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 140:sc= -1.4 USER MOD Set 1.2: A 39 CYS SG : rot -54:sc= -3.59! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -8.94! C(o=-14!,f=-13!) USER MOD Set 1.4: A 49 CYS SG : rot 92:sc= 0.0039 USER MOD Set 2.1: A 15 CYS SG : rot 166:sc= -1.16 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.386 K(o=-4.5,f=-11!) USER MOD Set 2.3: A 18 CYS SG : rot -65:sc= -1.6 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -2.11 K(o=-4.5,f=-13!) USER MOD Set 2.5: A 28 CYS SG : rot 83:sc= -0.0596 USER MOD Single : A 5 ASN : amide:sc= -0.0125 X(o=-0.012,f=0) USER MOD Single : A 8 ASN : amide:sc= -13! C(o=-13!,f=-16!) USER MOD Single : A 9 GLN : amide:sc= -12.5! C(o=-13!,f=-13!) 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= -1.9 K(o=-1.9,f=-0.073) 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= -2.02! K(o=-2!,f=-0.94) 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 -28:sc= 0.884 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.191 -9.913 -3.513 1.00 0.00 N ATOM 714 CA ASN A 5 7.790 -8.881 -4.342 1.00 0.00 C ATOM 715 C ASN A 5 8.546 -7.894 -3.451 1.00 0.00 C ATOM 716 O ASN A 5 9.363 -7.114 -3.938 1.00 0.00 O ATOM 717 CB ASN A 5 6.719 -8.100 -5.108 1.00 0.00 C ATOM 718 CG ASN A 5 7.216 -7.713 -6.503 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.377 -8.541 -7.384 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.450 -6.413 -6.652 1.00 0.00 N ATOM 0 HA ASN A 5 8.461 -9.365 -5.051 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.815 -8.704 -5.194 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.451 -7.202 -4.551 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.785 -6.054 -7.546 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.294 -5.774 -5.872 1.00 0.00 H new ATOM 727 N PHE A 6 8.250 -7.962 -2.161 1.00 0.00 N ATOM 728 CA PHE A 6 8.893 -7.084 -1.198 1.00 0.00 C ATOM 729 C PHE A 6 10.411 -7.279 -1.208 1.00 0.00 C ATOM 730 O PHE A 6 11.152 -6.434 -0.706 1.00 0.00 O ATOM 731 CB PHE A 6 8.350 -7.460 0.182 1.00 0.00 C ATOM 732 CG PHE A 6 9.171 -6.903 1.346 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.383 -7.443 1.644 1.00 0.00 C ATOM 734 CD2 PHE A 6 8.689 -5.866 2.083 1.00 0.00 C ATOM 735 CE1 PHE A 6 11.145 -6.925 2.726 1.00 0.00 C ATOM 736 CE2 PHE A 6 9.450 -5.349 3.164 1.00 0.00 C ATOM 737 CZ PHE A 6 10.663 -5.888 3.461 1.00 0.00 C ATOM 0 H PHE A 6 7.573 -8.612 -1.760 1.00 0.00 H new ATOM 0 HA PHE A 6 8.686 -6.043 -1.446 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.325 -7.100 0.268 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.314 -8.546 0.263 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.766 -8.265 1.058 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.727 -5.436 1.846 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.107 -7.355 2.964 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.066 -4.528 3.751 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.243 -5.492 4.281 1.00 0.00 H new ATOM 747 N ARG A 7 10.828 -8.397 -1.782 1.00 0.00 N ATOM 748 CA ARG A 7 12.244 -8.714 -1.863 1.00 0.00 C ATOM 749 C ARG A 7 12.982 -7.643 -2.669 1.00 0.00 C ATOM 750 O ARG A 7 14.212 -7.599 -2.671 1.00 0.00 O ATOM 751 CB ARG A 7 12.467 -10.078 -2.516 1.00 0.00 C ATOM 752 CG ARG A 7 13.295 -10.992 -1.609 1.00 0.00 C ATOM 753 CD ARG A 7 13.287 -12.432 -2.128 1.00 0.00 C ATOM 754 NE ARG A 7 13.292 -12.437 -3.608 1.00 0.00 N ATOM 755 CZ ARG A 7 12.177 -12.468 -4.368 1.00 0.00 C ATOM 756 NH1 ARG A 7 10.956 -12.496 -3.793 1.00 0.00 N ATOM 757 NH2 ARG A 7 12.298 -12.470 -5.682 1.00 0.00 N ATOM 0 H ARG A 7 10.210 -9.095 -2.196 1.00 0.00 H new ATOM 0 HA ARG A 7 12.636 -8.743 -0.846 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.505 -10.545 -2.728 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.977 -9.949 -3.471 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.320 -10.626 -1.556 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.894 -10.965 -0.596 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.158 -12.968 -1.751 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.406 -12.956 -1.757 1.00 0.00 H new ATOM 0 HE ARG A 7 14.194 -12.416 -4.083 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.871 -12.494 -2.777 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.119 -12.519 -4.375 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.224 -12.448 -6.109 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.465 -12.493 -6.271 1.00 0.00 H new ATOM 770 N ASN A 8 12.200 -6.805 -3.335 1.00 0.00 N ATOM 771 CA ASN A 8 12.764 -5.738 -4.144 1.00 0.00 C ATOM 772 C ASN A 8 13.663 -4.862 -3.269 1.00 0.00 C ATOM 773 O ASN A 8 14.549 -4.175 -3.775 1.00 0.00 O ATOM 774 CB ASN A 8 11.663 -4.851 -4.729 1.00 0.00 C ATOM 775 CG ASN A 8 10.815 -4.227 -3.621 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.450 -4.867 -2.648 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.522 -2.945 -3.820 1.00 0.00 N ATOM 0 H ASN A 8 11.181 -6.844 -3.331 1.00 0.00 H new ATOM 0 HA ASN A 8 13.330 -6.193 -4.957 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.110 -4.064 -5.337 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.028 -5.442 -5.389 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.960 -2.438 -3.136 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.859 -2.469 -4.656 1.00 0.00 H new ATOM 784 N GLN A 9 13.403 -4.914 -1.970 1.00 0.00 N ATOM 785 CA GLN A 9 14.178 -4.133 -1.021 1.00 0.00 C ATOM 786 C GLN A 9 15.650 -4.546 -1.070 1.00 0.00 C ATOM 787 O GLN A 9 16.507 -3.873 -0.499 1.00 0.00 O ATOM 788 CB GLN A 9 13.616 -4.277 0.395 1.00 0.00 C ATOM 789 CG GLN A 9 12.629 -3.150 0.710 1.00 0.00 C ATOM 790 CD GLN A 9 11.322 -3.708 1.276 1.00 0.00 C ATOM 791 OE1 GLN A 9 10.962 -4.855 1.064 1.00 0.00 O ATOM 792 NE2 GLN A 9 10.632 -2.836 2.006 1.00 0.00 N ATOM 0 H GLN A 9 12.667 -5.484 -1.553 1.00 0.00 H new ATOM 0 HA GLN A 9 14.106 -3.082 -1.301 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.117 -5.241 0.496 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.432 -4.263 1.117 1.00 0.00 H new ATOM 0 HG2 GLN A 9 13.075 -2.461 1.427 1.00 0.00 H new ATOM 0 HG3 GLN A 9 12.423 -2.579 -0.195 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.990 -1.891 2.145 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.745 -3.112 2.427 1.00 0.00 H new ATOM 801 N ARG A 10 15.899 -5.651 -1.757 1.00 0.00 N ATOM 802 CA ARG A 10 17.254 -6.161 -1.888 1.00 0.00 C ATOM 803 C ARG A 10 18.075 -5.255 -2.807 1.00 0.00 C ATOM 804 O ARG A 10 19.278 -5.460 -2.974 1.00 0.00 O ATOM 805 CB ARG A 10 17.254 -7.583 -2.454 1.00 0.00 C ATOM 806 CG ARG A 10 16.842 -7.588 -3.927 1.00 0.00 C ATOM 807 CD ARG A 10 17.859 -8.350 -4.779 1.00 0.00 C ATOM 808 NE ARG A 10 18.766 -7.398 -5.459 1.00 0.00 N ATOM 809 CZ ARG A 10 19.986 -7.053 -4.997 1.00 0.00 C ATOM 810 NH1 ARG A 10 20.456 -7.578 -3.846 1.00 0.00 N ATOM 811 NH2 ARG A 10 20.711 -6.192 -5.687 1.00 0.00 N ATOM 0 H ARG A 10 15.186 -6.207 -2.229 1.00 0.00 H new ATOM 0 HA ARG A 10 17.700 -6.177 -0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.247 -8.020 -2.349 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.569 -8.207 -1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.859 -8.047 -4.032 1.00 0.00 H new ATOM 0 HG3 ARG A 10 16.756 -6.563 -4.288 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.436 -9.029 -4.151 1.00 0.00 H new ATOM 0 HD3 ARG A 10 17.341 -8.962 -5.517 1.00 0.00 H new ATOM 0 HE ARG A 10 18.449 -6.976 -6.332 1.00 0.00 H new ATOM 0 HH11 ARG A 10 19.888 -8.241 -3.318 1.00 0.00 H new ATOM 0 HH12 ARG A 10 21.379 -7.312 -3.504 1.00 0.00 H new ATOM 0 HH21 ARG A 10 20.347 -5.799 -6.555 1.00 0.00 H new ATOM 0 HH22 ARG A 10 21.635 -5.920 -5.352 1.00 0.00 H new ATOM 824 N LYS A 11 17.396 -4.271 -3.378 1.00 0.00 N ATOM 825 CA LYS A 11 18.049 -3.332 -4.274 1.00 0.00 C ATOM 826 C LYS A 11 17.779 -1.904 -3.795 1.00 0.00 C ATOM 827 O LYS A 11 17.545 -1.008 -4.604 1.00 0.00 O ATOM 828 CB LYS A 11 17.619 -3.587 -5.721 1.00 0.00 C ATOM 829 CG LYS A 11 18.327 -2.626 -6.679 1.00 0.00 C ATOM 830 CD LYS A 11 18.340 -3.184 -8.104 1.00 0.00 C ATOM 831 CE LYS A 11 18.137 -2.069 -9.130 1.00 0.00 C ATOM 832 NZ LYS A 11 19.359 -1.243 -9.247 1.00 0.00 N ATOM 0 H LYS A 11 16.400 -4.104 -3.237 1.00 0.00 H new ATOM 0 HA LYS A 11 19.129 -3.475 -4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.848 -4.616 -5.997 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.539 -3.466 -5.810 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.824 -1.659 -6.668 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.350 -2.457 -6.341 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.288 -3.688 -8.292 1.00 0.00 H new ATOM 0 HD3 LYS A 11 17.554 -3.931 -8.213 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.888 -2.500 -10.100 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.295 -1.443 -8.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 19.204 -0.491 -9.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 19.579 -0.817 -8.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 20.154 -1.840 -9.551 1.00 0.00 H new ATOM 845 N THR A 12 17.822 -1.738 -2.481 1.00 0.00 N ATOM 846 CA THR A 12 17.585 -0.434 -1.885 1.00 0.00 C ATOM 847 C THR A 12 16.516 0.326 -2.672 1.00 0.00 C ATOM 848 O THR A 12 16.703 1.494 -3.011 1.00 0.00 O ATOM 849 CB THR A 12 18.924 0.302 -1.810 1.00 0.00 C ATOM 850 OG1 THR A 12 18.711 1.313 -0.829 1.00 0.00 O ATOM 851 CG2 THR A 12 19.235 1.083 -3.089 1.00 0.00 C ATOM 0 H THR A 12 18.017 -2.484 -1.813 1.00 0.00 H new ATOM 0 HA THR A 12 17.192 -0.527 -0.872 1.00 0.00 H new ATOM 0 HB THR A 12 19.722 -0.416 -1.619 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.531 1.837 -0.716 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.196 1.587 -2.983 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.277 0.396 -3.934 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.454 1.824 -3.262 1.00 0.00 H new ATOM 859 N VAL A 13 15.419 -0.365 -2.939 1.00 0.00 N ATOM 860 CA VAL A 13 14.320 0.230 -3.681 1.00 0.00 C ATOM 861 C VAL A 13 14.154 1.689 -3.252 1.00 0.00 C ATOM 862 O VAL A 13 14.542 2.064 -2.147 1.00 0.00 O ATOM 863 CB VAL A 13 13.048 -0.599 -3.486 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.136 -1.924 -4.245 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.768 -0.834 -2.001 1.00 0.00 C ATOM 0 H VAL A 13 15.267 -1.333 -2.655 1.00 0.00 H new ATOM 0 HA VAL A 13 14.533 0.227 -4.750 1.00 0.00 H new ATOM 0 HB VAL A 13 12.213 -0.032 -3.897 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.220 -2.494 -4.090 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.264 -1.726 -5.309 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.987 -2.498 -3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.859 -1.425 -1.891 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.605 -1.369 -1.553 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.640 0.125 -1.499 1.00 0.00 H new ATOM 875 N LYS A 14 13.578 2.475 -4.151 1.00 0.00 N ATOM 876 CA LYS A 14 13.356 3.885 -3.881 1.00 0.00 C ATOM 877 C LYS A 14 11.858 4.133 -3.687 1.00 0.00 C ATOM 878 O LYS A 14 11.039 3.642 -4.463 1.00 0.00 O ATOM 879 CB LYS A 14 13.986 4.746 -4.977 1.00 0.00 C ATOM 880 CG LYS A 14 13.133 4.726 -6.247 1.00 0.00 C ATOM 881 CD LYS A 14 14.003 4.513 -7.489 1.00 0.00 C ATOM 882 CE LYS A 14 14.032 5.770 -8.360 1.00 0.00 C ATOM 883 NZ LYS A 14 14.327 5.418 -9.766 1.00 0.00 N ATOM 0 H LYS A 14 13.258 2.161 -5.067 1.00 0.00 H new ATOM 0 HA LYS A 14 13.850 4.178 -2.955 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.093 5.771 -4.623 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.988 4.380 -5.201 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.390 3.931 -6.178 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.587 5.665 -6.338 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.017 4.252 -7.187 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.617 3.674 -8.068 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.072 6.283 -8.301 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.787 6.462 -7.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.343 6.282 -10.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.253 4.948 -9.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.592 4.775 -10.125 1.00 0.00 H new ATOM 896 N CYS A 15 11.547 4.895 -2.650 1.00 0.00 N ATOM 897 CA CYS A 15 10.162 5.215 -2.344 1.00 0.00 C ATOM 898 C CYS A 15 9.644 6.176 -3.416 1.00 0.00 C ATOM 899 O CYS A 15 10.070 7.328 -3.481 1.00 0.00 O ATOM 900 CB CYS A 15 10.012 5.794 -0.936 1.00 0.00 C ATOM 901 SG CYS A 15 8.244 6.076 -0.561 1.00 0.00 S ATOM 0 H CYS A 15 12.230 5.301 -2.010 1.00 0.00 H new ATOM 0 HA CYS A 15 9.564 4.304 -2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.443 5.110 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.563 6.731 -0.859 1.00 0.00 H new ATOM 0 HG CYS A 15 8.097 6.269 0.716 1.00 0.00 H new ATOM 906 N PHE A 16 8.731 5.666 -4.232 1.00 0.00 N ATOM 907 CA PHE A 16 8.151 6.465 -5.298 1.00 0.00 C ATOM 908 C PHE A 16 7.142 7.472 -4.741 1.00 0.00 C ATOM 909 O PHE A 16 6.470 8.167 -5.499 1.00 0.00 O ATOM 910 CB PHE A 16 7.424 5.499 -6.235 1.00 0.00 C ATOM 911 CG PHE A 16 8.350 4.754 -7.199 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.303 5.435 -7.891 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.220 3.410 -7.364 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.161 4.743 -8.785 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.080 2.719 -8.259 1.00 0.00 C ATOM 916 CZ PHE A 16 10.031 3.401 -8.951 1.00 0.00 C ATOM 0 H PHE A 16 8.380 4.710 -4.176 1.00 0.00 H new ATOM 0 HA PHE A 16 8.933 7.022 -5.814 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.877 4.771 -5.636 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.686 6.055 -6.813 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.407 6.502 -7.760 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.464 2.869 -6.815 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.918 5.284 -9.334 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.978 1.652 -8.390 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.683 2.876 -9.633 1.00 0.00 H new ATOM 926 N ASN A 17 7.068 7.518 -3.418 1.00 0.00 N ATOM 927 CA ASN A 17 6.153 8.428 -2.750 1.00 0.00 C ATOM 928 C ASN A 17 6.913 9.685 -2.322 1.00 0.00 C ATOM 929 O ASN A 17 6.608 10.784 -2.781 1.00 0.00 O ATOM 930 CB ASN A 17 5.556 7.786 -1.497 1.00 0.00 C ATOM 931 CG ASN A 17 4.201 8.410 -1.154 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.471 8.882 -2.011 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.907 8.386 0.143 1.00 0.00 N ATOM 0 H ASN A 17 7.627 6.939 -2.791 1.00 0.00 H new ATOM 0 HA ASN A 17 5.351 8.673 -3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.437 6.714 -1.655 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.241 7.911 -0.658 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.025 8.778 0.473 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.563 7.975 0.807 1.00 0.00 H new ATOM 940 N CYS A 18 7.887 9.480 -1.448 1.00 0.00 N ATOM 941 CA CYS A 18 8.693 10.583 -0.953 1.00 0.00 C ATOM 942 C CYS A 18 9.916 10.730 -1.860 1.00 0.00 C ATOM 943 O CYS A 18 10.300 11.844 -2.214 1.00 0.00 O ATOM 944 CB CYS A 18 9.088 10.383 0.511 1.00 0.00 C ATOM 945 SG CYS A 18 10.051 8.836 0.692 1.00 0.00 S ATOM 0 H CYS A 18 8.136 8.566 -1.070 1.00 0.00 H new ATOM 0 HA CYS A 18 8.110 11.503 -0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.679 11.232 0.856 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.195 10.341 1.135 1.00 0.00 H new ATOM 0 HG CYS A 18 9.295 7.818 0.404 1.00 0.00 H new ATOM 950 N GLY A 19 10.494 9.590 -2.211 1.00 0.00 N ATOM 951 CA GLY A 19 11.666 9.578 -3.069 1.00 0.00 C ATOM 952 C GLY A 19 12.925 9.238 -2.272 1.00 0.00 C ATOM 953 O GLY A 19 14.024 9.661 -2.630 1.00 0.00 O ATOM 0 H GLY A 19 10.172 8.668 -1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.529 8.849 -3.868 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.784 10.552 -3.543 1.00 0.00 H new ATOM 957 N LYS A 20 12.726 8.479 -1.205 1.00 0.00 N ATOM 958 CA LYS A 20 13.834 8.077 -0.354 1.00 0.00 C ATOM 959 C LYS A 20 14.089 6.579 -0.529 1.00 0.00 C ATOM 960 O LYS A 20 13.150 5.786 -0.569 1.00 0.00 O ATOM 961 CB LYS A 20 13.571 8.491 1.096 1.00 0.00 C ATOM 962 CG LYS A 20 13.822 9.987 1.293 1.00 0.00 C ATOM 963 CD LYS A 20 13.579 10.397 2.747 1.00 0.00 C ATOM 964 CE LYS A 20 12.266 11.170 2.888 1.00 0.00 C ATOM 965 NZ LYS A 20 11.978 11.445 4.313 1.00 0.00 N ATOM 0 H LYS A 20 11.814 8.131 -0.910 1.00 0.00 H new ATOM 0 HA LYS A 20 14.748 8.592 -0.649 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.542 8.253 1.365 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.216 7.919 1.764 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.847 10.228 1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.167 10.559 0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.552 9.509 3.379 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.407 11.013 3.098 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.328 12.108 2.336 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.450 10.595 2.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 11.084 11.970 4.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.898 10.547 4.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.749 12.012 4.720 1.00 0.00 H new ATOM 978 N GLU A 21 15.365 6.236 -0.629 1.00 0.00 N ATOM 979 CA GLU A 21 15.756 4.848 -0.798 1.00 0.00 C ATOM 980 C GLU A 21 15.807 4.140 0.557 1.00 0.00 C ATOM 981 O GLU A 21 16.274 4.710 1.542 1.00 0.00 O ATOM 982 CB GLU A 21 17.100 4.742 -1.523 1.00 0.00 C ATOM 983 CG GLU A 21 16.900 4.633 -3.036 1.00 0.00 C ATOM 984 CD GLU A 21 17.810 5.612 -3.781 1.00 0.00 C ATOM 985 OE1 GLU A 21 19.004 5.332 -3.964 1.00 0.00 O ATOM 986 OE2 GLU A 21 17.236 6.696 -4.177 1.00 0.00 O ATOM 0 H GLU A 21 16.141 6.897 -0.596 1.00 0.00 H new ATOM 0 HA GLU A 21 15.006 4.353 -1.415 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.710 5.616 -1.295 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.645 3.870 -1.161 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.111 3.615 -3.362 1.00 0.00 H new ATOM 0 HG3 GLU A 21 15.859 4.838 -3.285 1.00 0.00 H new ATOM 994 N GLY A 22 15.319 2.909 0.565 1.00 0.00 N ATOM 995 CA GLY A 22 15.302 2.118 1.783 1.00 0.00 C ATOM 996 C GLY A 22 13.872 1.731 2.166 1.00 0.00 C ATOM 997 O GLY A 22 13.638 1.208 3.255 1.00 0.00 O ATOM 0 H GLY A 22 14.932 2.439 -0.254 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.901 1.218 1.645 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.759 2.684 2.595 1.00 0.00 H new ATOM 1001 N HIS A 23 12.954 2.002 1.250 1.00 0.00 N ATOM 1002 CA HIS A 23 11.554 1.689 1.479 1.00 0.00 C ATOM 1003 C HIS A 23 10.742 2.027 0.227 1.00 0.00 C ATOM 1004 O HIS A 23 11.183 2.814 -0.610 1.00 0.00 O ATOM 1005 CB HIS A 23 11.036 2.400 2.731 1.00 0.00 C ATOM 1006 CG HIS A 23 10.625 3.834 2.498 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.517 4.891 2.571 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.412 4.375 2.191 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.858 6.012 2.320 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.553 5.691 2.085 1.00 0.00 N ATOM 0 H HIS A 23 13.152 2.435 0.348 1.00 0.00 H new ATOM 0 HA HIS A 23 11.442 0.621 1.666 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.182 1.847 3.123 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.811 2.375 3.497 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.512 4.818 2.782 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.492 3.826 2.057 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.280 7.006 2.304 1.00 0.00 H new ATOM 1018 N ILE A 24 9.570 1.415 0.139 1.00 0.00 N ATOM 1019 CA ILE A 24 8.692 1.641 -0.997 1.00 0.00 C ATOM 1020 C ILE A 24 7.430 2.365 -0.525 1.00 0.00 C ATOM 1021 O ILE A 24 7.088 2.318 0.655 1.00 0.00 O ATOM 1022 CB ILE A 24 8.410 0.326 -1.726 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.324 -0.477 -1.006 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.694 -0.485 -1.912 1.00 0.00 C ATOM 1025 CD1 ILE A 24 6.857 -1.657 -1.862 1.00 0.00 C ATOM 0 H ILE A 24 9.208 0.763 0.835 1.00 0.00 H new ATOM 0 HA ILE A 24 9.176 2.287 -1.729 1.00 0.00 H new ATOM 0 HB ILE A 24 8.032 0.561 -2.721 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.708 -0.843 -0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.477 0.171 -0.780 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.465 -1.415 -2.433 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.408 0.093 -2.499 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.125 -0.712 -0.937 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.085 -2.211 -1.328 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.451 -1.286 -2.803 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.701 -2.315 -2.066 1.00 0.00 H new ATOM 1037 N ALA A 25 6.773 3.020 -1.471 1.00 0.00 N ATOM 1038 CA ALA A 25 5.556 3.754 -1.166 1.00 0.00 C ATOM 1039 C ALA A 25 4.611 2.856 -0.365 1.00 0.00 C ATOM 1040 O ALA A 25 3.934 3.322 0.550 1.00 0.00 O ATOM 1041 CB ALA A 25 4.922 4.254 -2.466 1.00 0.00 C ATOM 0 H ALA A 25 7.060 3.058 -2.449 1.00 0.00 H new ATOM 0 HA ALA A 25 5.778 4.628 -0.554 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.009 4.804 -2.238 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.622 4.910 -2.983 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.683 3.404 -3.105 1.00 0.00 H new ATOM 1047 N LYS A 26 4.597 1.585 -0.737 1.00 0.00 N ATOM 1048 CA LYS A 26 3.747 0.617 -0.065 1.00 0.00 C ATOM 1049 C LYS A 26 4.113 0.569 1.421 1.00 0.00 C ATOM 1050 O LYS A 26 3.232 0.558 2.280 1.00 0.00 O ATOM 1051 CB LYS A 26 3.827 -0.743 -0.761 1.00 0.00 C ATOM 1052 CG LYS A 26 3.531 -0.611 -2.256 1.00 0.00 C ATOM 1053 CD LYS A 26 2.058 -0.901 -2.551 1.00 0.00 C ATOM 1054 CE LYS A 26 1.879 -2.313 -3.114 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.443 -2.623 -3.289 1.00 0.00 N ATOM 0 H LYS A 26 5.161 1.203 -1.496 1.00 0.00 H new ATOM 0 HA LYS A 26 2.702 0.920 -0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.820 -1.170 -0.619 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.116 -1.431 -0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.782 0.395 -2.593 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.161 -1.301 -2.817 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.472 -0.793 -1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.675 -0.170 -3.264 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.394 -2.397 -4.071 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.335 -3.040 -2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.340 -3.584 -3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.040 -2.562 -2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.018 -1.940 -3.949 1.00 0.00 H new ATOM 1068 N ASN A 27 5.412 0.544 1.677 1.00 0.00 N ATOM 1069 CA ASN A 27 5.905 0.498 3.043 1.00 0.00 C ATOM 1070 C ASN A 27 6.161 1.923 3.537 1.00 0.00 C ATOM 1071 O ASN A 27 6.686 2.119 4.632 1.00 0.00 O ATOM 1072 CB ASN A 27 7.221 -0.276 3.129 1.00 0.00 C ATOM 1073 CG ASN A 27 6.986 -1.779 2.964 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.269 -2.578 3.841 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.455 -2.118 1.793 1.00 0.00 N ATOM 0 H ASN A 27 6.139 0.555 0.961 1.00 0.00 H new ATOM 0 HA ASN A 27 5.154 -0.001 3.655 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.905 0.076 2.356 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.699 -0.082 4.089 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.261 -3.098 1.586 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.242 -1.398 1.102 1.00 0.00 H new ATOM 1082 N CYS A 28 5.778 2.881 2.706 1.00 0.00 N ATOM 1083 CA CYS A 28 5.960 4.282 3.044 1.00 0.00 C ATOM 1084 C CYS A 28 4.837 4.696 3.996 1.00 0.00 C ATOM 1085 O CYS A 28 3.677 4.343 3.785 1.00 0.00 O ATOM 1086 CB CYS A 28 6.003 5.165 1.794 1.00 0.00 C ATOM 1087 SG CYS A 28 6.338 6.900 2.266 1.00 0.00 S ATOM 0 H CYS A 28 5.342 2.714 1.799 1.00 0.00 H new ATOM 0 HA CYS A 28 6.922 4.417 3.538 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.776 4.809 1.113 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.055 5.101 1.261 1.00 0.00 H new ATOM 0 HG CYS A 28 7.618 7.070 2.412 1.00 0.00 H new ATOM 1092 N ARG A 29 5.220 5.439 5.024 1.00 0.00 N ATOM 1093 CA ARG A 29 4.258 5.905 6.010 1.00 0.00 C ATOM 1094 C ARG A 29 3.457 7.084 5.454 1.00 0.00 C ATOM 1095 O ARG A 29 2.290 7.264 5.799 1.00 0.00 O ATOM 1096 CB ARG A 29 4.958 6.334 7.300 1.00 0.00 C ATOM 1097 CG ARG A 29 4.971 5.197 8.323 1.00 0.00 C ATOM 1098 CD ARG A 29 3.907 5.417 9.401 1.00 0.00 C ATOM 1099 NE ARG A 29 4.490 6.153 10.544 1.00 0.00 N ATOM 1100 CZ ARG A 29 3.763 6.726 11.527 1.00 0.00 C ATOM 1101 NH1 ARG A 29 2.415 6.653 11.511 1.00 0.00 N ATOM 1102 NH2 ARG A 29 4.388 7.358 12.501 1.00 0.00 N ATOM 0 H ARG A 29 6.182 5.730 5.196 1.00 0.00 H new ATOM 0 HA ARG A 29 3.584 5.078 6.234 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.980 6.640 7.078 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.450 7.201 7.722 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.792 4.247 7.819 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.955 5.131 8.787 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.068 5.977 8.987 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.515 4.457 9.738 1.00 0.00 H new ATOM 0 HE ARG A 29 5.506 6.233 10.593 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.940 6.163 10.753 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.872 7.088 12.257 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.407 7.409 12.505 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.853 7.796 13.251 1.00 0.00 H new ATOM 1115 N ALA A 30 4.117 7.858 4.604 1.00 0.00 N ATOM 1116 CA ALA A 30 3.481 9.014 3.998 1.00 0.00 C ATOM 1117 C ALA A 30 2.253 8.560 3.206 1.00 0.00 C ATOM 1118 O ALA A 30 2.182 7.412 2.769 1.00 0.00 O ATOM 1119 CB ALA A 30 4.496 9.756 3.125 1.00 0.00 C ATOM 0 H ALA A 30 5.085 7.706 4.321 1.00 0.00 H new ATOM 0 HA ALA A 30 3.140 9.709 4.765 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.019 10.624 2.670 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.334 10.084 3.740 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.859 9.090 2.343 1.00 0.00 H new ATOM 1125 N PRO A 31 1.293 9.508 3.040 1.00 0.00 N ATOM 1126 CA PRO A 31 0.072 9.216 2.308 1.00 0.00 C ATOM 1127 C PRO A 31 0.333 9.169 0.801 1.00 0.00 C ATOM 1128 O PRO A 31 1.282 9.780 0.313 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.899 10.317 2.708 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.045 11.437 3.281 1.00 0.00 C ATOM 1131 CD PRO A 31 1.343 10.878 3.543 1.00 0.00 C ATOM 0 HA PRO A 31 -0.337 8.235 2.548 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.472 10.664 1.848 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.616 9.956 3.445 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.006 12.273 2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.484 11.818 4.203 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.108 11.461 3.029 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.585 10.901 4.606 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.526 8.437 0.107 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.399 8.302 -1.334 1.00 0.00 C ATOM 1141 C ARG A 32 -0.407 9.679 -2.000 1.00 0.00 C ATOM 1142 O ARG A 32 -1.448 10.330 -2.077 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.539 7.459 -1.910 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.008 6.425 -2.905 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.708 5.097 -2.207 1.00 0.00 C ATOM 1146 NE ARG A 32 0.698 5.074 -1.745 1.00 0.00 N ATOM 1147 CZ ARG A 32 1.087 5.386 -0.490 1.00 0.00 C ATOM 1148 NH1 ARG A 32 0.176 5.747 0.440 1.00 0.00 N ATOM 1149 NH2 ARG A 32 2.371 5.332 -0.185 1.00 0.00 N ATOM 0 H ARG A 32 -1.312 7.932 0.516 1.00 0.00 H new ATOM 0 HA ARG A 32 0.548 7.802 -1.538 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.066 6.953 -1.101 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.262 8.108 -2.405 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.741 6.267 -3.696 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.103 6.803 -3.380 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.380 4.962 -1.360 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.888 4.268 -2.892 1.00 0.00 H new ATOM 0 HE ARG A 32 1.418 4.806 -2.416 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.814 5.785 0.196 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.478 5.981 1.386 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.052 5.058 -0.893 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.681 5.565 0.758 1.00 0.00 H new ATOM 1162 N LYS A 33 0.767 10.084 -2.463 1.00 0.00 N ATOM 1163 CA LYS A 33 0.909 11.373 -3.119 1.00 0.00 C ATOM 1164 C LYS A 33 1.643 11.186 -4.448 1.00 0.00 C ATOM 1165 O LYS A 33 1.950 10.060 -4.839 1.00 0.00 O ATOM 1166 CB LYS A 33 1.578 12.380 -2.182 1.00 0.00 C ATOM 1167 CG LYS A 33 0.784 13.685 -2.122 1.00 0.00 C ATOM 1168 CD LYS A 33 1.704 14.897 -2.281 1.00 0.00 C ATOM 1169 CE LYS A 33 1.285 16.031 -1.344 1.00 0.00 C ATOM 1170 NZ LYS A 33 2.400 16.987 -1.156 1.00 0.00 N ATOM 0 H LYS A 33 1.629 9.542 -2.397 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.070 11.792 -3.352 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.659 11.953 -1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.592 12.583 -2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.029 13.692 -2.908 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.254 13.749 -1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.733 14.607 -2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.677 15.245 -3.314 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.419 16.550 -1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.983 15.621 -0.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.099 17.750 -0.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.216 16.492 -0.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.670 17.391 -2.076 1.00 0.00 H new ATOM 1183 N LYS A 34 1.905 12.305 -5.107 1.00 0.00 N ATOM 1184 CA LYS A 34 2.598 12.278 -6.383 1.00 0.00 C ATOM 1185 C LYS A 34 3.412 13.564 -6.544 1.00 0.00 C ATOM 1186 O LYS A 34 3.264 14.277 -7.536 1.00 0.00 O ATOM 1187 CB LYS A 34 1.610 12.029 -7.524 1.00 0.00 C ATOM 1188 CG LYS A 34 0.660 13.217 -7.696 1.00 0.00 C ATOM 1189 CD LYS A 34 -0.746 12.744 -8.069 1.00 0.00 C ATOM 1190 CE LYS A 34 -1.111 13.177 -9.490 1.00 0.00 C ATOM 1191 NZ LYS A 34 -2.519 13.634 -9.547 1.00 0.00 N ATOM 0 H LYS A 34 1.649 13.237 -4.781 1.00 0.00 H new ATOM 0 HA LYS A 34 3.303 11.448 -6.416 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.156 11.858 -8.452 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.035 11.125 -7.321 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.621 13.793 -6.771 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.041 13.883 -8.470 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.801 11.658 -7.990 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.470 13.152 -7.363 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.448 13.980 -9.813 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.964 12.345 -10.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.751 13.924 -10.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -3.148 12.858 -9.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.648 14.441 -8.904 1.00 0.00 H new ATOM 1204 N GLY A 35 4.254 13.821 -5.553 1.00 0.00 N ATOM 1205 CA GLY A 35 5.091 15.009 -5.572 1.00 0.00 C ATOM 1206 C GLY A 35 6.497 14.680 -6.077 1.00 0.00 C ATOM 1207 O GLY A 35 7.153 13.779 -5.556 1.00 0.00 O ATOM 0 H GLY A 35 4.374 13.227 -4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.639 15.767 -6.212 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.150 15.433 -4.569 1.00 0.00 H new ATOM 1211 N CYS A 36 6.919 15.427 -7.086 1.00 0.00 N ATOM 1212 CA CYS A 36 8.235 15.226 -7.668 1.00 0.00 C ATOM 1213 C CYS A 36 9.284 15.482 -6.584 1.00 0.00 C ATOM 1214 O CYS A 36 9.382 16.591 -6.060 1.00 0.00 O ATOM 1215 CB CYS A 36 8.453 16.116 -8.895 1.00 0.00 C ATOM 1216 SG CYS A 36 10.215 16.077 -9.389 1.00 0.00 S ATOM 0 H CYS A 36 6.372 16.173 -7.516 1.00 0.00 H new ATOM 0 HA CYS A 36 8.325 14.200 -8.024 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.828 15.773 -9.719 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.152 17.139 -8.671 1.00 0.00 H new ATOM 0 HG CYS A 36 10.301 16.039 -10.686 1.00 0.00 H new ATOM 1221 N TRP A 37 10.040 14.439 -6.279 1.00 0.00 N ATOM 1222 CA TRP A 37 11.077 14.535 -5.266 1.00 0.00 C ATOM 1223 C TRP A 37 12.324 15.131 -5.923 1.00 0.00 C ATOM 1224 O TRP A 37 13.444 14.714 -5.630 1.00 0.00 O ATOM 1225 CB TRP A 37 11.336 13.176 -4.614 1.00 0.00 C ATOM 1226 CG TRP A 37 10.375 12.076 -5.066 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.103 11.883 -4.687 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.660 11.016 -6.004 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.551 10.783 -5.309 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.527 10.239 -6.136 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.835 10.725 -6.717 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.459 9.119 -6.973 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.751 9.603 -7.550 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.618 8.810 -7.694 1.00 0.00 C ATOM 0 H TRP A 37 9.955 13.521 -6.716 1.00 0.00 H new ATOM 0 HA TRP A 37 10.763 15.191 -4.454 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.357 12.866 -4.837 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.265 13.284 -3.532 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.577 12.511 -3.983 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.601 10.433 -5.185 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.732 11.320 -6.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.561 8.525 -7.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.628 9.335 -8.121 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.632 7.959 -8.359 1.00 0.00 H new ATOM 1245 N LYS A 38 12.090 16.097 -6.798 1.00 0.00 N ATOM 1246 CA LYS A 38 13.180 16.754 -7.499 1.00 0.00 C ATOM 1247 C LYS A 38 12.986 18.270 -7.427 1.00 0.00 C ATOM 1248 O LYS A 38 13.913 19.001 -7.082 1.00 0.00 O ATOM 1249 CB LYS A 38 13.300 16.216 -8.927 1.00 0.00 C ATOM 1250 CG LYS A 38 14.753 15.868 -9.260 1.00 0.00 C ATOM 1251 CD LYS A 38 15.624 17.124 -9.292 1.00 0.00 C ATOM 1252 CE LYS A 38 16.781 17.015 -8.297 1.00 0.00 C ATOM 1253 NZ LYS A 38 18.071 17.294 -8.968 1.00 0.00 N ATOM 0 H LYS A 38 11.160 16.441 -7.038 1.00 0.00 H new ATOM 0 HA LYS A 38 14.132 16.531 -7.018 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.675 15.330 -9.040 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.929 16.960 -9.632 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.142 15.170 -8.519 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.798 15.365 -10.226 1.00 0.00 H new ATOM 0 HD2 LYS A 38 16.017 17.272 -10.298 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.017 17.998 -9.055 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.631 17.718 -7.478 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.800 16.016 -7.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.845 17.216 -8.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 18.219 16.607 -9.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 18.056 18.256 -9.363 1.00 0.00 H new ATOM 1266 N CYS A 39 11.777 18.696 -7.759 1.00 0.00 N ATOM 1267 CA CYS A 39 11.450 20.112 -7.736 1.00 0.00 C ATOM 1268 C CYS A 39 10.483 20.363 -6.578 1.00 0.00 C ATOM 1269 O CYS A 39 10.502 21.431 -5.968 1.00 0.00 O ATOM 1270 CB CYS A 39 10.874 20.581 -9.073 1.00 0.00 C ATOM 1271 SG CYS A 39 9.463 19.518 -9.555 1.00 0.00 S ATOM 0 H CYS A 39 11.011 18.086 -8.046 1.00 0.00 H new ATOM 0 HA CYS A 39 12.358 20.695 -7.582 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.548 21.618 -8.994 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.645 20.547 -9.843 1.00 0.00 H new ATOM 0 HG CYS A 39 9.837 18.273 -9.553 1.00 0.00 H new ATOM 1276 N GLY A 40 9.659 19.361 -6.309 1.00 0.00 N ATOM 1277 CA GLY A 40 8.685 19.460 -5.235 1.00 0.00 C ATOM 1278 C GLY A 40 7.314 19.871 -5.775 1.00 0.00 C ATOM 1279 O GLY A 40 6.488 20.408 -5.038 1.00 0.00 O ATOM 0 H GLY A 40 9.646 18.476 -6.816 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.605 18.502 -4.722 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.023 20.189 -4.498 1.00 0.00 H new ATOM 1283 N LYS A 41 7.112 19.602 -7.057 1.00 0.00 N ATOM 1284 CA LYS A 41 5.855 19.936 -7.703 1.00 0.00 C ATOM 1285 C LYS A 41 4.944 18.707 -7.704 1.00 0.00 C ATOM 1286 O LYS A 41 5.339 17.637 -8.166 1.00 0.00 O ATOM 1287 CB LYS A 41 6.107 20.517 -9.095 1.00 0.00 C ATOM 1288 CG LYS A 41 5.345 21.830 -9.288 1.00 0.00 C ATOM 1289 CD LYS A 41 4.099 21.620 -10.153 1.00 0.00 C ATOM 1290 CE LYS A 41 3.800 22.863 -10.993 1.00 0.00 C ATOM 1291 NZ LYS A 41 3.643 22.500 -12.419 1.00 0.00 N ATOM 0 H LYS A 41 7.799 19.156 -7.665 1.00 0.00 H new ATOM 0 HA LYS A 41 5.336 20.716 -7.147 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.175 20.688 -9.234 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.798 19.798 -9.854 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.055 22.232 -8.317 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.997 22.567 -9.756 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.247 20.761 -10.808 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.244 21.392 -9.516 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.891 23.343 -10.632 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.608 23.587 -10.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.440 23.355 -12.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.521 22.062 -12.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.857 21.827 -12.521 1.00 0.00 H new ATOM 1304 N GLU A 42 3.741 18.900 -7.183 1.00 0.00 N ATOM 1305 CA GLU A 42 2.772 17.820 -7.119 1.00 0.00 C ATOM 1306 C GLU A 42 1.986 17.733 -8.429 1.00 0.00 C ATOM 1307 O GLU A 42 1.311 18.687 -8.816 1.00 0.00 O ATOM 1308 CB GLU A 42 1.830 17.999 -5.926 1.00 0.00 C ATOM 1309 CG GLU A 42 1.010 19.283 -6.063 1.00 0.00 C ATOM 1310 CD GLU A 42 -0.485 18.971 -6.166 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -0.860 17.841 -6.514 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -1.268 19.951 -5.868 1.00 0.00 O ATOM 0 H GLU A 42 3.416 19.788 -6.801 1.00 0.00 H new ATOM 0 HA GLU A 42 3.311 16.883 -6.978 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.161 17.142 -5.855 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.408 18.029 -5.003 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.192 19.928 -5.204 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.332 19.832 -6.948 1.00 0.00 H new ATOM 1320 N GLY A 43 2.100 16.583 -9.075 1.00 0.00 N ATOM 1321 CA GLY A 43 1.409 16.360 -10.334 1.00 0.00 C ATOM 1322 C GLY A 43 2.285 15.567 -11.307 1.00 0.00 C ATOM 1323 O GLY A 43 1.832 14.585 -11.895 1.00 0.00 O ATOM 0 H GLY A 43 2.661 15.795 -8.751 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.480 15.820 -10.152 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.139 17.317 -10.779 1.00 0.00 H new ATOM 1327 N HIS A 44 3.521 16.021 -11.446 1.00 0.00 N ATOM 1328 CA HIS A 44 4.463 15.366 -12.337 1.00 0.00 C ATOM 1329 C HIS A 44 5.439 14.518 -11.518 1.00 0.00 C ATOM 1330 O HIS A 44 5.402 14.535 -10.289 1.00 0.00 O ATOM 1331 CB HIS A 44 5.170 16.389 -13.228 1.00 0.00 C ATOM 1332 CG HIS A 44 6.270 17.154 -12.531 1.00 0.00 C ATOM 1333 ND1 HIS A 44 6.086 18.421 -12.005 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.568 16.817 -12.279 1.00 0.00 C ATOM 1335 CE1 HIS A 44 7.228 18.819 -11.464 1.00 0.00 C ATOM 1336 NE2 HIS A 44 8.146 17.824 -11.635 1.00 0.00 N ATOM 0 H HIS A 44 3.892 16.835 -10.956 1.00 0.00 H new ATOM 0 HA HIS A 44 3.927 14.695 -13.009 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.591 15.874 -14.092 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.433 17.097 -13.607 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.045 15.888 -12.556 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.402 19.765 -10.973 1.00 0.00 H new ATOM 0 HE2 HIS A 44 9.116 17.850 -11.320 1.00 0.00 H new ATOM 1344 N GLN A 45 6.291 13.798 -12.234 1.00 0.00 N ATOM 1345 CA GLN A 45 7.275 12.945 -11.590 1.00 0.00 C ATOM 1346 C GLN A 45 8.679 13.273 -12.103 1.00 0.00 C ATOM 1347 O GLN A 45 8.828 13.915 -13.141 1.00 0.00 O ATOM 1348 CB GLN A 45 6.943 11.467 -11.804 1.00 0.00 C ATOM 1349 CG GLN A 45 7.192 11.054 -13.255 1.00 0.00 C ATOM 1350 CD GLN A 45 6.085 10.125 -13.759 1.00 0.00 C ATOM 1351 OE1 GLN A 45 4.903 10.368 -13.571 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.531 9.053 -14.405 1.00 0.00 N ATOM 0 H GLN A 45 6.320 13.788 -13.254 1.00 0.00 H new ATOM 0 HA GLN A 45 7.248 13.137 -10.517 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.551 10.854 -11.138 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.901 11.283 -11.544 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.242 11.941 -13.886 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.156 10.552 -13.334 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.534 8.911 -14.527 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.871 8.372 -14.779 1.00 0.00 H new ATOM 1361 N MET A 46 9.671 12.816 -11.353 1.00 0.00 N ATOM 1362 CA MET A 46 11.056 13.053 -11.719 1.00 0.00 C ATOM 1363 C MET A 46 11.319 12.636 -13.167 1.00 0.00 C ATOM 1364 O MET A 46 11.941 13.377 -13.928 1.00 0.00 O ATOM 1365 CB MET A 46 11.974 12.261 -10.785 1.00 0.00 C ATOM 1366 CG MET A 46 13.421 12.741 -10.902 1.00 0.00 C ATOM 1367 SD MET A 46 14.496 11.675 -9.956 1.00 0.00 S ATOM 1368 CE MET A 46 15.888 11.571 -11.069 1.00 0.00 C ATOM 0 H MET A 46 9.542 12.283 -10.493 1.00 0.00 H new ATOM 0 HA MET A 46 11.260 14.120 -11.625 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.633 12.370 -9.755 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.918 11.200 -11.028 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.728 12.745 -11.948 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.503 13.766 -10.542 1.00 0.00 H new ATOM 0 HE1 MET A 46 16.658 10.937 -10.630 1.00 0.00 H new ATOM 0 HE2 MET A 46 15.564 11.144 -12.018 1.00 0.00 H new ATOM 0 HE3 MET A 46 16.293 12.569 -11.240 1.00 0.00 H new ATOM 1378 N LYS A 47 10.833 11.451 -13.505 1.00 0.00 N ATOM 1379 CA LYS A 47 11.007 10.927 -14.850 1.00 0.00 C ATOM 1380 C LYS A 47 10.481 11.945 -15.862 1.00 0.00 C ATOM 1381 O LYS A 47 11.001 12.048 -16.972 1.00 0.00 O ATOM 1382 CB LYS A 47 10.361 9.545 -14.974 1.00 0.00 C ATOM 1383 CG LYS A 47 10.364 9.067 -16.427 1.00 0.00 C ATOM 1384 CD LYS A 47 9.132 9.578 -17.176 1.00 0.00 C ATOM 1385 CE LYS A 47 8.053 8.498 -17.259 1.00 0.00 C ATOM 1386 NZ LYS A 47 7.539 8.384 -18.643 1.00 0.00 N ATOM 0 H LYS A 47 10.319 10.839 -12.872 1.00 0.00 H new ATOM 0 HA LYS A 47 12.065 10.780 -15.067 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.900 8.831 -14.351 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.337 9.584 -14.602 1.00 0.00 H new ATOM 0 HG2 LYS A 47 11.268 9.416 -16.926 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.385 7.978 -16.455 1.00 0.00 H new ATOM 0 HD2 LYS A 47 8.733 10.457 -16.670 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.417 9.890 -18.181 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.463 7.541 -16.937 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.235 8.739 -16.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.807 7.646 -18.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.130 9.294 -18.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.319 8.132 -19.283 1.00 0.00 H new ATOM 1399 N ASP A 48 9.456 12.673 -15.444 1.00 0.00 N ATOM 1400 CA ASP A 48 8.853 13.679 -16.300 1.00 0.00 C ATOM 1401 C ASP A 48 8.999 15.054 -15.645 1.00 0.00 C ATOM 1402 O ASP A 48 8.114 15.900 -15.767 1.00 0.00 O ATOM 1403 CB ASP A 48 7.362 13.408 -16.505 1.00 0.00 C ATOM 1404 CG ASP A 48 7.015 12.609 -17.764 1.00 0.00 C ATOM 1405 OD1 ASP A 48 7.774 11.723 -18.186 1.00 0.00 O ATOM 1406 OD2 ASP A 48 5.900 12.933 -18.325 1.00 0.00 O ATOM 0 H ASP A 48 9.028 12.586 -14.522 1.00 0.00 H new ATOM 0 HA ASP A 48 9.360 13.648 -17.264 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.983 12.870 -15.636 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.837 14.362 -16.543 1.00 0.00 H new ATOM 1412 N CYS A 49 10.120 15.233 -14.963 1.00 0.00 N ATOM 1413 CA CYS A 49 10.392 16.491 -14.288 1.00 0.00 C ATOM 1414 C CYS A 49 10.377 17.610 -15.331 1.00 0.00 C ATOM 1415 O CYS A 49 11.257 17.676 -16.188 1.00 0.00 O ATOM 1416 CB CYS A 49 11.714 16.445 -13.519 1.00 0.00 C ATOM 1417 SG CYS A 49 11.883 17.940 -12.476 1.00 0.00 S ATOM 0 H CYS A 49 10.851 14.528 -14.863 1.00 0.00 H new ATOM 0 HA CYS A 49 9.620 16.681 -13.543 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.751 15.551 -12.897 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.549 16.382 -14.217 1.00 0.00 H new ATOM 0 HG CYS A 49 11.404 17.699 -11.292 1.00 0.00 H new ATOM 1422 N THR A 50 9.368 18.462 -15.224 1.00 0.00 N ATOM 1423 CA THR A 50 9.227 19.574 -16.148 1.00 0.00 C ATOM 1424 C THR A 50 10.266 20.656 -15.843 1.00 0.00 C ATOM 1425 O THR A 50 10.343 21.663 -16.545 1.00 0.00 O ATOM 1426 CB THR A 50 7.784 20.077 -16.067 1.00 0.00 C ATOM 1427 OG1 THR A 50 7.729 21.130 -17.025 1.00 0.00 O ATOM 1428 CG2 THR A 50 7.479 20.767 -14.735 1.00 0.00 C ATOM 0 H THR A 50 8.640 18.404 -14.511 1.00 0.00 H new ATOM 0 HA THR A 50 9.420 19.262 -17.174 1.00 0.00 H new ATOM 0 HB THR A 50 7.099 19.241 -16.208 1.00 0.00 H new ATOM 0 HG1 THR A 50 8.618 21.531 -17.122 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.443 21.105 -14.729 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.636 20.064 -13.917 1.00 0.00 H new ATOM 0 HG23 THR A 50 8.141 21.624 -14.609 1.00 0.00 H new