8.332 -8.566 -1.397 1.00 0.00 H new ATOM 0 HA PHE A 6 9.278 -5.920 -1.382 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.468 -8.109 0.441 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.730 -7.119 1.147 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.978 -4.463 -0.022 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.602 -7.497 1.712 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.272 -2.756 0.629 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.895 -5.790 2.360 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.251 -3.438 1.814 1.00 0.00 H new ATOM 747 N ARG A 7 11.580 -8.120 -1.330 1.00 0.00 N ATOM 748 CA ARG A 7 13.016 -8.344 -1.297 1.00 0.00 C ATOM 749 C ARG A 7 13.738 -7.280 -2.125 1.00 0.00 C ATOM 750 O ARG A 7 14.963 -7.177 -2.078 1.00 0.00 O ATOM 751 CB ARG A 7 13.369 -9.730 -1.840 1.00 0.00 C ATOM 752 CG ARG A 7 12.976 -9.858 -3.313 1.00 0.00 C ATOM 753 CD ARG A 7 12.655 -11.311 -3.670 1.00 0.00 C ATOM 754 NE ARG A 7 11.693 -11.356 -4.794 1.00 0.00 N ATOM 755 CZ ARG A 7 10.841 -12.378 -5.020 1.00 0.00 C ATOM 756 NH1 ARG A 7 10.824 -13.450 -4.201 1.00 0.00 N ATOM 757 NH2 ARG A 7 10.024 -12.312 -6.055 1.00 0.00 N ATOM 0 H ARG A 7 11.037 -8.890 -1.720 1.00 0.00 H new ATOM 0 HA ARG A 7 13.338 -8.280 -0.258 1.00 0.00 H new ATOM 0 HB2 ARG A 7 14.439 -9.906 -1.729 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.857 -10.495 -1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.109 -9.229 -3.518 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.789 -9.496 -3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.570 -11.838 -3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.238 -11.823 -2.803 1.00 0.00 H new ATOM 0 HE ARG A 7 11.673 -10.565 -5.438 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.458 -13.493 -3.403 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.177 -14.218 -4.379 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.043 -11.498 -6.669 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.374 -13.075 -6.241 1.00 0.00 H new ATOM 770 N ASN A 8 12.948 -6.515 -2.865 1.00 0.00 N ATOM 771 CA ASN A 8 13.498 -5.462 -3.702 1.00 0.00 C ATOM 772 C ASN A 8 14.333 -4.513 -2.840 1.00 0.00 C ATOM 773 O ASN A 8 15.232 -3.841 -3.343 1.00 0.00 O ATOM 774 CB ASN A 8 12.384 -4.645 -4.361 1.00 0.00 C ATOM 775 CG ASN A 8 11.492 -3.984 -3.308 1.00 0.00 C ATOM 776 OD1 ASN A 8 11.183 -4.553 -2.273 1.00 0.00 O ATOM 777 ND2 ASN A 8 11.098 -2.755 -3.626 1.00 0.00 N ATOM 0 H ASN A 8 11.933 -6.603 -2.902 1.00 0.00 H new ATOM 0 HA ASN A 8 14.109 -5.930 -4.474 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.820 -3.881 -5.004 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.782 -5.292 -4.998 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.501 -2.230 -2.987 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.393 -2.337 -4.509 1.00 0.00 H new ATOM 784 N GLN A 9 14.007 -4.490 -1.556 1.00 0.00 N ATOM 785 CA GLN A 9 14.715 -3.636 -0.620 1.00 0.00 C ATOM 786 C GLN A 9 16.205 -3.987 -0.602 1.00 0.00 C ATOM 787 O GLN A 9 17.019 -3.229 -0.078 1.00 0.00 O ATOM 788 CB GLN A 9 14.112 -3.740 0.783 1.00 0.00 C ATOM 789 CG GLN A 9 12.704 -3.142 0.819 1.00 0.00 C ATOM 790 CD GLN A 9 11.995 -3.491 2.130 1.00 0.00 C ATOM 791 OE1 GLN A 9 11.716 -2.641 2.959 1.00 0.00 O ATOM 792 NE2 GLN A 9 11.720 -4.785 2.269 1.00 0.00 N ATOM 0 H GLN A 9 13.261 -5.050 -1.142 1.00 0.00 H new ATOM 0 HA GLN A 9 14.608 -2.603 -0.951 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.075 -4.785 1.091 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.751 -3.220 1.497 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.762 -2.059 0.709 1.00 0.00 H new ATOM 0 HG3 GLN A 9 12.124 -3.517 -0.024 1.00 0.00 H new ATOM 0 HE21 GLN A 9 11.982 -5.444 1.535 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.247 -5.119 3.109 1.00 0.00 H new ATOM 801 N ARG A 10 16.515 -5.135 -1.184 1.00 0.00 N ATOM 802 CA ARG A 10 17.893 -5.596 -1.243 1.00 0.00 C ATOM 803 C ARG A 10 18.719 -4.684 -2.153 1.00 0.00 C ATOM 804 O ARG A 10 19.942 -4.806 -2.213 1.00 0.00 O ATOM 805 CB ARG A 10 17.971 -7.033 -1.764 1.00 0.00 C ATOM 806 CG ARG A 10 17.565 -7.104 -3.238 1.00 0.00 C ATOM 807 CD ARG A 10 17.331 -8.552 -3.673 1.00 0.00 C ATOM 808 NE ARG A 10 18.499 -9.385 -3.309 1.00 0.00 N ATOM 809 CZ ARG A 10 18.602 -10.084 -2.159 1.00 0.00 C ATOM 810 NH1 ARG A 10 17.604 -10.057 -1.249 1.00 0.00 N ATOM 811 NH2 ARG A 10 19.691 -10.795 -1.938 1.00 0.00 N ATOM 0 H ARG A 10 15.837 -5.760 -1.619 1.00 0.00 H new ATOM 0 HA ARG A 10 18.297 -5.567 -0.231 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.986 -7.413 -1.644 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.318 -7.674 -1.172 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.658 -6.521 -3.397 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.344 -6.656 -3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.432 -8.943 -3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.165 -8.595 -4.749 1.00 0.00 H new ATOM 0 HE ARG A 10 19.275 -9.434 -3.969 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.765 -9.506 -1.429 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.690 -10.588 -0.382 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.439 -10.811 -2.631 1.00 0.00 H new ATOM 0 HH22 ARG A 10 19.785 -11.329 -1.074 1.00 0.00 H new ATOM 824 N LYS A 11 18.018 -3.793 -2.838 1.00 0.00 N ATOM 825 CA LYS A 11 18.672 -2.862 -3.741 1.00 0.00 C ATOM 826 C LYS A 11 18.311 -1.429 -3.339 1.00 0.00 C ATOM 827 O LYS A 11 18.099 -0.575 -4.198 1.00 0.00 O ATOM 828 CB LYS A 11 18.330 -3.196 -5.195 1.00 0.00 C ATOM 829 CG LYS A 11 18.941 -2.171 -6.152 1.00 0.00 C ATOM 830 CD LYS A 11 19.287 -2.813 -7.497 1.00 0.00 C ATOM 831 CE LYS A 11 19.954 -1.802 -8.431 1.00 0.00 C ATOM 832 NZ LYS A 11 21.402 -2.086 -8.551 1.00 0.00 N ATOM 0 H LYS A 11 17.004 -3.696 -2.786 1.00 0.00 H new ATOM 0 HA LYS A 11 19.755 -2.953 -3.663 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.699 -4.192 -5.439 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.248 -3.217 -5.322 1.00 0.00 H new ATOM 0 HG2 LYS A 11 18.241 -1.350 -6.307 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.840 -1.744 -5.707 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.953 -3.661 -7.339 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.381 -3.201 -7.963 1.00 0.00 H new ATOM 0 HE2 LYS A 11 19.486 -1.843 -9.415 1.00 0.00 H new ATOM 0 HE3 LYS A 11 19.806 -0.792 -8.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.840 -1.391 -9.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.847 -2.024 -7.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.537 -3.043 -8.936 1.00 0.00 H new ATOM 845 N THR A 12 18.252 -1.213 -2.033 1.00 0.00 N ATOM 846 CA THR A 12 17.921 0.100 -1.507 1.00 0.00 C ATOM 847 C THR A 12 16.877 0.782 -2.394 1.00 0.00 C ATOM 848 O THR A 12 17.038 1.943 -2.769 1.00 0.00 O ATOM 849 CB THR A 12 19.220 0.898 -1.376 1.00 0.00 C ATOM 850 OG1 THR A 12 18.910 1.910 -0.421 1.00 0.00 O ATOM 851 CG2 THR A 12 19.562 1.677 -2.647 1.00 0.00 C ATOM 0 H THR A 12 18.428 -1.925 -1.324 1.00 0.00 H new ATOM 0 HA THR A 12 17.466 0.027 -0.519 1.00 0.00 H new ATOM 0 HB THR A 12 20.039 0.220 -1.136 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.698 2.474 -0.274 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.493 2.225 -2.499 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.678 0.983 -3.479 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.759 2.379 -2.870 1.00 0.00 H new ATOM 859 N VAL A 13 15.830 0.033 -2.704 1.00 0.00 N ATOM 860 CA VAL A 13 14.760 0.550 -3.539 1.00 0.00 C ATOM 861 C VAL A 13 14.515 2.020 -3.195 1.00 0.00 C ATOM 862 O VAL A 13 14.802 2.457 -2.081 1.00 0.00 O ATOM 863 CB VAL A 13 13.508 -0.316 -3.382 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.674 -1.654 -4.106 1.00 0.00 C ATOM 865 CG2 VAL A 13 13.170 -0.530 -1.905 1.00 0.00 C ATOM 0 H VAL A 13 15.700 -0.929 -2.391 1.00 0.00 H new ATOM 0 HA VAL A 13 15.042 0.504 -4.591 1.00 0.00 H new ATOM 0 HB VAL A 13 12.674 0.214 -3.842 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.771 -2.251 -3.979 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.844 -1.475 -5.168 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.525 -2.191 -3.688 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.276 -1.149 -1.822 1.00 0.00 H new ATOM 0 HG22 VAL A 13 14.003 -1.028 -1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.989 0.434 -1.430 1.00 0.00 H new ATOM 875 N LYS A 14 13.988 2.744 -4.171 1.00 0.00 N ATOM 876 CA LYS A 14 13.701 4.156 -3.986 1.00 0.00 C ATOM 877 C LYS A 14 12.199 4.342 -3.759 1.00 0.00 C ATOM 878 O LYS A 14 11.385 3.684 -4.403 1.00 0.00 O ATOM 879 CB LYS A 14 14.253 4.974 -5.156 1.00 0.00 C ATOM 880 CG LYS A 14 13.508 6.302 -5.297 1.00 0.00 C ATOM 881 CD LYS A 14 14.331 7.310 -6.101 1.00 0.00 C ATOM 882 CE LYS A 14 14.346 6.942 -7.586 1.00 0.00 C ATOM 883 NZ LYS A 14 15.699 7.143 -8.156 1.00 0.00 N ATOM 0 H LYS A 14 13.752 2.379 -5.094 1.00 0.00 H new ATOM 0 HA LYS A 14 14.207 4.534 -3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.315 5.164 -5.002 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.162 4.402 -6.079 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.550 6.135 -5.789 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.293 6.709 -4.309 1.00 0.00 H new ATOM 0 HD2 LYS A 14 13.914 8.309 -5.974 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.352 7.339 -5.719 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.042 5.903 -7.712 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.623 7.553 -8.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.692 6.889 -9.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.975 8.140 -8.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.381 6.541 -7.652 1.00 0.00 H new ATOM 896 N CYS A 15 11.880 5.244 -2.842 1.00 0.00 N ATOM 897 CA CYS A 15 10.490 5.525 -2.523 1.00 0.00 C ATOM 898 C CYS A 15 9.937 6.478 -3.584 1.00 0.00 C ATOM 899 O CYS A 15 10.312 7.648 -3.630 1.00 0.00 O ATOM 900 CB CYS A 15 10.339 6.095 -1.111 1.00 0.00 C ATOM 901 SG CYS A 15 8.566 6.314 -0.711 1.00 0.00 S ATOM 0 H CYS A 15 12.559 5.789 -2.311 1.00 0.00 H new ATOM 0 HA CYS A 15 9.917 4.598 -2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.803 5.425 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.858 7.051 -1.038 1.00 0.00 H new ATOM 0 HG CYS A 15 8.429 6.497 0.569 1.00 0.00 H new ATOM 906 N PHE A 16 9.053 5.941 -4.412 1.00 0.00 N ATOM 907 CA PHE A 16 8.444 6.729 -5.471 1.00 0.00 C ATOM 908 C PHE A 16 7.412 7.706 -4.902 1.00 0.00 C ATOM 909 O PHE A 16 6.797 8.468 -5.647 1.00 0.00 O ATOM 910 CB PHE A 16 7.738 5.748 -6.408 1.00 0.00 C ATOM 911 CG PHE A 16 8.672 5.048 -7.395 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.642 5.756 -8.034 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.534 3.716 -7.635 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.509 5.107 -8.950 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.402 3.066 -8.553 1.00 0.00 C ATOM 916 CZ PHE A 16 10.371 3.775 -9.191 1.00 0.00 C ATOM 0 H PHE A 16 8.744 4.970 -4.371 1.00 0.00 H new ATOM 0 HA PHE A 16 9.207 7.309 -5.990 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.227 4.994 -5.809 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.971 6.284 -6.967 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.752 6.813 -7.844 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.765 3.153 -7.128 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.279 5.670 -9.456 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.292 2.009 -8.744 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.031 3.281 -9.889 1.00 0.00 H new ATOM 926 N ASN A 17 7.254 7.652 -3.588 1.00 0.00 N ATOM 927 CA ASN A 17 6.309 8.523 -2.912 1.00 0.00 C ATOM 928 C ASN A 17 7.019 9.809 -2.487 1.00 0.00 C ATOM 929 O ASN A 17 6.730 10.885 -3.010 1.00 0.00 O ATOM 930 CB ASN A 17 5.748 7.856 -1.654 1.00 0.00 C ATOM 931 CG ASN A 17 4.355 8.395 -1.321 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.624 8.866 -2.177 1.00 0.00 O ATOM 933 ND2 ASN A 17 4.031 8.301 -0.036 1.00 0.00 N ATOM 0 H ASN A 17 7.765 7.018 -2.973 1.00 0.00 H new ATOM 0 HA ASN A 17 5.493 8.735 -3.603 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.698 6.777 -1.802 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.420 8.032 -0.814 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.123 8.634 0.287 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.691 7.896 0.628 1.00 0.00 H new ATOM 940 N CYS A 18 7.936 9.658 -1.542 1.00 0.00 N ATOM 941 CA CYS A 18 8.691 10.794 -1.042 1.00 0.00 C ATOM 942 C CYS A 18 9.837 11.074 -2.014 1.00 0.00 C ATOM 943 O CYS A 18 10.096 12.227 -2.358 1.00 0.00 O ATOM 944 CB CYS A 18 9.196 10.554 0.383 1.00 0.00 C ATOM 945 SG CYS A 18 10.238 9.051 0.433 1.00 0.00 S ATOM 0 H CYS A 18 8.173 8.765 -1.109 1.00 0.00 H new ATOM 0 HA CYS A 18 8.043 11.669 -0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.770 11.416 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.351 10.444 1.063 1.00 0.00 H new ATOM 0 HG CYS A 18 9.507 8.008 0.173 1.00 0.00 H new ATOM 950 N GLY A 19 10.495 10.002 -2.430 1.00 0.00 N ATOM 951 CA GLY A 19 11.609 10.119 -3.356 1.00 0.00 C ATOM 952 C GLY A 19 12.940 9.861 -2.648 1.00 0.00 C ATOM 953 O GLY A 19 13.968 10.417 -3.030 1.00 0.00 O ATOM 0 H GLY A 19 10.278 9.048 -2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.484 9.408 -4.173 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.616 11.115 -3.799 1.00 0.00 H new ATOM 957 N LYS A 20 12.878 9.017 -1.628 1.00 0.00 N ATOM 958 CA LYS A 20 14.066 8.679 -0.862 1.00 0.00 C ATOM 959 C LYS A 20 14.562 7.295 -1.284 1.00 0.00 C ATOM 960 O LYS A 20 14.052 6.713 -2.242 1.00 0.00 O ATOM 961 CB LYS A 20 13.790 8.803 0.637 1.00 0.00 C ATOM 962 CG LYS A 20 14.810 9.726 1.308 1.00 0.00 C ATOM 963 CD LYS A 20 14.360 10.107 2.720 1.00 0.00 C ATOM 964 CE LYS A 20 15.229 9.420 3.776 1.00 0.00 C ATOM 965 NZ LYS A 20 15.556 10.363 4.869 1.00 0.00 N ATOM 0 H LYS A 20 12.023 8.557 -1.314 1.00 0.00 H new ATOM 0 HA LYS A 20 14.870 9.384 -1.074 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.784 9.192 0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.827 7.817 1.100 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.780 9.230 1.353 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.940 10.627 0.708 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.417 11.188 2.844 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.317 9.824 2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.705 8.553 4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.147 9.052 3.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.146 9.882 5.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.075 11.177 4.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.677 10.693 5.317 1.00 0.00 H new ATOM 978 N GLU A 21 15.550 6.806 -0.550 1.00 0.00 N ATOM 979 CA GLU A 21 16.120 5.501 -0.836 1.00 0.00 C ATOM 980 C GLU A 21 16.237 4.679 0.449 1.00 0.00 C ATOM 981 O GLU A 21 16.771 5.157 1.449 1.00 0.00 O ATOM 982 CB GLU A 21 17.480 5.635 -1.526 1.00 0.00 C ATOM 983 CG GLU A 21 17.391 5.225 -2.997 1.00 0.00 C ATOM 984 CD GLU A 21 18.557 5.803 -3.799 1.00 0.00 C ATOM 985 OE1 GLU A 21 19.418 6.493 -3.232 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.552 5.514 -5.057 1.00 0.00 O ATOM 0 H GLU A 21 15.971 7.290 0.243 1.00 0.00 H new ATOM 0 HA GLU A 21 15.452 4.977 -1.520 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.829 6.665 -1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 21 18.214 5.012 -1.015 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.394 4.138 -3.076 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.448 5.572 -3.418 1.00 0.00 H new ATOM 994 N GLY A 22 15.729 3.457 0.381 1.00 0.00 N ATOM 995 CA GLY A 22 15.769 2.565 1.527 1.00 0.00 C ATOM 996 C GLY A 22 14.381 2.002 1.833 1.00 0.00 C ATOM 997 O GLY A 22 14.217 1.214 2.764 1.00 0.00 O ATOM 0 H GLY A 22 15.287 3.064 -0.450 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.462 1.747 1.331 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.147 3.102 2.397 1.00 0.00 H new ATOM 1001 N HIS A 23 13.414 2.429 1.034 1.00 0.00 N ATOM 1002 CA HIS A 23 12.044 1.978 1.207 1.00 0.00 C ATOM 1003 C HIS A 23 11.208 2.395 -0.005 1.00 0.00 C ATOM 1004 O HIS A 23 11.554 3.347 -0.702 1.00 0.00 O ATOM 1005 CB HIS A 23 11.468 2.489 2.530 1.00 0.00 C ATOM 1006 CG HIS A 23 11.020 3.931 2.488 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.858 4.985 2.806 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.815 4.481 2.162 1.00 0.00 C ATOM 1009 CE1 HIS A 23 11.177 6.115 2.675 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.911 5.799 2.276 1.00 0.00 N ATOM 0 H HIS A 23 13.553 3.084 0.264 1.00 0.00 H new ATOM 0 HA HIS A 23 12.020 0.890 1.263 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.621 1.864 2.811 1.00 0.00 H new ATOM 0 HB3 HIS A 23 12.221 2.375 3.310 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.834 4.906 3.092 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.932 3.936 1.862 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.557 7.110 2.853 1.00 0.00 H new ATOM 1018 N ILE A 24 10.125 1.663 -0.216 1.00 0.00 N ATOM 1019 CA ILE A 24 9.238 1.945 -1.332 1.00 0.00 C ATOM 1020 C ILE A 24 7.946 2.573 -0.804 1.00 0.00 C ATOM 1021 O ILE A 24 7.669 2.515 0.393 1.00 0.00 O ATOM 1022 CB ILE A 24 9.012 0.684 -2.169 1.00 0.00 C ATOM 1023 CG1 ILE A 24 8.112 -0.310 -1.431 1.00 0.00 C ATOM 1024 CG2 ILE A 24 10.343 0.055 -2.583 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.528 -1.342 -2.398 1.00 0.00 C ATOM 0 H ILE A 24 9.841 0.875 0.366 1.00 0.00 H new ATOM 0 HA ILE A 24 9.693 2.670 -2.007 1.00 0.00 H new ATOM 0 HB ILE A 24 8.493 0.970 -3.084 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.684 -0.817 -0.654 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.304 0.226 -0.933 1.00 0.00 H new ATOM 0 HG21 ILE A 24 10.154 -0.839 -3.177 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.914 0.770 -3.175 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.911 -0.214 -1.692 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.892 -2.037 -1.849 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.937 -0.833 -3.159 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.338 -1.892 -2.876 1.00 0.00 H new ATOM 1037 N ALA A 25 7.191 3.157 -1.723 1.00 0.00 N ATOM 1038 CA ALA A 25 5.936 3.795 -1.365 1.00 0.00 C ATOM 1039 C ALA A 25 5.108 2.836 -0.507 1.00 0.00 C ATOM 1040 O ALA A 25 4.405 3.264 0.408 1.00 0.00 O ATOM 1041 CB ALA A 25 5.199 4.223 -2.636 1.00 0.00 C ATOM 0 H ALA A 25 7.424 3.202 -2.715 1.00 0.00 H new ATOM 0 HA ALA A 25 6.117 4.693 -0.775 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.257 4.702 -2.367 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.816 4.926 -3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.997 3.347 -3.252 1.00 0.00 H new ATOM 1047 N LYS A 26 5.220 1.555 -0.831 1.00 0.00 N ATOM 1048 CA LYS A 26 4.490 0.533 -0.101 1.00 0.00 C ATOM 1049 C LYS A 26 4.911 0.564 1.369 1.00 0.00 C ATOM 1050 O LYS A 26 4.065 0.513 2.262 1.00 0.00 O ATOM 1051 CB LYS A 26 4.676 -0.834 -0.765 1.00 0.00 C ATOM 1052 CG LYS A 26 4.121 -0.831 -2.190 1.00 0.00 C ATOM 1053 CD LYS A 26 2.691 -1.374 -2.223 1.00 0.00 C ATOM 1054 CE LYS A 26 2.546 -2.474 -3.277 1.00 0.00 C ATOM 1055 NZ LYS A 26 1.129 -2.631 -3.672 1.00 0.00 N ATOM 0 H LYS A 26 5.805 1.203 -1.589 1.00 0.00 H new ATOM 0 HA LYS A 26 3.419 0.734 -0.131 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.735 -1.092 -0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.172 -1.600 -0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.138 0.183 -2.588 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.759 -1.437 -2.834 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.425 -1.768 -1.242 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.995 -0.563 -2.440 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.148 -2.229 -4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.926 -3.416 -2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.049 -3.381 -4.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.562 -2.886 -2.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.778 -1.736 -4.068 1.00 0.00 H new ATOM 1068 N ASN A 27 6.217 0.646 1.577 1.00 0.00 N ATOM 1069 CA ASN A 27 6.760 0.685 2.925 1.00 0.00 C ATOM 1070 C ASN A 27 6.924 2.141 3.362 1.00 0.00 C ATOM 1071 O ASN A 27 7.568 2.421 4.372 1.00 0.00 O ATOM 1072 CB ASN A 27 8.133 0.015 2.984 1.00 0.00 C ATOM 1073 CG ASN A 27 8.052 -1.445 2.533 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.134 -2.175 2.868 1.00 0.00 O ATOM 1075 ND2 ASN A 27 9.061 -1.828 1.755 1.00 0.00 N ATOM 0 H ASN A 27 6.915 0.687 0.835 1.00 0.00 H new ATOM 0 HA ASN A 27 6.071 0.154 3.582 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.833 0.557 2.349 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.522 0.064 4.001 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.098 -2.784 1.401 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.798 -1.166 1.512 1.00 0.00 H new ATOM 1082 N CYS A 28 6.333 3.032 2.579 1.00 0.00 N ATOM 1083 CA CYS A 28 6.406 4.452 2.873 1.00 0.00 C ATOM 1084 C CYS A 28 5.265 4.806 3.828 1.00 0.00 C ATOM 1085 O CYS A 28 4.120 4.412 3.607 1.00 0.00 O ATOM 1086 CB CYS A 28 6.364 5.297 1.597 1.00 0.00 C ATOM 1087 SG CYS A 28 6.677 7.054 1.999 1.00 0.00 S ATOM 0 H CYS A 28 5.801 2.797 1.741 1.00 0.00 H new ATOM 0 HA CYS A 28 7.360 4.677 3.350 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.111 4.939 0.889 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.392 5.193 1.114 1.00 0.00 H new ATOM 0 HG CYS A 28 7.931 7.213 2.304 1.00 0.00 H new ATOM 1092 N ARG A 29 5.615 5.543 4.872 1.00 0.00 N ATOM 1093 CA ARG A 29 4.635 5.953 5.863 1.00 0.00 C ATOM 1094 C ARG A 29 3.770 7.089 5.315 1.00 0.00 C ATOM 1095 O ARG A 29 2.629 7.266 5.739 1.00 0.00 O ATOM 1096 CB ARG A 29 5.316 6.416 7.153 1.00 0.00 C ATOM 1097 CG ARG A 29 5.098 5.406 8.281 1.00 0.00 C ATOM 1098 CD ARG A 29 5.144 6.092 9.647 1.00 0.00 C ATOM 1099 NE ARG A 29 3.993 7.011 9.791 1.00 0.00 N ATOM 1100 CZ ARG A 29 2.730 6.610 10.047 1.00 0.00 C ATOM 1101 NH1 ARG A 29 2.444 5.298 10.191 1.00 0.00 N ATOM 1102 NH2 ARG A 29 1.779 7.519 10.156 1.00 0.00 N ATOM 0 H ARG A 29 6.565 5.867 5.053 1.00 0.00 H new ATOM 0 HA ARG A 29 4.008 5.090 6.087 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.384 6.546 6.978 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.921 7.388 7.449 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.135 4.912 8.150 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.863 4.631 8.233 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.124 5.344 10.440 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.077 6.645 9.754 1.00 0.00 H new ATOM 0 HE ARG A 29 4.165 8.011 9.690 1.00 0.00 H new ATOM 0 HH11 ARG A 29 3.185 4.602 10.106 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.487 5.003 10.384 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.004 8.508 10.047 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.819 7.232 10.349 1.00 0.00 H new ATOM 1115 N ALA A 30 4.345 7.830 4.379 1.00 0.00 N ATOM 1116 CA ALA A 30 3.641 8.944 3.769 1.00 0.00 C ATOM 1117 C ALA A 30 2.440 8.414 2.982 1.00 0.00 C ATOM 1118 O ALA A 30 2.452 7.275 2.517 1.00 0.00 O ATOM 1119 CB ALA A 30 4.608 9.740 2.889 1.00 0.00 C ATOM 0 H ALA A 30 5.291 7.680 4.028 1.00 0.00 H new ATOM 0 HA ALA A 30 3.262 9.622 4.534 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.079 10.576 2.431 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.427 10.119 3.500 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.007 9.092 2.109 1.00 0.00 H new ATOM 1125 N PRO A 31 1.406 9.288 2.854 1.00 0.00 N ATOM 1126 CA PRO A 31 0.200 8.919 2.131 1.00 0.00 C ATOM 1127 C PRO A 31 0.441 8.929 0.621 1.00 0.00 C ATOM 1128 O PRO A 31 1.356 9.594 0.139 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.847 9.929 2.573 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.075 11.099 3.161 1.00 0.00 C ATOM 1131 CD PRO A 31 1.357 10.644 3.390 1.00 0.00 C ATOM 0 HA PRO A 31 -0.128 7.903 2.350 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.460 10.250 1.731 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.521 9.495 3.312 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.101 11.952 2.483 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.527 11.422 4.098 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.066 11.297 2.881 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.613 10.660 4.449 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.397 8.182 -0.085 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.286 8.098 -1.531 1.00 0.00 C ATOM 1141 C ARG A 32 -0.321 9.496 -2.150 1.00 0.00 C ATOM 1142 O ARG A 32 -1.374 10.128 -2.206 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.421 7.258 -2.121 1.00 0.00 C ATOM 1144 CG ARG A 32 -0.894 5.933 -2.673 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.999 4.822 -1.626 1.00 0.00 C ATOM 1146 NE ARG A 32 0.348 4.293 -1.312 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.684 3.731 -0.132 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.226 3.622 0.859 1.00 0.00 N ATOM 1149 NH2 ARG A 32 1.917 3.292 0.040 1.00 0.00 N ATOM 0 H ARG A 32 -1.155 7.630 0.318 1.00 0.00 H new ATOM 0 HA ARG A 32 0.665 7.619 -1.763 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.171 7.064 -1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.916 7.816 -2.916 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.460 5.654 -3.562 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.145 6.051 -2.981 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.467 5.208 -0.720 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.636 4.020 -1.998 1.00 0.00 H new ATOM 0 HE ARG A 32 1.067 4.357 -2.033 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.176 3.966 0.719 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.036 3.196 1.748 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.599 3.380 -0.713 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.187 2.865 0.926 1.00 0.00 H new ATOM 1162 N LYS A 33 0.845 9.939 -2.598 1.00 0.00 N ATOM 1163 CA LYS A 33 0.962 11.252 -3.210 1.00 0.00 C ATOM 1164 C LYS A 33 1.727 11.128 -4.529 1.00 0.00 C ATOM 1165 O LYS A 33 2.181 10.042 -4.888 1.00 0.00 O ATOM 1166 CB LYS A 33 1.584 12.247 -2.229 1.00 0.00 C ATOM 1167 CG LYS A 33 0.526 13.205 -1.677 1.00 0.00 C ATOM 1168 CD LYS A 33 1.015 13.882 -0.395 1.00 0.00 C ATOM 1169 CE LYS A 33 2.055 14.960 -0.705 1.00 0.00 C ATOM 1170 NZ LYS A 33 1.628 16.266 -0.152 1.00 0.00 N ATOM 0 H LYS A 33 1.717 9.412 -2.549 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.024 11.651 -3.449 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.055 11.707 -1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.369 12.815 -2.729 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.290 13.962 -2.425 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.395 12.658 -1.475 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.170 14.328 0.130 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.447 13.136 0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.019 14.677 -0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.192 15.042 -1.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.345 16.987 -0.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.719 16.542 -0.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.520 16.188 0.879 1.00 0.00 H new ATOM 1183 N LYS A 34 1.847 12.255 -5.215 1.00 0.00 N ATOM 1184 CA LYS A 34 2.550 12.287 -6.486 1.00 0.00 C ATOM 1185 C LYS A 34 3.294 13.618 -6.620 1.00 0.00 C ATOM 1186 O LYS A 34 3.151 14.314 -7.623 1.00 0.00 O ATOM 1187 CB LYS A 34 1.585 12.004 -7.639 1.00 0.00 C ATOM 1188 CG LYS A 34 2.169 10.965 -8.599 1.00 0.00 C ATOM 1189 CD LYS A 34 1.349 9.674 -8.575 1.00 0.00 C ATOM 1190 CE LYS A 34 0.608 9.469 -9.899 1.00 0.00 C ATOM 1191 NZ LYS A 34 0.318 8.034 -10.113 1.00 0.00 N ATOM 0 H LYS A 34 1.469 13.153 -4.914 1.00 0.00 H new ATOM 0 HA LYS A 34 3.300 11.497 -6.526 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.635 11.645 -7.243 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.377 12.928 -8.179 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.187 11.370 -9.611 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.201 10.749 -8.323 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.006 8.825 -8.387 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.632 9.710 -7.755 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.322 10.037 -9.894 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.211 9.851 -10.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.185 7.912 -11.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.210 7.500 -10.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.275 7.680 -9.336 1.00 0.00 H new ATOM 1204 N GLY A 35 4.072 13.930 -5.594 1.00 0.00 N ATOM 1205 CA GLY A 35 4.838 15.164 -5.584 1.00 0.00 C ATOM 1206 C GLY A 35 6.262 14.930 -6.094 1.00 0.00 C ATOM 1207 O GLY A 35 6.955 14.032 -5.619 1.00 0.00 O ATOM 0 H GLY A 35 4.188 13.349 -4.764 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.343 15.909 -6.207 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.872 15.567 -4.572 1.00 0.00 H new ATOM 1211 N CYS A 36 6.654 15.753 -7.055 1.00 0.00 N ATOM 1212 CA CYS A 36 7.982 15.647 -7.635 1.00 0.00 C ATOM 1213 C CYS A 36 9.010 15.853 -6.521 1.00 0.00 C ATOM 1214 O CYS A 36 9.033 16.902 -5.878 1.00 0.00 O ATOM 1215 CB CYS A 36 8.178 16.638 -8.784 1.00 0.00 C ATOM 1216 SG CYS A 36 9.933 16.655 -9.303 1.00 0.00 S ATOM 0 H CYS A 36 6.075 16.496 -7.447 1.00 0.00 H new ATOM 0 HA CYS A 36 8.114 14.657 -8.071 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.544 16.361 -9.626 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.873 17.636 -8.470 1.00 0.00 H new ATOM 0 HG CYS A 36 10.460 15.486 -9.090 1.00 0.00 H new ATOM 1221 N TRP A 37 9.837 14.836 -6.326 1.00 0.00 N ATOM 1222 CA TRP A 37 10.866 14.893 -5.301 1.00 0.00 C ATOM 1223 C TRP A 37 12.068 15.641 -5.880 1.00 0.00 C ATOM 1224 O TRP A 37 13.214 15.294 -5.596 1.00 0.00 O ATOM 1225 CB TRP A 37 11.217 13.492 -4.799 1.00 0.00 C ATOM 1226 CG TRP A 37 10.263 12.399 -5.285 1.00 0.00 C ATOM 1227 CD1 TRP A 37 8.998 12.178 -4.900 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.549 11.381 -6.267 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.451 11.096 -5.560 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.424 10.596 -6.417 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.721 11.132 -7.004 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.359 9.510 -7.298 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.640 10.043 -7.880 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.514 9.243 -8.043 1.00 0.00 C ATOM 0 H TRP A 37 9.815 13.968 -6.861 1.00 0.00 H new ATOM 0 HA TRP A 37 10.509 15.434 -4.425 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.229 13.245 -5.120 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.221 13.498 -3.709 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.473 12.772 -4.166 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.506 10.731 -5.441 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.612 11.733 -6.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.466 8.911 -7.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.513 9.808 -8.471 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.531 8.419 -8.741 1.00 0.00 H new ATOM 1245 N LYS A 38 11.768 16.651 -6.681 1.00 0.00 N ATOM 1246 CA LYS A 38 12.811 17.451 -7.302 1.00 0.00 C ATOM 1247 C LYS A 38 12.485 18.935 -7.122 1.00 0.00 C ATOM 1248 O LYS A 38 13.336 19.713 -6.693 1.00 0.00 O ATOM 1249 CB LYS A 38 13.006 17.036 -8.762 1.00 0.00 C ATOM 1250 CG LYS A 38 14.487 16.820 -9.077 1.00 0.00 C ATOM 1251 CD LYS A 38 15.270 18.129 -8.956 1.00 0.00 C ATOM 1252 CE LYS A 38 16.771 17.860 -8.831 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.329 17.419 -10.130 1.00 0.00 N ATOM 0 H LYS A 38 10.817 16.935 -6.915 1.00 0.00 H new ATOM 0 HA LYS A 38 13.769 17.274 -6.814 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.451 16.119 -8.961 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.599 17.804 -9.420 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.903 16.079 -8.395 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.593 16.420 -10.085 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.080 18.753 -9.830 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.923 18.686 -8.085 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.282 18.763 -8.497 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.948 17.096 -8.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.348 17.241 -10.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.854 16.545 -10.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.177 18.161 -10.843 1.00 0.00 H new ATOM 1266 N CYS A 39 11.252 19.283 -7.459 1.00 0.00 N ATOM 1267 CA CYS A 39 10.804 20.659 -7.340 1.00 0.00 C ATOM 1268 C CYS A 39 9.785 20.737 -6.202 1.00 0.00 C ATOM 1269 O CYS A 39 9.700 21.749 -5.508 1.00 0.00 O ATOM 1270 CB CYS A 39 10.228 21.183 -8.658 1.00 0.00 C ATOM 1271 SG CYS A 39 8.971 20.017 -9.299 1.00 0.00 S ATOM 0 H CYS A 39 10.549 18.635 -7.815 1.00 0.00 H new ATOM 0 HA CYS A 39 11.654 21.301 -7.110 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.780 22.165 -8.504 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.027 21.308 -9.389 1.00 0.00 H new ATOM 0 HG CYS A 39 9.462 18.813 -9.312 1.00 0.00 H new ATOM 1276 N GLY A 40 9.037 19.655 -6.045 1.00 0.00 N ATOM 1277 CA GLY A 40 8.028 19.587 -5.002 1.00 0.00 C ATOM 1278 C GLY A 40 6.639 19.899 -5.563 1.00 0.00 C ATOM 1279 O GLY A 40 5.723 20.232 -4.811 1.00 0.00 O ATOM 0 H GLY A 40 9.110 18.818 -6.623 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.029 18.593 -4.554 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.271 20.294 -4.209 1.00 0.00 H new ATOM 1283 N LYS A 41 6.526 19.781 -6.878 1.00 0.00 N ATOM 1284 CA LYS A 41 5.264 20.047 -7.548 1.00 0.00 C ATOM 1285 C LYS A 41 4.469 18.745 -7.664 1.00 0.00 C ATOM 1286 O LYS A 41 4.979 17.745 -8.170 1.00 0.00 O ATOM 1287 CB LYS A 41 5.506 20.742 -8.889 1.00 0.00 C ATOM 1288 CG LYS A 41 4.637 21.996 -9.020 1.00 0.00 C ATOM 1289 CD LYS A 41 5.404 23.243 -8.577 1.00 0.00 C ATOM 1290 CE LYS A 41 4.630 24.515 -8.927 1.00 0.00 C ATOM 1291 NZ LYS A 41 5.246 25.193 -10.089 1.00 0.00 N ATOM 0 H LYS A 41 7.288 19.505 -7.498 1.00 0.00 H new ATOM 0 HA LYS A 41 4.659 20.739 -6.962 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.558 21.013 -8.978 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.284 20.054 -9.705 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.313 22.112 -10.054 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.737 21.884 -8.415 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.579 23.204 -7.502 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.382 23.264 -9.059 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.593 24.266 -9.151 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.618 25.188 -8.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.708 26.055 -10.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.229 25.447 -9.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.235 24.554 -10.910 1.00 0.00 H new ATOM 1304 N GLU A 42 3.234 18.798 -7.190 1.00 0.00 N ATOM 1305 CA GLU A 42 2.363 17.635 -7.235 1.00 0.00 C ATOM 1306 C GLU A 42 1.639 17.566 -8.580 1.00 0.00 C ATOM 1307 O GLU A 42 0.926 18.497 -8.952 1.00 0.00 O ATOM 1308 CB GLU A 42 1.366 17.650 -6.074 1.00 0.00 C ATOM 1309 CG GLU A 42 0.381 18.813 -6.214 1.00 0.00 C ATOM 1310 CD GLU A 42 -0.510 18.928 -4.976 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -1.327 18.033 -4.714 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -0.330 19.993 -4.271 1.00 0.00 O ATOM 0 H GLU A 42 2.815 19.629 -6.772 1.00 0.00 H new ATOM 0 HA GLU A 42 2.978 16.741 -7.130 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.820 16.707 -6.046 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.903 17.735 -5.129 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.930 19.744 -6.359 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.238 18.666 -7.099 1.00 0.00 H new ATOM 1320 N GLY A 43 1.845 16.456 -9.272 1.00 0.00 N ATOM 1321 CA GLY A 43 1.220 16.254 -10.568 1.00 0.00 C ATOM 1322 C GLY A 43 2.200 15.616 -11.556 1.00 0.00 C ATOM 1323 O GLY A 43 1.858 14.653 -12.240 1.00 0.00 O ATOM 0 H GLY A 43 2.437 15.686 -8.960 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.343 15.616 -10.457 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.872 17.209 -10.961 1.00 0.00 H new ATOM 1327 N HIS A 44 3.397 16.179 -11.599 1.00 0.00 N ATOM 1328 CA HIS A 44 4.429 15.678 -12.492 1.00 0.00 C ATOM 1329 C HIS A 44 5.440 14.852 -11.694 1.00 0.00 C ATOM 1330 O HIS A 44 5.430 14.870 -10.464 1.00 0.00 O ATOM 1331 CB HIS A 44 5.080 16.823 -13.269 1.00 0.00 C ATOM 1332 CG HIS A 44 6.076 17.623 -12.464 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.785 18.866 -11.928 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.363 17.344 -12.108 1.00 0.00 C ATOM 1335 CE1 HIS A 44 6.855 19.305 -11.283 1.00 0.00 C ATOM 1336 NE2 HIS A 44 7.832 18.361 -11.396 1.00 0.00 N ATOM 0 H HIS A 44 3.677 16.978 -11.030 1.00 0.00 H new ATOM 0 HA HIS A 44 3.982 15.021 -13.238 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.582 16.414 -14.146 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.300 17.492 -13.631 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.908 16.447 -12.363 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.939 20.246 -10.759 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.769 18.426 -10.999 1.00 0.00 H new ATOM 1344 N GLN A 45 6.289 14.148 -12.427 1.00 0.00 N ATOM 1345 CA GLN A 45 7.306 13.316 -11.804 1.00 0.00 C ATOM 1346 C GLN A 45 8.703 13.826 -12.166 1.00 0.00 C ATOM 1347 O GLN A 45 8.868 14.555 -13.142 1.00 0.00 O ATOM 1348 CB GLN A 45 7.136 11.849 -12.205 1.00 0.00 C ATOM 1349 CG GLN A 45 7.461 11.645 -13.686 1.00 0.00 C ATOM 1350 CD GLN A 45 6.397 10.782 -14.367 1.00 0.00 C ATOM 1351 OE1 GLN A 45 5.266 11.191 -14.571 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.820 9.568 -14.705 1.00 0.00 N ATOM 0 H GLN A 45 6.294 14.136 -13.447 1.00 0.00 H new ATOM 0 HA GLN A 45 7.187 13.378 -10.722 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.789 11.224 -11.596 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.113 11.530 -12.006 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.524 12.612 -14.185 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.437 11.171 -13.786 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.780 9.289 -14.505 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.184 8.916 -15.164 1.00 0.00 H new ATOM 1361 N MET A 46 9.673 13.421 -11.358 1.00 0.00 N ATOM 1362 CA MET A 46 11.050 13.828 -11.580 1.00 0.00 C ATOM 1363 C MET A 46 11.480 13.544 -13.021 1.00 0.00 C ATOM 1364 O MET A 46 12.176 14.350 -13.635 1.00 0.00 O ATOM 1365 CB MET A 46 11.967 13.073 -10.615 1.00 0.00 C ATOM 1366 CG MET A 46 13.394 13.621 -10.675 1.00 0.00 C ATOM 1367 SD MET A 46 14.562 12.321 -10.310 1.00 0.00 S ATOM 1368 CE MET A 46 14.976 12.740 -8.625 1.00 0.00 C ATOM 0 H MET A 46 9.532 12.816 -10.549 1.00 0.00 H new ATOM 0 HA MET A 46 11.126 14.901 -11.403 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.582 13.160 -9.599 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.970 12.012 -10.865 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.593 14.033 -11.664 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.510 14.436 -9.961 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.573 11.940 -8.187 1.00 0.00 H new ATOM 0 HE2 MET A 46 15.547 13.668 -8.611 1.00 0.00 H new ATOM 0 HE3 MET A 46 14.061 12.868 -8.047 1.00 0.00 H new ATOM 1378 N LYS A 47 11.045 12.394 -13.518 1.00 0.00 N ATOM 1379 CA LYS A 47 11.376 11.994 -14.875 1.00 0.00 C ATOM 1380 C LYS A 47 10.911 13.077 -15.851 1.00 0.00 C ATOM 1381 O LYS A 47 11.590 13.366 -16.834 1.00 0.00 O ATOM 1382 CB LYS A 47 10.807 10.607 -15.178 1.00 0.00 C ATOM 1383 CG LYS A 47 11.591 9.925 -16.302 1.00 0.00 C ATOM 1384 CD LYS A 47 10.654 9.445 -17.411 1.00 0.00 C ATOM 1385 CE LYS A 47 9.952 8.146 -17.012 1.00 0.00 C ATOM 1386 NZ LYS A 47 9.958 7.187 -18.139 1.00 0.00 N ATOM 0 H LYS A 47 10.467 11.728 -13.005 1.00 0.00 H new ATOM 0 HA LYS A 47 12.456 11.903 -14.992 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.843 9.991 -14.279 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.758 10.695 -15.463 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.322 10.621 -16.714 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.148 9.079 -15.900 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.911 10.214 -17.622 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.221 9.289 -18.329 1.00 0.00 H new ATOM 0 HE2 LYS A 47 10.452 7.706 -16.149 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.926 8.358 -16.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.478 6.311 -17.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.461 7.604 -18.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.940 6.972 -18.407 1.00 0.00 H new ATOM 1399 N ASP A 48 9.755 13.648 -15.542 1.00 0.00 N ATOM 1400 CA ASP A 48 9.191 14.693 -16.380 1.00 0.00 C ATOM 1401 C ASP A 48 9.227 16.022 -15.623 1.00 0.00 C ATOM 1402 O ASP A 48 8.376 16.885 -15.834 1.00 0.00 O ATOM 1403 CB ASP A 48 7.732 14.389 -16.732 1.00 0.00 C ATOM 1404 CG ASP A 48 7.535 13.548 -17.995 1.00 0.00 C ATOM 1405 OD1 ASP A 48 8.350 13.595 -18.928 1.00 0.00 O ATOM 1406 OD2 ASP A 48 6.476 12.811 -17.997 1.00 0.00 O ATOM 0 H ASP A 48 9.195 13.407 -14.724 1.00 0.00 H new ATOM 0 HA ASP A 48 9.780 14.746 -17.296 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.272 13.869 -15.892 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.199 15.332 -16.854 1.00 0.00 H new ATOM 1412 N CYS A 49 10.220 16.145 -14.755 1.00 0.00 N ATOM 1413 CA CYS A 49 10.379 17.354 -13.965 1.00 0.00 C ATOM 1414 C CYS A 49 10.202 18.560 -14.892 1.00 0.00 C ATOM 1415 O CYS A 49 10.995 18.763 -15.810 1.00 0.00 O ATOM 1416 CB CYS A 49 11.727 17.384 -13.241 1.00 0.00 C ATOM 1417 SG CYS A 49 11.755 18.755 -12.029 1.00 0.00 S ATOM 0 H CYS A 49 10.923 15.427 -14.581 1.00 0.00 H new ATOM 0 HA CYS A 49 9.620 17.383 -13.183 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.898 16.435 -12.733 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.534 17.509 -13.963 1.00 0.00 H new ATOM 0 HG CYS A 49 11.147 18.385 -10.941 1.00 0.00 H new ATOM 1422 N THR A 50 9.156 19.327 -14.618 1.00 0.00 N ATOM 1423 CA THR A 50 8.865 20.506 -15.415 1.00 0.00 C ATOM 1424 C THR A 50 10.029 21.498 -15.346 1.00 0.00 C ATOM 1425 O THR A 50 10.082 22.451 -16.120 1.00 0.00 O ATOM 1426 CB THR A 50 7.539 21.090 -14.927 1.00 0.00 C ATOM 1427 OG1 THR A 50 7.736 21.279 -13.528 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.390 20.084 -15.007 1.00 0.00 C ATOM 0 H THR A 50 8.501 19.155 -13.856 1.00 0.00 H new ATOM 0 HA THR A 50 8.757 20.254 -16.470 1.00 0.00 H new ATOM 0 HB THR A 50 7.292 21.971 -15.519 1.00 0.00 H new ATOM 0 HG1 THR A 50 6.923 21.657 -13.131 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.472 20.550 -14.649 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.256 19.767 -16.041 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.622 19.217 -14.388 1.00 0.00 H new