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 140:sc= -1.29 USER MOD Set 1.2: A 39 CYS SG : rot -53:sc= -4.36! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -8.86! C(o=-14!,f=-15!) USER MOD Set 1.4: A 49 CYS SG : rot 91:sc= 0.029 USER MOD Set 2.1: A 9 GLN : amide:sc= -4.41! C(o=-6.8!,f=-5.9!) USER MOD Set 2.2: A 27 ASN : amide:sc= -2.42! K(o=-6.8!,f=-4.1) USER MOD Set 3.1: A 15 CYS SG : rot 171:sc= -0.259 USER MOD Set 3.2: A 17 ASN : amide:sc= 0.401 K(o=-3,f=-9.7!) USER MOD Set 3.3: A 18 CYS SG : rot -68:sc= -2.57! USER MOD Set 3.4: A 23 HIS : no HE2:sc= -0.763 K(o=-3,f=-7.6) USER MOD Set 3.5: A 28 CYS SG : rot 72:sc= 0.159 USER MOD Single : A 5 ASN : amide:sc= -0.0137 X(o=-0.014,f=-0.16) USER MOD Single : A 8 ASN : amide:sc= -12.2! C(o=-12!,f=-16!) 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 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= -1.1 K(o=-1.1,f=-0.37) USER MOD Single : A 46 MET CE :methyl -147:sc=-0.00182 (180deg=-1.74!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -21:sc= 0.929 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 6.776 -9.796 -3.759 1.00 0.00 N ATOM 714 CA ASN A 5 7.530 -8.879 -4.596 1.00 0.00 C ATOM 715 C ASN A 5 8.386 -7.971 -3.709 1.00 0.00 C ATOM 716 O ASN A 5 9.298 -7.304 -4.195 1.00 0.00 O ATOM 717 CB ASN A 5 6.596 -7.990 -5.421 1.00 0.00 C ATOM 718 CG ASN A 5 7.277 -7.527 -6.710 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.783 -8.314 -7.492 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.261 -6.208 -6.886 1.00 0.00 N ATOM 0 HA ASN A 5 8.152 -9.470 -5.268 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.686 -8.539 -5.663 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.298 -7.123 -4.831 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.690 -5.799 -7.716 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.820 -5.606 -6.191 1.00 0.00 H new ATOM 727 N PHE A 6 8.061 -7.977 -2.424 1.00 0.00 N ATOM 728 CA PHE A 6 8.789 -7.162 -1.466 1.00 0.00 C ATOM 729 C PHE A 6 10.270 -7.544 -1.436 1.00 0.00 C ATOM 730 O PHE A 6 11.096 -6.798 -0.911 1.00 0.00 O ATOM 731 CB PHE A 6 8.175 -7.435 -0.092 1.00 0.00 C ATOM 732 CG PHE A 6 9.010 -6.910 1.078 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.151 -7.555 1.444 1.00 0.00 C ATOM 734 CD2 PHE A 6 8.612 -5.797 1.752 1.00 0.00 C ATOM 735 CE1 PHE A 6 10.926 -7.066 2.528 1.00 0.00 C ATOM 736 CE2 PHE A 6 9.387 -5.309 2.837 1.00 0.00 C ATOM 737 CZ PHE A 6 10.527 -5.954 3.203 1.00 0.00 C ATOM 0 H PHE A 6 7.304 -8.532 -2.025 1.00 0.00 H new ATOM 0 HA PHE A 6 8.719 -6.110 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.185 -6.981 -0.051 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.038 -8.510 0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.467 -8.439 0.910 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.707 -5.285 1.462 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.833 -7.577 2.817 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.071 -4.425 3.372 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.116 -5.584 4.029 1.00 0.00 H new ATOM 747 N ARG A 7 10.562 -8.704 -2.005 1.00 0.00 N ATOM 748 CA ARG A 7 11.929 -9.193 -2.050 1.00 0.00 C ATOM 749 C ARG A 7 12.820 -8.209 -2.811 1.00 0.00 C ATOM 750 O ARG A 7 14.045 -8.303 -2.754 1.00 0.00 O ATOM 751 CB ARG A 7 12.003 -10.563 -2.726 1.00 0.00 C ATOM 752 CG ARG A 7 11.594 -10.472 -4.198 1.00 0.00 C ATOM 753 CD ARG A 7 10.928 -11.769 -4.663 1.00 0.00 C ATOM 754 NE ARG A 7 10.545 -11.658 -6.088 1.00 0.00 N ATOM 755 CZ ARG A 7 9.584 -12.402 -6.674 1.00 0.00 C ATOM 756 NH1 ARG A 7 8.898 -13.320 -5.961 1.00 0.00 N ATOM 757 NH2 ARG A 7 9.324 -12.219 -7.955 1.00 0.00 N ATOM 0 H ARG A 7 9.874 -9.320 -2.439 1.00 0.00 H new ATOM 0 HA ARG A 7 12.280 -9.288 -1.022 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.017 -10.955 -2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.350 -11.264 -2.206 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.908 -9.636 -4.338 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.472 -10.270 -4.811 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.611 -12.608 -4.526 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.046 -11.973 -4.056 1.00 0.00 H new ATOM 0 HE ARG A 7 11.039 -10.976 -6.664 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.104 -13.455 -4.971 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.173 -13.878 -6.412 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.847 -11.523 -8.487 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.601 -12.773 -8.413 1.00 0.00 H new ATOM 770 N ASN A 8 12.170 -7.287 -3.506 1.00 0.00 N ATOM 771 CA ASN A 8 12.889 -6.287 -4.277 1.00 0.00 C ATOM 772 C ASN A 8 13.827 -5.511 -3.351 1.00 0.00 C ATOM 773 O ASN A 8 14.920 -5.117 -3.756 1.00 0.00 O ATOM 774 CB ASN A 8 11.924 -5.286 -4.916 1.00 0.00 C ATOM 775 CG ASN A 8 11.105 -4.556 -3.849 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.867 -5.056 -2.763 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.691 -3.347 -4.219 1.00 0.00 N ATOM 0 H ASN A 8 11.154 -7.211 -3.551 1.00 0.00 H new ATOM 0 HA ASN A 8 13.447 -6.802 -5.059 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.484 -4.562 -5.508 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.254 -5.807 -5.600 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.139 -2.779 -3.577 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.926 -2.989 -5.145 1.00 0.00 H new ATOM 784 N GLN A 9 13.368 -5.316 -2.123 1.00 0.00 N ATOM 785 CA GLN A 9 14.154 -4.597 -1.136 1.00 0.00 C ATOM 786 C GLN A 9 15.497 -5.294 -0.915 1.00 0.00 C ATOM 787 O GLN A 9 16.393 -4.737 -0.283 1.00 0.00 O ATOM 788 CB GLN A 9 13.386 -4.456 0.180 1.00 0.00 C ATOM 789 CG GLN A 9 12.444 -3.251 0.141 1.00 0.00 C ATOM 790 CD GLN A 9 11.830 -2.990 1.517 1.00 0.00 C ATOM 791 OE1 GLN A 9 10.632 -3.103 1.723 1.00 0.00 O ATOM 792 NE2 GLN A 9 12.713 -2.635 2.445 1.00 0.00 N ATOM 0 H GLN A 9 12.461 -5.644 -1.790 1.00 0.00 H new ATOM 0 HA GLN A 9 14.347 -3.594 -1.516 1.00 0.00 H new ATOM 0 HB2 GLN A 9 12.813 -5.364 0.369 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.089 -4.345 1.005 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.991 -2.368 -0.190 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.652 -3.427 -0.587 1.00 0.00 H new ATOM 0 HE21 GLN A 9 13.702 -2.559 2.206 1.00 0.00 H new ATOM 0 HE22 GLN A 9 12.402 -2.438 3.396 1.00 0.00 H new ATOM 801 N ARG A 10 15.596 -6.503 -1.448 1.00 0.00 N ATOM 802 CA ARG A 10 16.815 -7.282 -1.317 1.00 0.00 C ATOM 803 C ARG A 10 18.015 -6.477 -1.817 1.00 0.00 C ATOM 804 O ARG A 10 19.159 -6.792 -1.492 1.00 0.00 O ATOM 805 CB ARG A 10 16.721 -8.589 -2.106 1.00 0.00 C ATOM 806 CG ARG A 10 16.704 -8.319 -3.613 1.00 0.00 C ATOM 807 CD ARG A 10 17.879 -9.012 -4.306 1.00 0.00 C ATOM 808 NE ARG A 10 19.007 -8.065 -4.457 1.00 0.00 N ATOM 809 CZ ARG A 10 20.058 -8.001 -3.611 1.00 0.00 C ATOM 810 NH1 ARG A 10 20.134 -8.829 -2.547 1.00 0.00 N ATOM 811 NH2 ARG A 10 21.010 -7.116 -3.841 1.00 0.00 N ATOM 0 H ARG A 10 14.851 -6.962 -1.972 1.00 0.00 H new ATOM 0 HA ARG A 10 16.946 -7.518 -0.261 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.567 -9.230 -1.857 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.818 -9.127 -1.819 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.765 -8.673 -4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.752 -7.245 -3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.196 -9.878 -3.725 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.569 -9.381 -5.284 1.00 0.00 H new ATOM 0 HE ARG A 10 18.989 -7.422 -5.248 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.394 -9.510 -2.377 1.00 0.00 H new ATOM 0 HH12 ARG A 10 20.931 -8.773 -1.914 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.945 -6.494 -4.647 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.811 -7.054 -3.213 1.00 0.00 H new ATOM 824 N LYS A 11 17.715 -5.451 -2.602 1.00 0.00 N ATOM 825 CA LYS A 11 18.755 -4.599 -3.151 1.00 0.00 C ATOM 826 C LYS A 11 18.720 -3.240 -2.448 1.00 0.00 C ATOM 827 O LYS A 11 19.446 -3.019 -1.480 1.00 0.00 O ATOM 828 CB LYS A 11 18.625 -4.507 -4.673 1.00 0.00 C ATOM 829 CG LYS A 11 19.774 -3.695 -5.273 1.00 0.00 C ATOM 830 CD LYS A 11 20.171 -4.239 -6.648 1.00 0.00 C ATOM 831 CE LYS A 11 19.171 -3.801 -7.719 1.00 0.00 C ATOM 832 NZ LYS A 11 19.864 -3.087 -8.814 1.00 0.00 N ATOM 0 H LYS A 11 16.766 -5.192 -2.870 1.00 0.00 H new ATOM 0 HA LYS A 11 19.738 -5.030 -2.963 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.620 -5.509 -5.102 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.673 -4.044 -4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 11 19.477 -2.650 -5.363 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.634 -3.726 -4.604 1.00 0.00 H new ATOM 0 HD2 LYS A 11 21.168 -3.885 -6.909 1.00 0.00 H new ATOM 0 HD3 LYS A 11 20.219 -5.327 -6.613 1.00 0.00 H new ATOM 0 HE2 LYS A 11 18.651 -4.672 -8.117 1.00 0.00 H new ATOM 0 HE3 LYS A 11 18.415 -3.153 -7.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 19.171 -2.797 -9.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 20.340 -2.245 -8.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 20.569 -3.717 -9.248 1.00 0.00 H new ATOM 845 N THR A 12 17.866 -2.366 -2.961 1.00 0.00 N ATOM 846 CA THR A 12 17.725 -1.036 -2.394 1.00 0.00 C ATOM 847 C THR A 12 16.687 -0.230 -3.176 1.00 0.00 C ATOM 848 O THR A 12 16.918 0.934 -3.503 1.00 0.00 O ATOM 849 CB THR A 12 19.109 -0.384 -2.370 1.00 0.00 C ATOM 850 OG1 THR A 12 19.033 0.554 -1.301 1.00 0.00 O ATOM 851 CG2 THR A 12 19.371 0.480 -3.605 1.00 0.00 C ATOM 0 H THR A 12 17.265 -2.553 -3.763 1.00 0.00 H new ATOM 0 HA THR A 12 17.352 -1.079 -1.371 1.00 0.00 H new ATOM 0 HB THR A 12 19.873 -1.158 -2.300 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.890 1.021 -1.214 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.366 0.919 -3.537 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.307 -0.137 -4.501 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.627 1.275 -3.658 1.00 0.00 H new ATOM 859 N VAL A 13 15.567 -0.880 -3.455 1.00 0.00 N ATOM 860 CA VAL A 13 14.493 -0.237 -4.194 1.00 0.00 C ATOM 861 C VAL A 13 14.355 1.213 -3.727 1.00 0.00 C ATOM 862 O VAL A 13 14.719 1.544 -2.599 1.00 0.00 O ATOM 863 CB VAL A 13 13.200 -1.040 -4.039 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.262 -2.341 -4.842 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.900 -1.320 -2.565 1.00 0.00 C ATOM 0 H VAL A 13 15.380 -1.845 -3.183 1.00 0.00 H new ATOM 0 HA VAL A 13 14.722 -0.215 -5.259 1.00 0.00 H new ATOM 0 HB VAL A 13 12.384 -0.438 -4.438 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.330 -2.892 -4.714 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.405 -2.111 -5.898 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.095 -2.948 -4.487 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.976 -1.892 -2.484 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.720 -1.891 -2.129 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.791 -0.376 -2.030 1.00 0.00 H new ATOM 875 N LYS A 14 13.829 2.040 -4.618 1.00 0.00 N ATOM 876 CA LYS A 14 13.639 3.448 -4.312 1.00 0.00 C ATOM 877 C LYS A 14 12.153 3.716 -4.068 1.00 0.00 C ATOM 878 O LYS A 14 11.298 3.188 -4.778 1.00 0.00 O ATOM 879 CB LYS A 14 14.250 4.322 -5.409 1.00 0.00 C ATOM 880 CG LYS A 14 13.698 5.747 -5.345 1.00 0.00 C ATOM 881 CD LYS A 14 14.817 6.777 -5.523 1.00 0.00 C ATOM 882 CE LYS A 14 14.627 7.575 -6.814 1.00 0.00 C ATOM 883 NZ LYS A 14 15.936 7.889 -7.427 1.00 0.00 N ATOM 0 H LYS A 14 13.528 1.762 -5.552 1.00 0.00 H new ATOM 0 HA LYS A 14 14.166 3.713 -3.395 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.334 4.343 -5.301 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.036 3.889 -6.386 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.945 5.885 -6.121 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.201 5.906 -4.388 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.830 7.456 -4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 14 15.782 6.271 -5.543 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.018 7.004 -7.515 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.088 8.498 -6.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.788 8.431 -8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.504 8.452 -6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 16.437 7.005 -7.648 1.00 0.00 H new ATOM 896 N CYS A 15 11.890 4.537 -3.062 1.00 0.00 N ATOM 897 CA CYS A 15 10.521 4.882 -2.716 1.00 0.00 C ATOM 898 C CYS A 15 10.021 5.926 -3.717 1.00 0.00 C ATOM 899 O CYS A 15 10.471 7.070 -3.702 1.00 0.00 O ATOM 900 CB CYS A 15 10.410 5.377 -1.273 1.00 0.00 C ATOM 901 SG CYS A 15 8.658 5.694 -0.852 1.00 0.00 S ATOM 0 H CYS A 15 12.601 4.973 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 15 9.893 3.993 -2.775 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.827 4.635 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.993 6.289 -1.147 1.00 0.00 H new ATOM 0 HG CYS A 15 8.554 5.932 0.422 1.00 0.00 H new ATOM 906 N PHE A 16 9.097 5.493 -4.563 1.00 0.00 N ATOM 907 CA PHE A 16 8.531 6.375 -5.569 1.00 0.00 C ATOM 908 C PHE A 16 7.593 7.402 -4.931 1.00 0.00 C ATOM 909 O PHE A 16 7.031 8.248 -5.625 1.00 0.00 O ATOM 910 CB PHE A 16 7.730 5.499 -6.533 1.00 0.00 C ATOM 911 CG PHE A 16 8.588 4.762 -7.564 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.572 5.427 -8.229 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.368 3.445 -7.817 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.368 4.744 -9.186 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.164 2.761 -8.774 1.00 0.00 C ATOM 916 CZ PHE A 16 10.147 3.426 -9.438 1.00 0.00 C ATOM 0 H PHE A 16 8.727 4.543 -4.572 1.00 0.00 H new ATOM 0 HA PHE A 16 9.327 6.917 -6.079 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.163 4.767 -5.957 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.005 6.122 -7.057 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.747 6.474 -8.029 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.587 2.918 -7.290 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.149 5.271 -9.714 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.989 1.714 -8.974 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.753 2.907 -10.166 1.00 0.00 H new ATOM 926 N ASN A 17 7.452 7.293 -3.619 1.00 0.00 N ATOM 927 CA ASN A 17 6.591 8.201 -2.880 1.00 0.00 C ATOM 928 C ASN A 17 7.411 9.403 -2.407 1.00 0.00 C ATOM 929 O ASN A 17 7.199 10.523 -2.867 1.00 0.00 O ATOM 930 CB ASN A 17 5.998 7.518 -1.647 1.00 0.00 C ATOM 931 CG ASN A 17 4.660 8.150 -1.259 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.905 8.628 -2.090 1.00 0.00 O ATOM 933 ND2 ASN A 17 4.410 8.128 0.047 1.00 0.00 N ATOM 0 H ASN A 17 7.920 6.589 -3.048 1.00 0.00 H new ATOM 0 HA ASN A 17 5.783 8.513 -3.542 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.858 6.456 -1.848 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.696 7.595 -0.813 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.543 8.527 0.407 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.085 7.712 0.689 1.00 0.00 H new ATOM 940 N CYS A 18 8.330 9.128 -1.494 1.00 0.00 N ATOM 941 CA CYS A 18 9.184 10.172 -0.953 1.00 0.00 C ATOM 942 C CYS A 18 10.343 10.397 -1.925 1.00 0.00 C ATOM 943 O CYS A 18 10.686 11.536 -2.236 1.00 0.00 O ATOM 944 CB CYS A 18 9.676 9.828 0.455 1.00 0.00 C ATOM 945 SG CYS A 18 10.648 8.278 0.416 1.00 0.00 S ATOM 0 H CYS A 18 8.502 8.197 -1.115 1.00 0.00 H new ATOM 0 HA CYS A 18 8.614 11.095 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.288 10.641 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.827 9.718 1.129 1.00 0.00 H new ATOM 0 HG CYS A 18 9.864 7.281 0.130 1.00 0.00 H new ATOM 950 N GLY A 19 10.917 9.290 -2.376 1.00 0.00 N ATOM 951 CA GLY A 19 12.033 9.352 -3.306 1.00 0.00 C ATOM 952 C GLY A 19 13.339 8.947 -2.622 1.00 0.00 C ATOM 953 O GLY A 19 14.407 9.451 -2.968 1.00 0.00 O ATOM 0 H GLY A 19 10.631 8.346 -2.115 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.842 8.693 -4.153 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.124 10.363 -3.703 1.00 0.00 H new ATOM 957 N LYS A 20 13.212 8.040 -1.664 1.00 0.00 N ATOM 958 CA LYS A 20 14.372 7.562 -0.929 1.00 0.00 C ATOM 959 C LYS A 20 14.773 6.185 -1.459 1.00 0.00 C ATOM 960 O LYS A 20 14.220 5.711 -2.451 1.00 0.00 O ATOM 961 CB LYS A 20 14.097 7.586 0.576 1.00 0.00 C ATOM 962 CG LYS A 20 15.288 8.171 1.340 1.00 0.00 C ATOM 963 CD LYS A 20 14.838 8.786 2.667 1.00 0.00 C ATOM 964 CE LYS A 20 16.016 9.432 3.399 1.00 0.00 C ATOM 965 NZ LYS A 20 15.873 10.905 3.410 1.00 0.00 N ATOM 0 H LYS A 20 12.325 7.624 -1.380 1.00 0.00 H new ATOM 0 HA LYS A 20 15.224 8.224 -1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 20 13.204 8.178 0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.895 6.575 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 20 16.024 7.389 1.528 1.00 0.00 H new ATOM 0 HG3 LYS A 20 15.778 8.930 0.731 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.066 9.533 2.482 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.392 8.016 3.296 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.066 9.058 4.421 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.951 9.155 2.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.680 11.328 3.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.848 11.259 2.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.990 11.164 3.895 1.00 0.00 H new ATOM 978 N GLU A 21 15.732 5.578 -0.774 1.00 0.00 N ATOM 979 CA GLU A 21 16.214 4.264 -1.163 1.00 0.00 C ATOM 980 C GLU A 21 16.286 3.342 0.055 1.00 0.00 C ATOM 981 O GLU A 21 16.924 3.675 1.053 1.00 0.00 O ATOM 982 CB GLU A 21 17.574 4.362 -1.857 1.00 0.00 C ATOM 983 CG GLU A 21 17.427 4.240 -3.375 1.00 0.00 C ATOM 984 CD GLU A 21 18.550 4.986 -4.096 1.00 0.00 C ATOM 985 OE1 GLU A 21 19.704 4.535 -4.080 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.189 6.072 -4.692 1.00 0.00 O ATOM 0 H GLU A 21 16.188 5.973 0.049 1.00 0.00 H new ATOM 0 HA GLU A 21 15.509 3.837 -1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 21 18.045 5.313 -1.609 1.00 0.00 H new ATOM 0 HB3 GLU A 21 18.232 3.575 -1.488 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.441 3.189 -3.662 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.462 4.642 -3.684 1.00 0.00 H new ATOM 994 N GLY A 22 15.620 2.203 -0.065 1.00 0.00 N ATOM 995 CA GLY A 22 15.600 1.230 1.015 1.00 0.00 C ATOM 996 C GLY A 22 14.185 0.696 1.245 1.00 0.00 C ATOM 997 O GLY A 22 14.010 -0.394 1.787 1.00 0.00 O ATOM 0 H GLY A 22 15.090 1.932 -0.893 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.270 0.404 0.778 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.972 1.690 1.930 1.00 0.00 H new ATOM 1001 N HIS A 23 13.211 1.490 0.822 1.00 0.00 N ATOM 1002 CA HIS A 23 11.818 1.110 0.976 1.00 0.00 C ATOM 1003 C HIS A 23 11.010 1.626 -0.217 1.00 0.00 C ATOM 1004 O HIS A 23 11.426 2.567 -0.892 1.00 0.00 O ATOM 1005 CB HIS A 23 11.267 1.596 2.318 1.00 0.00 C ATOM 1006 CG HIS A 23 10.919 3.065 2.344 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.814 4.040 2.748 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.766 3.714 2.013 1.00 0.00 C ATOM 1009 CE1 HIS A 23 11.216 5.220 2.659 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.947 5.015 2.203 1.00 0.00 N ATOM 0 H HIS A 23 13.360 2.394 0.373 1.00 0.00 H new ATOM 0 HA HIS A 23 11.734 0.023 0.986 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.376 1.018 2.564 1.00 0.00 H new ATOM 0 HB3 HIS A 23 12.003 1.394 3.096 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.771 3.878 3.061 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.859 3.248 1.657 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.656 6.175 2.904 1.00 0.00 H new ATOM 1018 N ILE A 24 9.872 0.988 -0.441 1.00 0.00 N ATOM 1019 CA ILE A 24 9.003 1.370 -1.541 1.00 0.00 C ATOM 1020 C ILE A 24 7.761 2.071 -0.985 1.00 0.00 C ATOM 1021 O ILE A 24 7.467 1.967 0.204 1.00 0.00 O ATOM 1022 CB ILE A 24 8.684 0.158 -2.419 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.680 -0.769 -1.729 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.962 -0.580 -2.821 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.023 -1.713 -2.737 1.00 0.00 C ATOM 0 H ILE A 24 9.531 0.208 0.121 1.00 0.00 H new ATOM 0 HA ILE A 24 9.507 2.083 -2.194 1.00 0.00 H new ATOM 0 HB ILE A 24 8.216 0.515 -3.337 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.186 -1.350 -0.958 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.915 -0.175 -1.230 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.707 -1.437 -3.444 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.611 0.094 -3.379 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.480 -0.924 -1.926 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.314 -2.361 -2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.497 -1.130 -3.493 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.788 -2.323 -3.217 1.00 0.00 H new ATOM 1037 N ALA A 25 7.068 2.768 -1.873 1.00 0.00 N ATOM 1038 CA ALA A 25 5.865 3.486 -1.485 1.00 0.00 C ATOM 1039 C ALA A 25 4.983 2.571 -0.633 1.00 0.00 C ATOM 1040 O ALA A 25 4.349 3.025 0.318 1.00 0.00 O ATOM 1041 CB ALA A 25 5.145 3.989 -2.738 1.00 0.00 C ATOM 0 H ALA A 25 7.316 2.851 -2.859 1.00 0.00 H new ATOM 0 HA ALA A 25 6.116 4.358 -0.881 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.243 4.527 -2.448 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.804 4.657 -3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.875 3.141 -3.367 1.00 0.00 H new ATOM 1047 N LYS A 26 4.971 1.300 -1.004 1.00 0.00 N ATOM 1048 CA LYS A 26 4.177 0.318 -0.286 1.00 0.00 C ATOM 1049 C LYS A 26 4.633 0.269 1.174 1.00 0.00 C ATOM 1050 O LYS A 26 3.810 0.307 2.086 1.00 0.00 O ATOM 1051 CB LYS A 26 4.234 -1.038 -0.993 1.00 0.00 C ATOM 1052 CG LYS A 26 4.104 -0.872 -2.508 1.00 0.00 C ATOM 1053 CD LYS A 26 3.713 -2.194 -3.173 1.00 0.00 C ATOM 1054 CE LYS A 26 2.538 -2.848 -2.444 1.00 0.00 C ATOM 1055 NZ LYS A 26 1.657 -3.548 -3.404 1.00 0.00 N ATOM 0 H LYS A 26 5.499 0.927 -1.793 1.00 0.00 H new ATOM 0 HA LYS A 26 3.126 0.607 -0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.175 -1.536 -0.757 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.433 -1.679 -0.624 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.354 -0.113 -2.731 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.049 -0.518 -2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.446 -2.016 -4.215 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.567 -2.871 -3.174 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.911 -3.554 -1.702 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.969 -2.090 -1.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.865 -3.986 -2.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.287 -2.866 -4.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.199 -4.285 -3.899 1.00 0.00 H new ATOM 1068 N ASN A 27 5.944 0.186 1.350 1.00 0.00 N ATOM 1069 CA ASN A 27 6.519 0.133 2.682 1.00 0.00 C ATOM 1070 C ASN A 27 6.868 1.550 3.140 1.00 0.00 C ATOM 1071 O ASN A 27 7.650 1.730 4.073 1.00 0.00 O ATOM 1072 CB ASN A 27 7.804 -0.698 2.694 1.00 0.00 C ATOM 1073 CG ASN A 27 7.528 -2.142 2.271 1.00 0.00 C ATOM 1074 OD1 ASN A 27 6.717 -2.843 2.853 1.00 0.00 O ATOM 1075 ND2 ASN A 27 8.244 -2.545 1.226 1.00 0.00 N ATOM 0 H ASN A 27 6.624 0.154 0.591 1.00 0.00 H new ATOM 0 HA ASN A 27 5.787 -0.325 3.347 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.536 -0.252 2.021 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.240 -0.685 3.693 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.131 -3.492 0.865 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.906 -1.907 0.785 1.00 0.00 H new ATOM 1082 N CYS A 28 6.273 2.521 2.462 1.00 0.00 N ATOM 1083 CA CYS A 28 6.512 3.916 2.787 1.00 0.00 C ATOM 1084 C CYS A 28 5.487 4.347 3.838 1.00 0.00 C ATOM 1085 O CYS A 28 4.292 4.105 3.678 1.00 0.00 O ATOM 1086 CB CYS A 28 6.461 4.804 1.542 1.00 0.00 C ATOM 1087 SG CYS A 28 6.921 6.521 1.978 1.00 0.00 S ATOM 0 H CYS A 28 5.626 2.368 1.689 1.00 0.00 H new ATOM 0 HA CYS A 28 7.517 4.030 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.141 4.418 0.782 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.459 4.785 1.113 1.00 0.00 H new ATOM 0 HG CYS A 28 8.197 6.581 2.218 1.00 0.00 H new ATOM 1092 N ARG A 29 5.992 4.977 4.888 1.00 0.00 N ATOM 1093 CA ARG A 29 5.135 5.444 5.964 1.00 0.00 C ATOM 1094 C ARG A 29 4.279 6.619 5.489 1.00 0.00 C ATOM 1095 O ARG A 29 3.172 6.826 5.985 1.00 0.00 O ATOM 1096 CB ARG A 29 5.961 5.879 7.176 1.00 0.00 C ATOM 1097 CG ARG A 29 6.855 7.072 6.830 1.00 0.00 C ATOM 1098 CD ARG A 29 6.302 8.365 7.433 1.00 0.00 C ATOM 1099 NE ARG A 29 7.405 9.319 7.686 1.00 0.00 N ATOM 1100 CZ ARG A 29 8.296 9.194 8.693 1.00 0.00 C ATOM 1101 NH1 ARG A 29 8.222 8.154 9.549 1.00 0.00 N ATOM 1102 NH2 ARG A 29 9.243 10.105 8.825 1.00 0.00 N ATOM 0 H ARG A 29 6.984 5.175 5.017 1.00 0.00 H new ATOM 0 HA ARG A 29 4.489 4.616 6.257 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.296 6.145 7.998 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.576 5.047 7.520 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.864 6.895 7.203 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.929 7.174 5.747 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.574 8.810 6.755 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.778 8.147 8.364 1.00 0.00 H new ATOM 0 HE ARG A 29 7.498 10.120 7.061 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.489 7.454 9.439 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.899 8.068 10.307 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.293 10.887 8.172 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.924 10.027 9.580 1.00 0.00 H new ATOM 1115 N ALA A 30 4.823 7.359 4.535 1.00 0.00 N ATOM 1116 CA ALA A 30 4.123 8.509 3.988 1.00 0.00 C ATOM 1117 C ALA A 30 2.884 8.031 3.227 1.00 0.00 C ATOM 1118 O ALA A 30 2.844 6.900 2.745 1.00 0.00 O ATOM 1119 CB ALA A 30 5.076 9.313 3.102 1.00 0.00 C ATOM 0 H ALA A 30 5.741 7.185 4.126 1.00 0.00 H new ATOM 0 HA ALA A 30 3.786 9.169 4.787 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.551 10.176 2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.925 9.653 3.695 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.433 8.684 2.287 1.00 0.00 H new ATOM 1125 N PRO A 31 1.876 8.940 3.143 1.00 0.00 N ATOM 1126 CA PRO A 31 0.639 8.623 2.450 1.00 0.00 C ATOM 1127 C PRO A 31 0.837 8.651 0.933 1.00 0.00 C ATOM 1128 O PRO A 31 1.713 9.354 0.431 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.362 9.659 2.937 1.00 0.00 C ATOM 1130 CG PRO A 31 0.464 10.793 3.522 1.00 0.00 C ATOM 1131 CD PRO A 31 1.887 10.288 3.704 1.00 0.00 C ATOM 0 HA PRO A 31 0.285 7.615 2.663 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -0.987 10.014 2.118 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.030 9.235 3.687 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.448 11.658 2.859 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.048 11.115 4.477 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.603 10.926 3.187 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.172 10.277 4.756 1.00 0.00 H new ATOM 1139 N ARG A 32 0.009 7.878 0.246 1.00 0.00 N ATOM 1140 CA ARG A 32 0.083 7.805 -1.204 1.00 0.00 C ATOM 1141 C ARG A 32 -0.019 9.205 -1.811 1.00 0.00 C ATOM 1142 O ARG A 32 -1.087 9.816 -1.795 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.036 6.928 -1.769 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.042 5.550 -1.103 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.690 4.454 -2.111 1.00 0.00 C ATOM 1146 NE ARG A 32 0.579 3.799 -1.724 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.785 3.185 -0.539 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.198 3.135 0.386 1.00 0.00 N ATOM 1149 NH2 ARG A 32 1.959 2.633 -0.299 1.00 0.00 N ATOM 0 H ARG A 32 -0.716 7.297 0.666 1.00 0.00 H new ATOM 0 HA ARG A 32 1.044 7.361 -1.466 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.999 7.415 -1.613 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.906 6.815 -2.845 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.327 5.536 -0.280 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.025 5.353 -0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.491 3.716 -2.153 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.598 4.882 -3.109 1.00 0.00 H new ATOM 0 HE ARG A 32 1.347 3.812 -2.395 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.103 3.563 0.192 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.035 2.669 1.279 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.695 2.674 -1.004 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.130 2.166 0.591 1.00 0.00 H new ATOM 1162 N LYS A 33 1.106 9.674 -2.333 1.00 0.00 N ATOM 1163 CA LYS A 33 1.155 10.990 -2.944 1.00 0.00 C ATOM 1164 C LYS A 33 1.981 10.919 -4.231 1.00 0.00 C ATOM 1165 O LYS A 33 2.425 9.843 -4.628 1.00 0.00 O ATOM 1166 CB LYS A 33 1.667 12.027 -1.942 1.00 0.00 C ATOM 1167 CG LYS A 33 0.559 13.011 -1.558 1.00 0.00 C ATOM 1168 CD LYS A 33 0.768 13.545 -0.139 1.00 0.00 C ATOM 1169 CE LYS A 33 -0.569 13.883 0.522 1.00 0.00 C ATOM 1170 NZ LYS A 33 -0.900 15.311 0.322 1.00 0.00 N ATOM 0 H LYS A 33 1.990 9.165 -2.345 1.00 0.00 H new ATOM 0 HA LYS A 33 0.154 11.318 -3.224 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.037 11.523 -1.049 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.508 12.570 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.544 13.841 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.410 12.517 -1.626 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.296 12.802 0.459 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.397 14.434 -0.170 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.357 13.259 0.102 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.521 13.661 1.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.811 15.523 0.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.156 15.902 0.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.966 15.513 -0.696 1.00 0.00 H new ATOM 1183 N LYS A 34 2.161 12.079 -4.845 1.00 0.00 N ATOM 1184 CA LYS A 34 2.925 12.162 -6.077 1.00 0.00 C ATOM 1185 C LYS A 34 3.729 13.464 -6.089 1.00 0.00 C ATOM 1186 O LYS A 34 3.672 14.225 -7.054 1.00 0.00 O ATOM 1187 CB LYS A 34 2.007 11.996 -7.290 1.00 0.00 C ATOM 1188 CG LYS A 34 2.390 10.757 -8.103 1.00 0.00 C ATOM 1189 CD LYS A 34 1.663 10.739 -9.449 1.00 0.00 C ATOM 1190 CE LYS A 34 2.176 9.600 -10.333 1.00 0.00 C ATOM 1191 NZ LYS A 34 2.747 10.137 -11.589 1.00 0.00 N ATOM 0 H LYS A 34 1.791 12.969 -4.512 1.00 0.00 H new ATOM 0 HA LYS A 34 3.643 11.343 -6.134 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.972 11.912 -6.958 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.069 12.883 -7.921 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.467 10.744 -8.267 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.143 9.857 -7.540 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.591 10.624 -9.286 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.807 11.692 -9.957 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.934 9.028 -9.797 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.361 8.913 -10.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.091 9.352 -12.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.014 10.663 -12.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.538 10.774 -11.366 1.00 0.00 H new ATOM 1204 N GLY A 35 4.458 13.682 -5.004 1.00 0.00 N ATOM 1205 CA GLY A 35 5.271 14.879 -4.877 1.00 0.00 C ATOM 1206 C GLY A 35 6.674 14.651 -5.441 1.00 0.00 C ATOM 1207 O GLY A 35 7.403 13.779 -4.969 1.00 0.00 O ATOM 0 H GLY A 35 4.502 13.050 -4.205 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.793 15.705 -5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.339 15.167 -3.828 1.00 0.00 H new ATOM 1211 N CYS A 36 7.013 15.450 -6.441 1.00 0.00 N ATOM 1212 CA CYS A 36 8.316 15.347 -7.075 1.00 0.00 C ATOM 1213 C CYS A 36 9.389 15.540 -6.000 1.00 0.00 C ATOM 1214 O CYS A 36 9.432 16.577 -5.341 1.00 0.00 O ATOM 1215 CB CYS A 36 8.470 16.348 -8.221 1.00 0.00 C ATOM 1216 SG CYS A 36 10.211 16.391 -8.786 1.00 0.00 S ATOM 0 H CYS A 36 6.407 16.173 -6.829 1.00 0.00 H new ATOM 0 HA CYS A 36 8.427 14.361 -7.526 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.817 16.069 -9.048 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.161 17.340 -7.892 1.00 0.00 H new ATOM 0 HG CYS A 36 10.244 16.474 -10.083 1.00 0.00 H new ATOM 1221 N TRP A 37 10.227 14.524 -5.858 1.00 0.00 N ATOM 1222 CA TRP A 37 11.297 14.569 -4.875 1.00 0.00 C ATOM 1223 C TRP A 37 12.484 15.302 -5.502 1.00 0.00 C ATOM 1224 O TRP A 37 13.636 14.924 -5.287 1.00 0.00 O ATOM 1225 CB TRP A 37 11.652 13.164 -4.386 1.00 0.00 C ATOM 1226 CG TRP A 37 10.679 12.079 -4.850 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.428 11.855 -4.423 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.927 11.073 -5.856 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.855 10.782 -5.076 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.796 10.292 -5.975 1.00 0.00 C ATOM 1231 CE3 TRP A 37 12.070 10.831 -6.637 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.696 9.217 -6.866 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.955 9.753 -7.524 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.824 8.958 -7.656 1.00 0.00 C ATOM 0 H TRP A 37 10.187 13.665 -6.407 1.00 0.00 H new ATOM 0 HA TRP A 37 10.981 15.115 -3.986 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.654 12.912 -4.734 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.684 13.167 -3.296 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.931 12.440 -3.664 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.915 10.416 -4.927 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.966 11.429 -6.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.799 8.620 -6.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.805 9.524 -8.149 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.814 8.143 -8.365 1.00 0.00 H new ATOM 1245 N LYS A 38 12.165 16.338 -6.265 1.00 0.00 N ATOM 1246 CA LYS A 38 13.191 17.127 -6.923 1.00 0.00 C ATOM 1247 C LYS A 38 12.898 18.614 -6.713 1.00 0.00 C ATOM 1248 O LYS A 38 13.781 19.374 -6.319 1.00 0.00 O ATOM 1249 CB LYS A 38 13.313 16.726 -8.395 1.00 0.00 C ATOM 1250 CG LYS A 38 14.773 16.484 -8.778 1.00 0.00 C ATOM 1251 CD LYS A 38 15.495 17.805 -9.052 1.00 0.00 C ATOM 1252 CE LYS A 38 16.330 18.235 -7.845 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.115 19.449 -8.162 1.00 0.00 N ATOM 0 H LYS A 38 11.210 16.649 -6.442 1.00 0.00 H new ATOM 0 HA LYS A 38 14.167 16.929 -6.480 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.731 15.823 -8.579 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.893 17.510 -9.025 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.279 15.949 -7.975 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.820 15.850 -9.663 1.00 0.00 H new ATOM 0 HD2 LYS A 38 16.139 17.697 -9.924 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.766 18.580 -9.289 1.00 0.00 H new ATOM 0 HE2 LYS A 38 15.677 18.429 -6.994 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.001 17.427 -7.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.676 19.727 -7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.752 19.252 -8.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.469 20.223 -8.418 1.00 0.00 H new ATOM 1266 N CYS A 39 11.655 18.984 -6.986 1.00 0.00 N ATOM 1267 CA CYS A 39 11.236 20.367 -6.833 1.00 0.00 C ATOM 1268 C CYS A 39 10.296 20.452 -5.629 1.00 0.00 C ATOM 1269 O CYS A 39 10.256 21.468 -4.938 1.00 0.00 O ATOM 1270 CB CYS A 39 10.581 20.904 -8.106 1.00 0.00 C ATOM 1271 SG CYS A 39 9.245 19.775 -8.648 1.00 0.00 S ATOM 0 H CYS A 39 10.925 18.350 -7.312 1.00 0.00 H new ATOM 0 HA CYS A 39 12.108 20.997 -6.659 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.176 21.899 -7.924 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.327 21.003 -8.895 1.00 0.00 H new ATOM 0 HG CYS A 39 9.713 18.567 -8.751 1.00 0.00 H new ATOM 1276 N GLY A 40 9.562 19.370 -5.413 1.00 0.00 N ATOM 1277 CA GLY A 40 8.624 19.309 -4.305 1.00 0.00 C ATOM 1278 C GLY A 40 7.211 19.682 -4.760 1.00 0.00 C ATOM 1279 O GLY A 40 6.377 20.077 -3.947 1.00 0.00 O ATOM 0 H GLY A 40 9.598 18.528 -5.987 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.620 18.304 -3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.946 19.986 -3.514 1.00 0.00 H new ATOM 1283 N LYS A 41 6.987 19.543 -6.058 1.00 0.00 N ATOM 1284 CA LYS A 41 5.689 19.860 -6.631 1.00 0.00 C ATOM 1285 C LYS A 41 4.847 18.586 -6.711 1.00 0.00 C ATOM 1286 O LYS A 41 5.294 17.574 -7.248 1.00 0.00 O ATOM 1287 CB LYS A 41 5.857 20.572 -7.975 1.00 0.00 C ATOM 1288 CG LYS A 41 5.042 21.867 -8.015 1.00 0.00 C ATOM 1289 CD LYS A 41 4.266 21.985 -9.329 1.00 0.00 C ATOM 1290 CE LYS A 41 3.010 22.840 -9.148 1.00 0.00 C ATOM 1291 NZ LYS A 41 3.246 24.217 -9.638 1.00 0.00 N ATOM 0 H LYS A 41 7.681 19.215 -6.729 1.00 0.00 H new ATOM 0 HA LYS A 41 5.150 20.559 -5.991 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.910 20.796 -8.143 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.539 19.913 -8.782 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.348 21.890 -7.175 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.707 22.723 -7.903 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.904 22.427 -10.094 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.987 20.992 -9.681 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.177 22.392 -9.690 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.729 22.865 -8.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.384 24.784 -9.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.027 24.647 -9.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.493 24.189 -10.648 1.00 0.00 H new ATOM 1304 N GLU A 42 3.642 18.677 -6.168 1.00 0.00 N ATOM 1305 CA GLU A 42 2.733 17.543 -6.171 1.00 0.00 C ATOM 1306 C GLU A 42 1.910 17.526 -7.461 1.00 0.00 C ATOM 1307 O GLU A 42 1.111 18.430 -7.704 1.00 0.00 O ATOM 1308 CB GLU A 42 1.823 17.567 -4.942 1.00 0.00 C ATOM 1309 CG GLU A 42 0.883 18.774 -4.978 1.00 0.00 C ATOM 1310 CD GLU A 42 0.853 19.486 -3.623 1.00 0.00 C ATOM 1311 OE1 GLU A 42 1.894 19.596 -2.957 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -0.304 19.933 -3.268 1.00 0.00 O ATOM 0 H GLU A 42 3.274 19.518 -5.723 1.00 0.00 H new ATOM 0 HA GLU A 42 3.324 16.628 -6.127 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.239 16.648 -4.900 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.429 17.601 -4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.208 19.470 -5.751 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.123 18.449 -5.244 1.00 0.00 H new ATOM 1320 N GLY A 43 2.133 16.488 -8.254 1.00 0.00 N ATOM 1321 CA GLY A 43 1.423 16.342 -9.513 1.00 0.00 C ATOM 1322 C GLY A 43 2.296 15.645 -10.558 1.00 0.00 C ATOM 1323 O GLY A 43 1.878 14.659 -11.165 1.00 0.00 O ATOM 0 H GLY A 43 2.795 15.740 -8.049 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.510 15.768 -9.355 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.123 17.323 -9.881 1.00 0.00 H new ATOM 1327 N HIS A 44 3.494 16.183 -10.736 1.00 0.00 N ATOM 1328 CA HIS A 44 4.430 15.624 -11.697 1.00 0.00 C ATOM 1329 C HIS A 44 5.430 14.721 -10.973 1.00 0.00 C ATOM 1330 O HIS A 44 5.331 14.522 -9.763 1.00 0.00 O ATOM 1331 CB HIS A 44 5.109 16.734 -12.502 1.00 0.00 C ATOM 1332 CG HIS A 44 6.157 17.499 -11.730 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.896 18.704 -11.102 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.471 17.217 -11.491 1.00 0.00 C ATOM 1335 CE1 HIS A 44 7.009 19.121 -10.516 1.00 0.00 C ATOM 1336 NE2 HIS A 44 7.984 18.199 -10.758 1.00 0.00 N ATOM 0 H HIS A 44 3.838 17.000 -10.231 1.00 0.00 H new ATOM 0 HA HIS A 44 3.893 15.008 -12.418 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.571 16.296 -13.387 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.349 17.432 -12.852 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.003 16.344 -11.839 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.124 20.031 -9.947 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.948 18.254 -10.430 1.00 0.00 H new ATOM 1344 N GLN A 45 6.371 14.196 -11.745 1.00 0.00 N ATOM 1345 CA GLN A 45 7.388 13.318 -11.192 1.00 0.00 C ATOM 1346 C GLN A 45 8.775 13.735 -11.687 1.00 0.00 C ATOM 1347 O GLN A 45 8.894 14.472 -12.664 1.00 0.00 O ATOM 1348 CB GLN A 45 7.098 11.856 -11.539 1.00 0.00 C ATOM 1349 CG GLN A 45 7.350 11.585 -13.024 1.00 0.00 C ATOM 1350 CD GLN A 45 6.251 10.697 -13.613 1.00 0.00 C ATOM 1351 OE1 GLN A 45 5.067 10.952 -13.468 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.709 9.644 -14.283 1.00 0.00 N ATOM 0 H GLN A 45 6.450 14.362 -12.748 1.00 0.00 H new ATOM 0 HA GLN A 45 7.368 13.410 -10.106 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.728 11.203 -10.934 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.063 11.618 -11.293 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.391 12.529 -13.568 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.319 11.102 -13.150 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.714 9.490 -14.366 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.056 8.990 -14.714 1.00 0.00 H new ATOM 1361 N MET A 46 9.789 13.244 -10.990 1.00 0.00 N ATOM 1362 CA MET A 46 11.162 13.556 -11.346 1.00 0.00 C ATOM 1363 C MET A 46 11.420 13.283 -12.829 1.00 0.00 C ATOM 1364 O MET A 46 12.022 14.103 -13.520 1.00 0.00 O ATOM 1365 CB MET A 46 12.116 12.711 -10.498 1.00 0.00 C ATOM 1366 CG MET A 46 12.821 13.569 -9.446 1.00 0.00 C ATOM 1367 SD MET A 46 14.084 12.612 -8.626 1.00 0.00 S ATOM 1368 CE MET A 46 15.505 13.069 -9.605 1.00 0.00 C ATOM 0 H MET A 46 9.687 12.632 -10.180 1.00 0.00 H new ATOM 0 HA MET A 46 11.334 14.615 -11.155 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.561 11.911 -10.008 1.00 0.00 H new ATOM 0 HB3 MET A 46 12.857 12.237 -11.141 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.266 14.445 -9.918 1.00 0.00 H new ATOM 0 HG3 MET A 46 12.097 13.933 -8.717 1.00 0.00 H new ATOM 0 HE1 MET A 46 16.192 12.225 -9.665 1.00 0.00 H new ATOM 0 HE2 MET A 46 15.182 13.345 -10.609 1.00 0.00 H new ATOM 0 HE3 MET A 46 16.010 13.916 -9.140 1.00 0.00 H new ATOM 1378 N LYS A 47 10.952 12.126 -13.275 1.00 0.00 N ATOM 1379 CA LYS A 47 11.123 11.735 -14.663 1.00 0.00 C ATOM 1380 C LYS A 47 10.557 12.828 -15.571 1.00 0.00 C ATOM 1381 O LYS A 47 11.081 13.070 -16.658 1.00 0.00 O ATOM 1382 CB LYS A 47 10.512 10.354 -14.910 1.00 0.00 C ATOM 1383 CG LYS A 47 10.587 9.977 -16.391 1.00 0.00 C ATOM 1384 CD LYS A 47 9.758 8.724 -16.681 1.00 0.00 C ATOM 1385 CE LYS A 47 8.338 9.094 -17.112 1.00 0.00 C ATOM 1386 NZ LYS A 47 8.013 8.472 -18.415 1.00 0.00 N ATOM 0 H LYS A 47 10.454 11.447 -12.699 1.00 0.00 H new ATOM 0 HA LYS A 47 12.182 11.638 -14.903 1.00 0.00 H new ATOM 0 HB2 LYS A 47 11.038 9.608 -14.314 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.473 10.349 -14.582 1.00 0.00 H new ATOM 0 HG2 LYS A 47 10.225 10.806 -17.000 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.625 9.804 -16.674 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.239 8.139 -17.465 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.720 8.095 -15.792 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.625 8.764 -16.357 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.245 10.177 -17.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 7.045 8.733 -18.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.683 8.807 -19.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.082 7.438 -18.333 1.00 0.00 H new ATOM 1399 N ASP A 48 9.496 13.460 -15.093 1.00 0.00 N ATOM 1400 CA ASP A 48 8.854 14.521 -15.848 1.00 0.00 C ATOM 1401 C ASP A 48 8.955 15.832 -15.064 1.00 0.00 C ATOM 1402 O ASP A 48 8.044 16.657 -15.107 1.00 0.00 O ATOM 1403 CB ASP A 48 7.371 14.219 -16.072 1.00 0.00 C ATOM 1404 CG ASP A 48 7.066 13.345 -17.290 1.00 0.00 C ATOM 1405 OD1 ASP A 48 7.955 13.050 -18.103 1.00 0.00 O ATOM 1406 OD2 ASP A 48 5.841 12.955 -17.389 1.00 0.00 O ATOM 0 H ASP A 48 9.065 13.257 -14.191 1.00 0.00 H new ATOM 0 HA ASP A 48 9.356 14.599 -16.812 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.978 13.727 -15.183 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.835 15.162 -16.177 1.00 0.00 H new ATOM 1412 N CYS A 49 10.072 15.982 -14.367 1.00 0.00 N ATOM 1413 CA CYS A 49 10.305 17.178 -13.576 1.00 0.00 C ATOM 1414 C CYS A 49 10.204 18.393 -14.499 1.00 0.00 C ATOM 1415 O CYS A 49 11.057 18.593 -15.363 1.00 0.00 O ATOM 1416 CB CYS A 49 11.650 17.122 -12.848 1.00 0.00 C ATOM 1417 SG CYS A 49 11.786 18.520 -11.675 1.00 0.00 S ATOM 0 H CYS A 49 10.825 15.295 -14.334 1.00 0.00 H new ATOM 0 HA CYS A 49 9.548 17.254 -12.796 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.744 16.177 -12.313 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.466 17.162 -13.570 1.00 0.00 H new ATOM 0 HG CYS A 49 11.341 18.154 -10.510 1.00 0.00 H new ATOM 1422 N THR A 50 9.154 19.173 -14.287 1.00 0.00 N ATOM 1423 CA THR A 50 8.932 20.363 -15.089 1.00 0.00 C ATOM 1424 C THR A 50 9.825 21.508 -14.606 1.00 0.00 C ATOM 1425 O THR A 50 9.748 22.621 -15.124 1.00 0.00 O ATOM 1426 CB THR A 50 7.439 20.695 -15.040 1.00 0.00 C ATOM 1427 OG1 THR A 50 7.310 21.841 -15.876 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.994 21.187 -13.661 1.00 0.00 C ATOM 0 H THR A 50 8.448 19.003 -13.571 1.00 0.00 H new ATOM 0 HA THR A 50 9.209 20.195 -16.130 1.00 0.00 H new ATOM 0 HB THR A 50 6.862 19.812 -15.314 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.181 22.280 -15.965 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.927 21.409 -13.681 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.191 20.414 -12.918 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.547 22.089 -13.401 1.00 0.00 H new