USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=9 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 165:sc= -1.22 USER MOD Set 1.2: A 39 CYS SG : rot -54:sc= -3.6! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -8.75! C(o=-14!,f=-12!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0.00352 USER MOD Set 2.1: A 15 CYS SG : rot 166:sc= -0.601 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.723 K(o=-3.1,f=-10!) USER MOD Set 2.3: A 18 CYS SG : rot -63:sc= -2.21 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -1.12 K(o=-3.1,f=-11!) USER MOD Set 2.5: A 28 CYS SG : rot 81:sc= 0.121 USER MOD Single : A 5 ASN : amide:sc= -0.0122 X(o=-0.012,f=-0.0016) USER MOD Single : A 8 ASN : amide:sc= -14! C(o=-14!,f=-20!) USER MOD Single : A 9 GLN : amide:sc= -2.49 K(o=-2.5,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.48 K(o=-1.5,f=-0.087) 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= -1.07 K(o=-1.1,f=-0.17) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -20:sc= 0.906 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 6.868 -9.875 -3.536 1.00 0.00 N ATOM 714 CA ASN A 5 7.589 -9.011 -4.454 1.00 0.00 C ATOM 715 C ASN A 5 8.442 -8.024 -3.654 1.00 0.00 C ATOM 716 O ASN A 5 9.343 -7.390 -4.202 1.00 0.00 O ATOM 717 CB ASN A 5 6.624 -8.204 -5.324 1.00 0.00 C ATOM 718 CG ASN A 5 7.275 -7.820 -6.655 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.533 -8.650 -7.511 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.525 -6.521 -6.779 1.00 0.00 N ATOM 0 HA ASN A 5 8.210 -9.640 -5.092 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.723 -8.788 -5.511 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.316 -7.304 -4.793 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.959 -6.164 -7.630 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.283 -5.881 -6.023 1.00 0.00 H new ATOM 727 N PHE A 6 8.127 -7.924 -2.371 1.00 0.00 N ATOM 728 CA PHE A 6 8.854 -7.024 -1.490 1.00 0.00 C ATOM 729 C PHE A 6 10.346 -7.363 -1.470 1.00 0.00 C ATOM 730 O PHE A 6 11.159 -6.571 -0.996 1.00 0.00 O ATOM 731 CB PHE A 6 8.281 -7.216 -0.085 1.00 0.00 C ATOM 732 CG PHE A 6 9.100 -6.541 1.018 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.133 -7.206 1.601 1.00 0.00 C ATOM 734 CD2 PHE A 6 8.794 -5.277 1.416 1.00 0.00 C ATOM 735 CE1 PHE A 6 10.893 -6.580 2.624 1.00 0.00 C ATOM 736 CE2 PHE A 6 9.554 -4.651 2.440 1.00 0.00 C ATOM 737 CZ PHE A 6 10.588 -5.316 3.021 1.00 0.00 C ATOM 0 H PHE A 6 7.379 -8.451 -1.920 1.00 0.00 H new ATOM 0 HA PHE A 6 8.747 -5.996 -1.837 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.265 -6.823 -0.061 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.215 -8.283 0.127 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.375 -8.210 1.286 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.973 -4.749 0.953 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.714 -7.108 3.087 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.311 -3.648 2.757 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.167 -4.840 3.798 1.00 0.00 H new ATOM 747 N ARG A 7 10.660 -8.540 -1.990 1.00 0.00 N ATOM 748 CA ARG A 7 12.040 -8.993 -2.038 1.00 0.00 C ATOM 749 C ARG A 7 12.909 -7.971 -2.774 1.00 0.00 C ATOM 750 O ARG A 7 14.133 -7.988 -2.650 1.00 0.00 O ATOM 751 CB ARG A 7 12.151 -10.347 -2.742 1.00 0.00 C ATOM 752 CG ARG A 7 12.012 -10.190 -4.258 1.00 0.00 C ATOM 753 CD ARG A 7 10.918 -11.108 -4.806 1.00 0.00 C ATOM 754 NE ARG A 7 10.742 -10.875 -6.257 1.00 0.00 N ATOM 755 CZ ARG A 7 10.034 -11.685 -7.073 1.00 0.00 C ATOM 756 NH1 ARG A 7 9.428 -12.789 -6.586 1.00 0.00 N ATOM 757 NH2 ARG A 7 9.942 -11.380 -8.354 1.00 0.00 N ATOM 0 H ARG A 7 9.983 -9.194 -2.382 1.00 0.00 H new ATOM 0 HA ARG A 7 12.390 -9.100 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.112 -10.805 -2.507 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.378 -11.019 -2.370 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.777 -9.154 -4.500 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.962 -10.422 -4.740 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.182 -12.150 -4.626 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.980 -10.922 -4.283 1.00 0.00 H new ATOM 0 HE ARG A 7 11.183 -10.051 -6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.503 -13.017 -5.595 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.895 -13.395 -7.210 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.402 -10.543 -8.713 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.411 -11.981 -8.984 1.00 0.00 H new ATOM 770 N ASN A 8 12.242 -7.104 -3.522 1.00 0.00 N ATOM 771 CA ASN A 8 12.938 -6.076 -4.276 1.00 0.00 C ATOM 772 C ASN A 8 13.808 -5.252 -3.326 1.00 0.00 C ATOM 773 O ASN A 8 14.730 -4.564 -3.761 1.00 0.00 O ATOM 774 CB ASN A 8 11.949 -5.127 -4.957 1.00 0.00 C ATOM 775 CG ASN A 8 10.964 -4.543 -3.943 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.509 -5.209 -3.026 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.661 -3.266 -4.156 1.00 0.00 N ATOM 0 H ASN A 8 11.227 -7.093 -3.622 1.00 0.00 H new ATOM 0 HA ASN A 8 13.545 -6.569 -5.035 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.493 -4.320 -5.448 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.403 -5.662 -5.734 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.012 -2.785 -3.533 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.078 -2.767 -4.942 1.00 0.00 H new ATOM 784 N GLN A 9 13.482 -5.347 -2.045 1.00 0.00 N ATOM 785 CA GLN A 9 14.222 -4.619 -1.029 1.00 0.00 C ATOM 786 C GLN A 9 15.691 -5.047 -1.031 1.00 0.00 C ATOM 787 O GLN A 9 16.532 -4.396 -0.413 1.00 0.00 O ATOM 788 CB GLN A 9 13.596 -4.817 0.353 1.00 0.00 C ATOM 789 CG GLN A 9 12.155 -4.303 0.381 1.00 0.00 C ATOM 790 CD GLN A 9 12.062 -2.972 1.130 1.00 0.00 C ATOM 791 OE1 GLN A 9 11.714 -1.942 0.577 1.00 0.00 O ATOM 792 NE2 GLN A 9 12.394 -3.050 2.416 1.00 0.00 N ATOM 0 H GLN A 9 12.715 -5.917 -1.688 1.00 0.00 H new ATOM 0 HA GLN A 9 14.174 -3.556 -1.265 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.614 -5.875 0.616 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.188 -4.292 1.103 1.00 0.00 H new ATOM 0 HG2 GLN A 9 11.790 -4.177 -0.638 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.511 -5.040 0.861 1.00 0.00 H new ATOM 0 HE21 GLN A 9 12.677 -3.945 2.816 1.00 0.00 H new ATOM 0 HE22 GLN A 9 12.366 -2.215 3.002 1.00 0.00 H new ATOM 801 N ARG A 10 15.954 -6.139 -1.734 1.00 0.00 N ATOM 802 CA ARG A 10 17.307 -6.662 -1.826 1.00 0.00 C ATOM 803 C ARG A 10 18.188 -5.715 -2.644 1.00 0.00 C ATOM 804 O ARG A 10 19.400 -5.908 -2.730 1.00 0.00 O ATOM 805 CB ARG A 10 17.320 -8.047 -2.475 1.00 0.00 C ATOM 806 CG ARG A 10 16.866 -7.974 -3.934 1.00 0.00 C ATOM 807 CD ARG A 10 17.741 -8.857 -4.826 1.00 0.00 C ATOM 808 NE ARG A 10 18.518 -8.017 -5.763 1.00 0.00 N ATOM 809 CZ ARG A 10 19.736 -7.503 -5.488 1.00 0.00 C ATOM 810 NH1 ARG A 10 20.326 -7.740 -4.297 1.00 0.00 N ATOM 811 NH2 ARG A 10 20.342 -6.766 -6.400 1.00 0.00 N ATOM 0 H ARG A 10 15.253 -6.676 -2.245 1.00 0.00 H new ATOM 0 HA ARG A 10 17.699 -6.745 -0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.325 -8.467 -2.424 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.665 -8.719 -1.920 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.826 -8.291 -4.011 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.911 -6.942 -4.281 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.417 -9.452 -4.212 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.118 -9.556 -5.383 1.00 0.00 H new ATOM 0 HE ARG A 10 18.108 -7.813 -6.674 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.852 -8.311 -3.597 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.246 -7.348 -4.097 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.890 -6.592 -7.298 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.262 -6.371 -6.207 1.00 0.00 H new ATOM 824 N LYS A 11 17.544 -4.712 -3.224 1.00 0.00 N ATOM 825 CA LYS A 11 18.254 -3.736 -4.033 1.00 0.00 C ATOM 826 C LYS A 11 17.934 -2.329 -3.523 1.00 0.00 C ATOM 827 O LYS A 11 17.760 -1.403 -4.313 1.00 0.00 O ATOM 828 CB LYS A 11 17.939 -3.938 -5.516 1.00 0.00 C ATOM 829 CG LYS A 11 18.704 -2.934 -6.381 1.00 0.00 C ATOM 830 CD LYS A 11 18.814 -3.426 -7.826 1.00 0.00 C ATOM 831 CE LYS A 11 17.804 -2.710 -8.726 1.00 0.00 C ATOM 832 NZ LYS A 11 18.348 -1.412 -9.185 1.00 0.00 N ATOM 0 H LYS A 11 16.539 -4.555 -3.150 1.00 0.00 H new ATOM 0 HA LYS A 11 19.331 -3.874 -3.938 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.202 -4.953 -5.812 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.868 -3.825 -5.683 1.00 0.00 H new ATOM 0 HG2 LYS A 11 18.197 -1.969 -6.359 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.701 -2.779 -5.969 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.824 -3.253 -8.197 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.641 -4.502 -7.862 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.566 -3.336 -9.586 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.873 -2.549 -8.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 17.650 -0.939 -9.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.552 -0.811 -8.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 19.224 -1.573 -9.722 1.00 0.00 H new ATOM 845 N THR A 12 17.866 -2.214 -2.205 1.00 0.00 N ATOM 846 CA THR A 12 17.570 -0.935 -1.580 1.00 0.00 C ATOM 847 C THR A 12 16.581 -0.140 -2.435 1.00 0.00 C ATOM 848 O THR A 12 16.801 1.037 -2.712 1.00 0.00 O ATOM 849 CB THR A 12 18.894 -0.205 -1.346 1.00 0.00 C ATOM 850 OG1 THR A 12 18.585 0.764 -0.349 1.00 0.00 O ATOM 851 CG2 THR A 12 19.325 0.627 -2.555 1.00 0.00 C ATOM 0 H THR A 12 18.011 -2.985 -1.553 1.00 0.00 H new ATOM 0 HA THR A 12 17.082 -1.070 -0.615 1.00 0.00 H new ATOM 0 HB THR A 12 19.672 -0.931 -1.110 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.389 1.282 -0.136 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.270 1.124 -2.336 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.450 -0.025 -3.420 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.563 1.376 -2.772 1.00 0.00 H new ATOM 859 N VAL A 13 15.511 -0.816 -2.827 1.00 0.00 N ATOM 860 CA VAL A 13 14.487 -0.188 -3.645 1.00 0.00 C ATOM 861 C VAL A 13 14.304 1.264 -3.197 1.00 0.00 C ATOM 862 O VAL A 13 14.583 1.603 -2.048 1.00 0.00 O ATOM 863 CB VAL A 13 13.193 -1.002 -3.579 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.331 -2.314 -4.354 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.782 -1.263 -2.129 1.00 0.00 C ATOM 0 H VAL A 13 15.331 -1.792 -2.593 1.00 0.00 H new ATOM 0 HA VAL A 13 14.791 -0.170 -4.692 1.00 0.00 H new ATOM 0 HB VAL A 13 12.404 -0.415 -4.050 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.398 -2.874 -4.291 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.555 -2.098 -5.399 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.139 -2.907 -3.925 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.859 -1.843 -2.111 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.570 -1.819 -1.622 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.623 -0.313 -1.619 1.00 0.00 H new ATOM 875 N LYS A 14 13.836 2.081 -4.128 1.00 0.00 N ATOM 876 CA LYS A 14 13.611 3.488 -3.844 1.00 0.00 C ATOM 877 C LYS A 14 12.110 3.743 -3.700 1.00 0.00 C ATOM 878 O LYS A 14 11.317 3.286 -4.523 1.00 0.00 O ATOM 879 CB LYS A 14 14.285 4.363 -4.904 1.00 0.00 C ATOM 880 CG LYS A 14 13.413 4.473 -6.158 1.00 0.00 C ATOM 881 CD LYS A 14 14.272 4.474 -7.424 1.00 0.00 C ATOM 882 CE LYS A 14 14.231 5.839 -8.113 1.00 0.00 C ATOM 883 NZ LYS A 14 15.353 6.686 -7.651 1.00 0.00 N ATOM 0 H LYS A 14 13.606 1.796 -5.080 1.00 0.00 H new ATOM 0 HA LYS A 14 14.073 3.763 -2.896 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.470 5.357 -4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.255 3.941 -5.167 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.711 3.640 -6.191 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.821 5.387 -6.115 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.301 4.222 -7.169 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.916 3.705 -8.110 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.286 5.709 -9.194 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.283 6.333 -7.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.311 7.609 -8.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.283 6.824 -6.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.255 6.221 -7.877 1.00 0.00 H new ATOM 896 N CYS A 15 11.763 4.470 -2.649 1.00 0.00 N ATOM 897 CA CYS A 15 10.370 4.790 -2.386 1.00 0.00 C ATOM 898 C CYS A 15 9.879 5.735 -3.485 1.00 0.00 C ATOM 899 O CYS A 15 10.320 6.882 -3.565 1.00 0.00 O ATOM 900 CB CYS A 15 10.180 5.389 -0.991 1.00 0.00 C ATOM 901 SG CYS A 15 8.400 5.665 -0.666 1.00 0.00 S ATOM 0 H CYS A 15 12.423 4.847 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 15 9.775 3.877 -2.401 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.596 4.719 -0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.723 6.331 -0.914 1.00 0.00 H new ATOM 0 HG CYS A 15 8.219 5.881 0.603 1.00 0.00 H new ATOM 906 N PHE A 16 8.974 5.221 -4.303 1.00 0.00 N ATOM 907 CA PHE A 16 8.418 6.005 -5.394 1.00 0.00 C ATOM 908 C PHE A 16 7.405 7.027 -4.873 1.00 0.00 C ATOM 909 O PHE A 16 6.772 7.733 -5.657 1.00 0.00 O ATOM 910 CB PHE A 16 7.704 5.027 -6.328 1.00 0.00 C ATOM 911 CG PHE A 16 8.582 4.497 -7.463 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.428 5.337 -8.119 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.518 3.186 -7.817 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.243 4.845 -9.172 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.333 2.694 -8.871 1.00 0.00 C ATOM 916 CZ PHE A 16 10.178 3.533 -9.526 1.00 0.00 C ATOM 0 H PHE A 16 8.611 4.270 -4.233 1.00 0.00 H new ATOM 0 HA PHE A 16 9.213 6.549 -5.905 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.337 4.184 -5.743 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.832 5.521 -6.757 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.479 6.379 -7.838 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.847 2.518 -7.297 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.915 5.512 -9.692 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.281 1.653 -9.152 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.798 3.158 -10.327 1.00 0.00 H new ATOM 926 N ASN A 17 7.284 7.074 -3.554 1.00 0.00 N ATOM 927 CA ASN A 17 6.360 7.998 -2.921 1.00 0.00 C ATOM 928 C ASN A 17 7.118 9.253 -2.483 1.00 0.00 C ATOM 929 O ASN A 17 6.878 10.340 -3.005 1.00 0.00 O ATOM 930 CB ASN A 17 5.722 7.373 -1.678 1.00 0.00 C ATOM 931 CG ASN A 17 4.370 8.022 -1.370 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.715 8.587 -2.228 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.993 7.907 -0.099 1.00 0.00 N ATOM 0 H ASN A 17 7.811 6.487 -2.907 1.00 0.00 H new ATOM 0 HA ASN A 17 5.581 8.243 -3.643 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.589 6.302 -1.833 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.389 7.491 -0.824 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.106 8.306 0.208 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.591 7.420 0.568 1.00 0.00 H new ATOM 940 N CYS A 18 8.018 9.059 -1.532 1.00 0.00 N ATOM 941 CA CYS A 18 8.814 10.162 -1.019 1.00 0.00 C ATOM 942 C CYS A 18 10.017 10.357 -1.943 1.00 0.00 C ATOM 943 O CYS A 18 10.396 11.488 -2.245 1.00 0.00 O ATOM 944 CB CYS A 18 9.241 9.924 0.431 1.00 0.00 C ATOM 945 SG CYS A 18 10.211 8.377 0.553 1.00 0.00 S ATOM 0 H CYS A 18 8.215 8.155 -1.102 1.00 0.00 H new ATOM 0 HA CYS A 18 8.215 11.072 -1.008 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.837 10.765 0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.362 9.863 1.072 1.00 0.00 H new ATOM 0 HG CYS A 18 9.465 7.369 0.212 1.00 0.00 H new ATOM 950 N GLY A 19 10.584 9.238 -2.368 1.00 0.00 N ATOM 951 CA GLY A 19 11.736 9.272 -3.253 1.00 0.00 C ATOM 952 C GLY A 19 13.021 8.934 -2.493 1.00 0.00 C ATOM 953 O GLY A 19 14.101 9.394 -2.858 1.00 0.00 O ATOM 0 H GLY A 19 10.267 8.302 -2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.594 8.563 -4.068 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.825 10.261 -3.703 1.00 0.00 H new ATOM 957 N LYS A 20 12.860 8.133 -1.450 1.00 0.00 N ATOM 958 CA LYS A 20 13.993 7.728 -0.635 1.00 0.00 C ATOM 959 C LYS A 20 14.458 6.338 -1.070 1.00 0.00 C ATOM 960 O LYS A 20 13.995 5.813 -2.082 1.00 0.00 O ATOM 961 CB LYS A 20 13.647 7.824 0.852 1.00 0.00 C ATOM 962 CG LYS A 20 14.806 8.424 1.649 1.00 0.00 C ATOM 963 CD LYS A 20 14.639 8.156 3.146 1.00 0.00 C ATOM 964 CE LYS A 20 15.989 7.864 3.804 1.00 0.00 C ATOM 965 NZ LYS A 20 16.702 9.125 4.106 1.00 0.00 N ATOM 0 H LYS A 20 11.962 7.753 -1.150 1.00 0.00 H new ATOM 0 HA LYS A 20 14.832 8.407 -0.787 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.756 8.438 0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.411 6.833 1.238 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.748 7.999 1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.856 9.498 1.472 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.176 9.019 3.624 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.967 7.311 3.295 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.837 7.296 4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.596 7.245 3.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.616 8.909 4.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.863 9.652 3.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.128 9.702 4.754 1.00 0.00 H new ATOM 978 N GLU A 21 15.368 5.779 -0.285 1.00 0.00 N ATOM 979 CA GLU A 21 15.900 4.459 -0.576 1.00 0.00 C ATOM 980 C GLU A 21 15.950 3.614 0.698 1.00 0.00 C ATOM 981 O GLU A 21 16.496 4.045 1.713 1.00 0.00 O ATOM 982 CB GLU A 21 17.282 4.556 -1.225 1.00 0.00 C ATOM 983 CG GLU A 21 17.208 4.254 -2.723 1.00 0.00 C ATOM 984 CD GLU A 21 18.361 4.923 -3.475 1.00 0.00 C ATOM 985 OE1 GLU A 21 18.871 5.963 -3.030 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.725 4.324 -4.557 1.00 0.00 O ATOM 0 H GLU A 21 15.750 6.217 0.553 1.00 0.00 H new ATOM 0 HA GLU A 21 15.235 3.969 -1.287 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.690 5.555 -1.072 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.964 3.856 -0.743 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.242 3.176 -2.882 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.256 4.605 -3.122 1.00 0.00 H new ATOM 994 N GLY A 22 15.373 2.426 0.604 1.00 0.00 N ATOM 995 CA GLY A 22 15.344 1.515 1.737 1.00 0.00 C ATOM 996 C GLY A 22 13.906 1.132 2.096 1.00 0.00 C ATOM 997 O GLY A 22 13.663 0.545 3.149 1.00 0.00 O ATOM 0 H GLY A 22 14.921 2.072 -0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.915 0.617 1.501 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.825 1.982 2.596 1.00 0.00 H new ATOM 1001 N HIS A 23 12.994 1.479 1.200 1.00 0.00 N ATOM 1002 CA HIS A 23 11.588 1.179 1.410 1.00 0.00 C ATOM 1003 C HIS A 23 10.792 1.551 0.158 1.00 0.00 C ATOM 1004 O HIS A 23 11.236 2.371 -0.644 1.00 0.00 O ATOM 1005 CB HIS A 23 11.067 1.870 2.671 1.00 0.00 C ATOM 1006 CG HIS A 23 10.693 3.318 2.468 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.602 4.353 2.603 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.501 3.894 2.137 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.974 5.496 2.363 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.672 5.208 2.074 1.00 0.00 N ATOM 0 H HIS A 23 13.201 1.965 0.327 1.00 0.00 H new ATOM 0 HA HIS A 23 11.461 0.109 1.574 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.195 1.328 3.036 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.829 1.808 3.448 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.588 4.253 2.846 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.575 3.369 1.957 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.415 6.481 2.391 1.00 0.00 H new ATOM 1018 N ILE A 24 9.629 0.929 0.029 1.00 0.00 N ATOM 1019 CA ILE A 24 8.766 1.185 -1.112 1.00 0.00 C ATOM 1020 C ILE A 24 7.515 1.931 -0.643 1.00 0.00 C ATOM 1021 O ILE A 24 7.172 1.895 0.538 1.00 0.00 O ATOM 1022 CB ILE A 24 8.462 -0.117 -1.856 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.426 -0.952 -1.101 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.745 -0.905 -2.128 1.00 0.00 C ATOM 1025 CD1 ILE A 24 6.964 -2.144 -1.940 1.00 0.00 C ATOM 0 H ILE A 24 9.264 0.249 0.696 1.00 0.00 H new ATOM 0 HA ILE A 24 9.270 1.828 -1.834 1.00 0.00 H new ATOM 0 HB ILE A 24 8.028 0.136 -2.823 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.854 -1.307 -0.163 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.569 -0.329 -0.845 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.501 -1.826 -2.658 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.419 -0.303 -2.738 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.230 -1.148 -1.183 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.228 -2.720 -1.379 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.515 -1.785 -2.866 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.819 -2.778 -2.174 1.00 0.00 H new ATOM 1037 N ALA A 25 6.868 2.590 -1.592 1.00 0.00 N ATOM 1038 CA ALA A 25 5.662 3.344 -1.292 1.00 0.00 C ATOM 1039 C ALA A 25 4.699 2.461 -0.496 1.00 0.00 C ATOM 1040 O ALA A 25 4.000 2.943 0.393 1.00 0.00 O ATOM 1041 CB ALA A 25 5.042 3.857 -2.593 1.00 0.00 C ATOM 0 H ALA A 25 7.156 2.618 -2.570 1.00 0.00 H new ATOM 0 HA ALA A 25 5.897 4.214 -0.678 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.138 4.422 -2.367 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.755 4.503 -3.106 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.791 3.012 -3.234 1.00 0.00 H new ATOM 1047 N LYS A 26 4.694 1.182 -0.844 1.00 0.00 N ATOM 1048 CA LYS A 26 3.827 0.227 -0.173 1.00 0.00 C ATOM 1049 C LYS A 26 4.156 0.210 1.321 1.00 0.00 C ATOM 1050 O LYS A 26 3.254 0.220 2.157 1.00 0.00 O ATOM 1051 CB LYS A 26 3.926 -1.146 -0.841 1.00 0.00 C ATOM 1052 CG LYS A 26 3.668 -1.044 -2.346 1.00 0.00 C ATOM 1053 CD LYS A 26 2.202 -1.337 -2.672 1.00 0.00 C ATOM 1054 CE LYS A 26 2.073 -2.585 -3.547 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.650 -2.874 -3.831 1.00 0.00 N ATOM 0 H LYS A 26 5.276 0.785 -1.581 1.00 0.00 H new ATOM 0 HA LYS A 26 2.783 0.527 -0.266 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.915 -1.569 -0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.204 -1.827 -0.390 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.930 -0.046 -2.697 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.310 -1.747 -2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.641 -1.477 -1.748 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.762 -0.482 -3.185 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.614 -2.438 -4.482 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.530 -3.437 -3.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.580 -3.724 -4.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.143 -3.035 -2.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.225 -2.067 -4.330 1.00 0.00 H new ATOM 1068 N ASN A 27 5.449 0.184 1.609 1.00 0.00 N ATOM 1069 CA ASN A 27 5.907 0.165 2.988 1.00 0.00 C ATOM 1070 C ASN A 27 6.164 1.599 3.455 1.00 0.00 C ATOM 1071 O ASN A 27 6.660 1.816 4.559 1.00 0.00 O ATOM 1072 CB ASN A 27 7.214 -0.618 3.124 1.00 0.00 C ATOM 1073 CG ASN A 27 6.969 -2.122 2.984 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.200 -2.902 3.892 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.491 -2.483 1.796 1.00 0.00 N ATOM 0 H ASN A 27 6.193 0.176 0.912 1.00 0.00 H new ATOM 0 HA ASN A 27 5.136 -0.313 3.593 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.920 -0.289 2.362 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.669 -0.408 4.092 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.295 -3.465 1.602 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.320 -1.778 1.079 1.00 0.00 H new ATOM 1082 N CYS A 28 5.814 2.540 2.591 1.00 0.00 N ATOM 1083 CA CYS A 28 6.001 3.948 2.901 1.00 0.00 C ATOM 1084 C CYS A 28 4.852 4.397 3.805 1.00 0.00 C ATOM 1085 O CYS A 28 3.694 4.068 3.553 1.00 0.00 O ATOM 1086 CB CYS A 28 6.096 4.799 1.634 1.00 0.00 C ATOM 1087 SG CYS A 28 6.454 6.539 2.074 1.00 0.00 S ATOM 0 H CYS A 28 5.402 2.356 1.676 1.00 0.00 H new ATOM 0 HA CYS A 28 6.948 4.085 3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.880 4.411 0.983 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.161 4.741 1.076 1.00 0.00 H new ATOM 0 HG CYS A 28 7.727 6.677 2.297 1.00 0.00 H new ATOM 1092 N ARG A 29 5.212 5.143 4.841 1.00 0.00 N ATOM 1093 CA ARG A 29 4.225 5.640 5.783 1.00 0.00 C ATOM 1094 C ARG A 29 3.429 6.789 5.161 1.00 0.00 C ATOM 1095 O ARG A 29 2.258 6.985 5.486 1.00 0.00 O ATOM 1096 CB ARG A 29 4.891 6.129 7.072 1.00 0.00 C ATOM 1097 CG ARG A 29 5.908 7.234 6.776 1.00 0.00 C ATOM 1098 CD ARG A 29 5.474 8.560 7.403 1.00 0.00 C ATOM 1099 NE ARG A 29 6.665 9.344 7.803 1.00 0.00 N ATOM 1100 CZ ARG A 29 7.305 9.199 8.982 1.00 0.00 C ATOM 1101 NH1 ARG A 29 6.876 8.297 9.889 1.00 0.00 N ATOM 1102 NH2 ARG A 29 8.359 9.953 9.235 1.00 0.00 N ATOM 0 H ARG A 29 6.173 5.414 5.047 1.00 0.00 H new ATOM 0 HA ARG A 29 3.553 4.817 6.024 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.132 6.502 7.759 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.388 5.295 7.568 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.885 6.947 7.164 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.016 7.355 5.698 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.875 9.129 6.692 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.843 8.372 8.272 1.00 0.00 H new ATOM 0 HE ARG A 29 7.024 10.037 7.146 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.061 7.718 9.686 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.366 8.194 10.778 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.678 10.632 8.544 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.854 9.856 10.121 1.00 0.00 H new ATOM 1115 N ALA A 30 4.094 7.518 4.279 1.00 0.00 N ATOM 1116 CA ALA A 30 3.463 8.642 3.607 1.00 0.00 C ATOM 1117 C ALA A 30 2.325 8.128 2.723 1.00 0.00 C ATOM 1118 O ALA A 30 2.381 7.006 2.222 1.00 0.00 O ATOM 1119 CB ALA A 30 4.515 9.419 2.813 1.00 0.00 C ATOM 0 H ALA A 30 5.065 7.353 4.013 1.00 0.00 H new ATOM 0 HA ALA A 30 3.031 9.330 4.333 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.042 10.262 2.309 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.284 9.788 3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.970 8.762 2.072 1.00 0.00 H new ATOM 1125 N PRO A 31 1.294 8.997 2.551 1.00 0.00 N ATOM 1126 CA PRO A 31 0.144 8.644 1.735 1.00 0.00 C ATOM 1127 C PRO A 31 0.490 8.706 0.246 1.00 0.00 C ATOM 1128 O PRO A 31 1.435 9.387 -0.148 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.941 9.630 2.135 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.224 10.785 2.815 1.00 0.00 C ATOM 1131 CD PRO A 31 1.193 10.335 3.128 1.00 0.00 C ATOM 0 HA PRO A 31 -0.189 7.619 1.898 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.497 9.974 1.263 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.661 9.166 2.809 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.212 11.661 2.167 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.744 11.072 3.729 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.928 11.011 2.692 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.374 10.317 4.203 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.295 7.985 -0.542 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.085 7.950 -1.979 1.00 0.00 C ATOM 1141 C ARG A 32 -0.115 9.368 -2.554 1.00 0.00 C ATOM 1142 O ARG A 32 -1.186 9.945 -2.734 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.154 7.103 -2.672 1.00 0.00 C ATOM 1144 CG ARG A 32 -0.653 5.677 -2.913 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.882 4.799 -1.681 1.00 0.00 C ATOM 1146 NE ARG A 32 0.310 3.959 -1.430 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.512 3.250 -0.300 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.400 3.274 0.696 1.00 0.00 N ATOM 1149 NH2 ARG A 32 1.613 2.533 -0.182 1.00 0.00 N ATOM 0 H ARG A 32 -1.078 7.420 -0.212 1.00 0.00 H new ATOM 0 HA ARG A 32 0.891 7.501 -2.161 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.056 7.077 -2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.427 7.562 -3.622 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.169 5.247 -3.771 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.409 5.697 -3.157 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.086 5.424 -0.812 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.757 4.167 -1.832 1.00 0.00 H new ATOM 0 HE ARG A 32 1.024 3.913 -2.157 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.249 3.831 0.597 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.240 2.735 1.547 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.297 2.520 -0.939 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.781 1.991 0.666 1.00 0.00 H new ATOM 1162 N LYS A 33 1.074 9.886 -2.827 1.00 0.00 N ATOM 1163 CA LYS A 33 1.196 11.224 -3.379 1.00 0.00 C ATOM 1164 C LYS A 33 1.944 11.155 -4.712 1.00 0.00 C ATOM 1165 O LYS A 33 2.298 10.071 -5.173 1.00 0.00 O ATOM 1166 CB LYS A 33 1.842 12.167 -2.360 1.00 0.00 C ATOM 1167 CG LYS A 33 0.779 12.943 -1.580 1.00 0.00 C ATOM 1168 CD LYS A 33 0.485 14.289 -2.245 1.00 0.00 C ATOM 1169 CE LYS A 33 -0.949 14.739 -1.963 1.00 0.00 C ATOM 1170 NZ LYS A 33 -1.197 16.078 -2.543 1.00 0.00 N ATOM 0 H LYS A 33 1.960 9.404 -2.676 1.00 0.00 H new ATOM 0 HA LYS A 33 0.211 11.642 -3.587 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.459 11.593 -1.668 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.503 12.865 -2.873 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.137 12.354 -1.522 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.119 13.105 -0.557 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.184 15.040 -1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.640 14.208 -3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.651 14.019 -2.383 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.123 14.764 -0.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.175 16.368 -2.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.539 16.765 -2.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.051 16.043 -3.572 1.00 0.00 H new ATOM 1183 N LYS A 34 2.162 12.327 -5.293 1.00 0.00 N ATOM 1184 CA LYS A 34 2.861 12.412 -6.564 1.00 0.00 C ATOM 1185 C LYS A 34 3.778 13.637 -6.555 1.00 0.00 C ATOM 1186 O LYS A 34 3.756 14.439 -7.488 1.00 0.00 O ATOM 1187 CB LYS A 34 1.864 12.398 -7.725 1.00 0.00 C ATOM 1188 CG LYS A 34 0.981 13.647 -7.706 1.00 0.00 C ATOM 1189 CD LYS A 34 -0.261 13.455 -8.577 1.00 0.00 C ATOM 1190 CE LYS A 34 -1.540 13.627 -7.756 1.00 0.00 C ATOM 1191 NZ LYS A 34 -2.219 14.891 -8.114 1.00 0.00 N ATOM 0 H LYS A 34 1.867 13.224 -4.907 1.00 0.00 H new ATOM 0 HA LYS A 34 3.497 11.539 -6.709 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.403 12.344 -8.671 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.240 11.506 -7.662 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.680 13.868 -6.682 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.551 14.505 -8.063 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.250 14.175 -9.395 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.244 12.462 -9.026 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.209 12.785 -7.933 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.300 13.625 -6.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.085 14.992 -7.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.584 15.692 -7.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.465 14.879 -9.124 1.00 0.00 H new ATOM 1204 N GLY A 35 4.561 13.743 -5.492 1.00 0.00 N ATOM 1205 CA GLY A 35 5.483 14.856 -5.350 1.00 0.00 C ATOM 1206 C GLY A 35 6.861 14.503 -5.915 1.00 0.00 C ATOM 1207 O GLY A 35 7.498 13.555 -5.458 1.00 0.00 O ATOM 0 H GLY A 35 4.576 13.076 -4.721 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.087 15.729 -5.868 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.575 15.124 -4.298 1.00 0.00 H new ATOM 1211 N CYS A 36 7.278 15.284 -6.901 1.00 0.00 N ATOM 1212 CA CYS A 36 8.569 15.065 -7.533 1.00 0.00 C ATOM 1213 C CYS A 36 9.656 15.200 -6.465 1.00 0.00 C ATOM 1214 O CYS A 36 9.832 16.270 -5.885 1.00 0.00 O ATOM 1215 CB CYS A 36 8.795 16.025 -8.703 1.00 0.00 C ATOM 1216 SG CYS A 36 10.540 15.947 -9.247 1.00 0.00 S ATOM 0 H CYS A 36 6.746 16.068 -7.278 1.00 0.00 H new ATOM 0 HA CYS A 36 8.603 14.062 -7.959 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.135 15.765 -9.531 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.544 17.042 -8.403 1.00 0.00 H new ATOM 0 HG CYS A 36 10.655 16.504 -10.416 1.00 0.00 H new ATOM 1221 N TRP A 37 10.358 14.098 -6.238 1.00 0.00 N ATOM 1222 CA TRP A 37 11.423 14.081 -5.250 1.00 0.00 C ATOM 1223 C TRP A 37 12.687 14.634 -5.909 1.00 0.00 C ATOM 1224 O TRP A 37 13.785 14.132 -5.673 1.00 0.00 O ATOM 1225 CB TRP A 37 11.614 12.675 -4.676 1.00 0.00 C ATOM 1226 CG TRP A 37 10.594 11.653 -5.180 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.320 11.498 -4.793 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.815 10.642 -6.187 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.707 10.466 -5.474 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.644 9.929 -6.348 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.966 10.341 -6.935 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.512 8.869 -7.252 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.817 9.279 -7.836 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.646 8.551 -8.010 1.00 0.00 C ATOM 0 H TRP A 37 10.210 13.212 -6.721 1.00 0.00 H new ATOM 0 HA TRP A 37 11.170 14.712 -4.398 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.616 12.325 -4.924 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.555 12.726 -3.589 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.834 12.104 -4.043 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.743 10.155 -5.357 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.892 10.885 -6.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.585 8.325 -7.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.672 9.007 -8.437 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.611 7.744 -8.727 1.00 0.00 H new ATOM 1245 N LYS A 38 12.491 15.662 -6.721 1.00 0.00 N ATOM 1246 CA LYS A 38 13.603 16.290 -7.416 1.00 0.00 C ATOM 1247 C LYS A 38 13.512 17.808 -7.247 1.00 0.00 C ATOM 1248 O LYS A 38 14.495 18.457 -6.895 1.00 0.00 O ATOM 1249 CB LYS A 38 13.648 15.835 -8.875 1.00 0.00 C ATOM 1250 CG LYS A 38 15.063 15.410 -9.273 1.00 0.00 C ATOM 1251 CD LYS A 38 16.062 16.548 -9.048 1.00 0.00 C ATOM 1252 CE LYS A 38 17.361 16.023 -8.434 1.00 0.00 C ATOM 1253 NZ LYS A 38 18.394 15.848 -9.480 1.00 0.00 N ATOM 0 H LYS A 38 11.579 16.076 -6.914 1.00 0.00 H new ATOM 0 HA LYS A 38 14.551 15.977 -6.980 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.960 15.003 -9.022 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.312 16.645 -9.523 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.362 14.539 -8.691 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.076 15.112 -10.321 1.00 0.00 H new ATOM 0 HD2 LYS A 38 16.277 17.041 -9.996 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.622 17.298 -8.391 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.718 16.718 -7.674 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.176 15.072 -7.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 19.270 15.491 -9.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 18.057 15.168 -10.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 18.582 16.762 -9.938 1.00 0.00 H new ATOM 1266 N CYS A 39 12.322 18.330 -7.507 1.00 0.00 N ATOM 1267 CA CYS A 39 12.090 19.760 -7.389 1.00 0.00 C ATOM 1268 C CYS A 39 11.207 20.003 -6.163 1.00 0.00 C ATOM 1269 O CYS A 39 11.339 21.026 -5.493 1.00 0.00 O ATOM 1270 CB CYS A 39 11.472 20.339 -8.663 1.00 0.00 C ATOM 1271 SG CYS A 39 9.956 19.413 -9.100 1.00 0.00 S ATOM 0 H CYS A 39 11.508 17.789 -7.799 1.00 0.00 H new ATOM 0 HA CYS A 39 13.041 20.277 -7.258 1.00 0.00 H new ATOM 0 HB2 CYS A 39 11.235 21.393 -8.516 1.00 0.00 H new ATOM 0 HB3 CYS A 39 12.189 20.285 -9.482 1.00 0.00 H new ATOM 0 HG CYS A 39 10.231 18.145 -9.184 1.00 0.00 H new ATOM 1276 N GLY A 40 10.327 19.046 -5.908 1.00 0.00 N ATOM 1277 CA GLY A 40 9.423 19.144 -4.776 1.00 0.00 C ATOM 1278 C GLY A 40 8.057 19.682 -5.208 1.00 0.00 C ATOM 1279 O GLY A 40 7.333 20.266 -4.404 1.00 0.00 O ATOM 0 H GLY A 40 10.221 18.199 -6.466 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.302 18.163 -4.317 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.853 19.800 -4.019 1.00 0.00 H new ATOM 1283 N LYS A 41 7.749 19.469 -6.479 1.00 0.00 N ATOM 1284 CA LYS A 41 6.484 19.926 -7.028 1.00 0.00 C ATOM 1285 C LYS A 41 5.487 18.765 -7.038 1.00 0.00 C ATOM 1286 O LYS A 41 5.792 17.684 -7.541 1.00 0.00 O ATOM 1287 CB LYS A 41 6.696 20.564 -8.402 1.00 0.00 C ATOM 1288 CG LYS A 41 5.991 21.920 -8.492 1.00 0.00 C ATOM 1289 CD LYS A 41 6.895 23.043 -7.977 1.00 0.00 C ATOM 1290 CE LYS A 41 6.178 24.393 -8.034 1.00 0.00 C ATOM 1291 NZ LYS A 41 5.937 24.908 -6.668 1.00 0.00 N ATOM 0 H LYS A 41 8.353 18.986 -7.144 1.00 0.00 H new ATOM 0 HA LYS A 41 6.057 20.708 -6.400 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.763 20.692 -8.587 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.315 19.900 -9.178 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.710 22.120 -9.526 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.070 21.894 -7.910 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.197 22.830 -6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.805 23.085 -8.575 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.778 25.107 -8.598 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.230 24.286 -8.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.450 25.825 -6.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.346 24.233 -6.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.846 25.028 -6.177 1.00 0.00 H new ATOM 1304 N GLU A 42 4.316 19.026 -6.476 1.00 0.00 N ATOM 1305 CA GLU A 42 3.273 18.017 -6.414 1.00 0.00 C ATOM 1306 C GLU A 42 2.410 18.066 -7.676 1.00 0.00 C ATOM 1307 O GLU A 42 1.733 19.061 -7.931 1.00 0.00 O ATOM 1308 CB GLU A 42 2.417 18.190 -5.157 1.00 0.00 C ATOM 1309 CG GLU A 42 1.642 19.509 -5.200 1.00 0.00 C ATOM 1310 CD GLU A 42 1.791 20.276 -3.884 1.00 0.00 C ATOM 1311 OE1 GLU A 42 2.741 20.029 -3.127 1.00 0.00 O ATOM 1312 OE2 GLU A 42 0.875 21.155 -3.659 1.00 0.00 O ATOM 0 H GLU A 42 4.067 19.923 -6.059 1.00 0.00 H new ATOM 0 HA GLU A 42 3.746 17.037 -6.360 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.720 17.357 -5.070 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.054 18.167 -4.273 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.005 20.122 -6.025 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.588 19.309 -5.391 1.00 0.00 H new ATOM 1320 N GLY A 43 2.464 16.980 -8.433 1.00 0.00 N ATOM 1321 CA GLY A 43 1.695 16.886 -9.663 1.00 0.00 C ATOM 1322 C GLY A 43 2.460 16.099 -10.729 1.00 0.00 C ATOM 1323 O GLY A 43 1.919 15.170 -11.328 1.00 0.00 O ATOM 0 H GLY A 43 3.028 16.158 -8.219 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.740 16.400 -9.463 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.472 17.886 -10.034 1.00 0.00 H new ATOM 1327 N HIS A 44 3.707 16.497 -10.932 1.00 0.00 N ATOM 1328 CA HIS A 44 4.552 15.839 -11.914 1.00 0.00 C ATOM 1329 C HIS A 44 5.505 14.873 -11.208 1.00 0.00 C ATOM 1330 O HIS A 44 5.493 14.768 -9.982 1.00 0.00 O ATOM 1331 CB HIS A 44 5.284 16.869 -12.777 1.00 0.00 C ATOM 1332 CG HIS A 44 6.474 17.504 -12.098 1.00 0.00 C ATOM 1333 ND1 HIS A 44 6.399 18.718 -11.437 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.766 17.082 -11.985 1.00 0.00 C ATOM 1335 CE1 HIS A 44 7.599 19.005 -10.952 1.00 0.00 C ATOM 1336 NE2 HIS A 44 8.444 17.989 -11.293 1.00 0.00 N ATOM 0 H HIS A 44 4.153 17.267 -10.433 1.00 0.00 H new ATOM 0 HA HIS A 44 3.935 15.252 -12.595 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.617 16.387 -13.696 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.582 17.652 -13.064 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.169 16.165 -12.390 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.862 19.887 -10.387 1.00 0.00 H new ATOM 0 HE2 HIS A 44 9.434 17.936 -11.055 1.00 0.00 H new ATOM 1344 N GLN A 45 6.307 14.190 -12.011 1.00 0.00 N ATOM 1345 CA GLN A 45 7.265 13.236 -11.478 1.00 0.00 C ATOM 1346 C GLN A 45 8.649 13.477 -12.084 1.00 0.00 C ATOM 1347 O GLN A 45 8.775 14.162 -13.100 1.00 0.00 O ATOM 1348 CB GLN A 45 6.801 11.799 -11.724 1.00 0.00 C ATOM 1349 CG GLN A 45 6.999 11.402 -13.189 1.00 0.00 C ATOM 1350 CD GLN A 45 5.786 10.633 -13.717 1.00 0.00 C ATOM 1351 OE1 GLN A 45 4.652 11.072 -13.626 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.088 9.463 -14.274 1.00 0.00 N ATOM 0 H GLN A 45 6.313 14.278 -13.027 1.00 0.00 H new ATOM 0 HA GLN A 45 7.333 13.382 -10.400 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.358 11.118 -11.080 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.749 11.702 -11.456 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.159 12.295 -13.793 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.894 10.787 -13.285 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.059 9.155 -14.318 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.348 8.875 -14.657 1.00 0.00 H new ATOM 1361 N MET A 46 9.652 12.902 -11.438 1.00 0.00 N ATOM 1362 CA MET A 46 11.021 13.046 -11.901 1.00 0.00 C ATOM 1363 C MET A 46 11.142 12.672 -13.379 1.00 0.00 C ATOM 1364 O MET A 46 11.857 13.330 -14.134 1.00 0.00 O ATOM 1365 CB MET A 46 11.939 12.145 -11.070 1.00 0.00 C ATOM 1366 CG MET A 46 13.377 12.668 -11.082 1.00 0.00 C ATOM 1367 SD MET A 46 14.342 11.825 -9.840 1.00 0.00 S ATOM 1368 CE MET A 46 15.433 10.876 -10.886 1.00 0.00 C ATOM 0 H MET A 46 9.544 12.335 -10.597 1.00 0.00 H new ATOM 0 HA MET A 46 11.316 14.089 -11.784 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.575 12.096 -10.044 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.914 11.130 -11.466 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.821 12.514 -12.066 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.384 13.742 -10.893 1.00 0.00 H new ATOM 0 HE1 MET A 46 16.109 10.286 -10.267 1.00 0.00 H new ATOM 0 HE2 MET A 46 14.844 10.210 -11.517 1.00 0.00 H new ATOM 0 HE3 MET A 46 16.013 11.552 -11.514 1.00 0.00 H new ATOM 1378 N LYS A 47 10.432 11.617 -13.751 1.00 0.00 N ATOM 1379 CA LYS A 47 10.451 11.148 -15.126 1.00 0.00 C ATOM 1380 C LYS A 47 10.065 12.299 -16.058 1.00 0.00 C ATOM 1381 O LYS A 47 10.561 12.386 -17.180 1.00 0.00 O ATOM 1382 CB LYS A 47 9.568 9.909 -15.281 1.00 0.00 C ATOM 1383 CG LYS A 47 9.677 9.331 -16.694 1.00 0.00 C ATOM 1384 CD LYS A 47 8.380 9.548 -17.477 1.00 0.00 C ATOM 1385 CE LYS A 47 7.387 8.414 -17.216 1.00 0.00 C ATOM 1386 NZ LYS A 47 6.095 8.694 -17.883 1.00 0.00 N ATOM 0 H LYS A 47 9.840 11.073 -13.123 1.00 0.00 H new ATOM 0 HA LYS A 47 11.456 10.832 -15.407 1.00 0.00 H new ATOM 0 HB2 LYS A 47 9.863 9.154 -14.552 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.531 10.169 -15.069 1.00 0.00 H new ATOM 0 HG2 LYS A 47 10.507 9.802 -17.220 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.899 8.265 -16.639 1.00 0.00 H new ATOM 0 HD2 LYS A 47 7.933 10.500 -17.191 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.600 9.606 -18.543 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.796 7.473 -17.583 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.232 8.298 -16.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.432 7.915 -17.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.699 9.582 -17.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.246 8.782 -18.908 1.00 0.00 H new ATOM 1399 N ASP A 48 9.185 13.152 -15.558 1.00 0.00 N ATOM 1400 CA ASP A 48 8.727 14.294 -16.332 1.00 0.00 C ATOM 1401 C ASP A 48 8.990 15.578 -15.543 1.00 0.00 C ATOM 1402 O ASP A 48 8.164 16.489 -15.540 1.00 0.00 O ATOM 1403 CB ASP A 48 7.224 14.207 -16.606 1.00 0.00 C ATOM 1404 CG ASP A 48 6.793 14.657 -18.004 1.00 0.00 C ATOM 1405 OD1 ASP A 48 7.615 14.740 -18.929 1.00 0.00 O ATOM 1406 OD2 ASP A 48 5.540 14.931 -18.126 1.00 0.00 O ATOM 0 H ASP A 48 8.776 13.076 -14.627 1.00 0.00 H new ATOM 0 HA ASP A 48 9.267 14.297 -17.279 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.902 13.176 -16.457 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.700 14.814 -15.868 1.00 0.00 H new ATOM 1412 N CYS A 49 10.144 15.610 -14.893 1.00 0.00 N ATOM 1413 CA CYS A 49 10.527 16.767 -14.102 1.00 0.00 C ATOM 1414 C CYS A 49 10.531 17.993 -15.017 1.00 0.00 C ATOM 1415 O CYS A 49 11.363 18.098 -15.918 1.00 0.00 O ATOM 1416 CB CYS A 49 11.879 16.561 -13.416 1.00 0.00 C ATOM 1417 SG CYS A 49 12.192 17.921 -12.231 1.00 0.00 S ATOM 0 H CYS A 49 10.827 14.852 -14.898 1.00 0.00 H new ATOM 0 HA CYS A 49 9.806 16.917 -13.298 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.890 15.604 -12.895 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.673 16.527 -14.162 1.00 0.00 H new ATOM 0 HG CYS A 49 13.341 17.736 -11.652 1.00 0.00 H new ATOM 1422 N THR A 50 9.592 18.891 -14.754 1.00 0.00 N ATOM 1423 CA THR A 50 9.478 20.106 -15.543 1.00 0.00 C ATOM 1424 C THR A 50 10.442 21.174 -15.021 1.00 0.00 C ATOM 1425 O THR A 50 10.438 22.306 -15.500 1.00 0.00 O ATOM 1426 CB THR A 50 8.013 20.548 -15.520 1.00 0.00 C ATOM 1427 OG1 THR A 50 7.987 21.707 -16.349 1.00 0.00 O ATOM 1428 CG2 THR A 50 7.578 21.063 -14.147 1.00 0.00 C ATOM 0 H THR A 50 8.904 18.801 -14.006 1.00 0.00 H new ATOM 0 HA THR A 50 9.765 19.932 -16.580 1.00 0.00 H new ATOM 0 HB THR A 50 7.377 19.712 -15.812 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.893 22.071 -16.431 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.531 21.363 -14.186 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.702 20.273 -13.406 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.191 21.920 -13.869 1.00 0.00 H new