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 146:sc= -1.85 USER MOD Set 1.2: A 39 CYS SG : rot -51:sc= -5.13! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -10.8! C(o=-18!,f=-21!) USER MOD Set 1.4: A 49 CYS SG : rot -160:sc= -0.061 USER MOD Set 2.1: A 15 CYS SG : rot 165:sc= -0.0873! USER MOD Set 2.2: A 17 ASN : amide:sc= -0.304 K(o=-3.4,f=-9.3!) USER MOD Set 2.3: A 18 CYS SG : rot -66:sc= -2.39! USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.614 K(o=-3.4,f=-11!) USER MOD Set 2.5: A 28 CYS SG : rot 76:sc= 0.0258 USER MOD Single : A 5 ASN : amide:sc=-0.00799 X(o=-0.008,f=-0.00025) USER MOD Single : A 8 ASN : amide:sc= -11.9! C(o=-12!,f=-14!) USER MOD Single : A 9 GLN : amide:sc= -1.77 K(o=-1.8,f=-2.9!) 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= -1.56 K(o=-1.6,f=-0.93) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.103 K(o=-0.1,f=-1.9!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0444) USER MOD Single : A 50 THR OG1 : rot -28:sc= 0.916 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.428 -10.274 -3.249 1.00 0.00 N ATOM 714 CA ASN A 5 7.978 -9.218 -4.083 1.00 0.00 C ATOM 715 C ASN A 5 8.710 -8.205 -3.200 1.00 0.00 C ATOM 716 O ASN A 5 9.488 -7.392 -3.696 1.00 0.00 O ATOM 717 CB ASN A 5 6.870 -8.476 -4.834 1.00 0.00 C ATOM 718 CG ASN A 5 7.360 -8.000 -6.203 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.638 -8.780 -7.098 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.449 -6.677 -6.315 1.00 0.00 N ATOM 0 HA ASN A 5 8.658 -9.676 -4.802 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.009 -9.132 -4.960 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.536 -7.621 -4.246 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.766 -6.259 -7.190 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.200 -6.081 -5.526 1.00 0.00 H new ATOM 727 N PHE A 6 8.435 -8.288 -1.906 1.00 0.00 N ATOM 728 CA PHE A 6 9.058 -7.390 -0.950 1.00 0.00 C ATOM 729 C PHE A 6 10.580 -7.545 -0.962 1.00 0.00 C ATOM 730 O PHE A 6 11.300 -6.683 -0.461 1.00 0.00 O ATOM 731 CB PHE A 6 8.530 -7.773 0.433 1.00 0.00 C ATOM 732 CG PHE A 6 9.056 -6.891 1.567 1.00 0.00 C ATOM 733 CD1 PHE A 6 10.322 -7.066 2.034 1.00 0.00 C ATOM 734 CD2 PHE A 6 8.258 -5.932 2.109 1.00 0.00 C ATOM 735 CE1 PHE A 6 10.810 -6.248 3.086 1.00 0.00 C ATOM 736 CE2 PHE A 6 8.747 -5.113 3.162 1.00 0.00 C ATOM 737 CZ PHE A 6 10.013 -5.288 3.628 1.00 0.00 C ATOM 0 H PHE A 6 7.789 -8.964 -1.498 1.00 0.00 H new ATOM 0 HA PHE A 6 8.823 -6.356 -1.204 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.441 -7.722 0.422 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.798 -8.809 0.639 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.956 -7.828 1.604 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.253 -5.793 1.739 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.815 -6.388 3.457 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.114 -4.351 3.592 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.385 -4.665 4.428 1.00 0.00 H new ATOM 747 N ARG A 7 11.025 -8.651 -1.540 1.00 0.00 N ATOM 748 CA ARG A 7 12.449 -8.930 -1.625 1.00 0.00 C ATOM 749 C ARG A 7 13.157 -7.839 -2.430 1.00 0.00 C ATOM 750 O ARG A 7 14.385 -7.773 -2.448 1.00 0.00 O ATOM 751 CB ARG A 7 12.706 -10.287 -2.281 1.00 0.00 C ATOM 752 CG ARG A 7 11.959 -10.403 -3.613 1.00 0.00 C ATOM 753 CD ARG A 7 12.937 -10.434 -4.789 1.00 0.00 C ATOM 754 NE ARG A 7 12.695 -9.278 -5.679 1.00 0.00 N ATOM 755 CZ ARG A 7 11.745 -9.247 -6.640 1.00 0.00 C ATOM 756 NH1 ARG A 7 10.941 -10.312 -6.841 1.00 0.00 N ATOM 757 NH2 ARG A 7 11.617 -8.161 -7.378 1.00 0.00 N ATOM 0 H ARG A 7 10.425 -9.364 -1.954 1.00 0.00 H new ATOM 0 HA ARG A 7 12.844 -8.950 -0.609 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.775 -10.418 -2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.387 -11.085 -1.611 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.352 -11.308 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.276 -9.561 -3.726 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.963 -10.411 -4.420 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.819 -11.363 -5.346 1.00 0.00 H new ATOM 0 HE ARG A 7 13.282 -8.452 -5.560 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.048 -11.148 -6.266 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.226 -10.281 -7.568 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.230 -7.361 -7.219 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.905 -8.121 -8.107 1.00 0.00 H new ATOM 770 N ASN A 8 12.352 -7.010 -3.079 1.00 0.00 N ATOM 771 CA ASN A 8 12.886 -5.925 -3.884 1.00 0.00 C ATOM 772 C ASN A 8 13.777 -5.038 -3.012 1.00 0.00 C ATOM 773 O ASN A 8 14.627 -4.312 -3.523 1.00 0.00 O ATOM 774 CB ASN A 8 11.763 -5.055 -4.451 1.00 0.00 C ATOM 775 CG ASN A 8 10.959 -4.395 -3.328 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.693 -4.983 -2.292 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.590 -3.145 -3.589 1.00 0.00 N ATOM 0 H ASN A 8 11.334 -7.068 -3.063 1.00 0.00 H new ATOM 0 HA ASN A 8 13.453 -6.363 -4.706 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.185 -4.288 -5.100 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.102 -5.665 -5.067 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.051 -2.618 -2.902 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.846 -2.712 -4.477 1.00 0.00 H new ATOM 784 N GLN A 9 13.550 -5.126 -1.709 1.00 0.00 N ATOM 785 CA GLN A 9 14.321 -4.341 -0.761 1.00 0.00 C ATOM 786 C GLN A 9 15.798 -4.735 -0.821 1.00 0.00 C ATOM 787 O GLN A 9 16.647 -4.066 -0.235 1.00 0.00 O ATOM 788 CB GLN A 9 13.769 -4.497 0.658 1.00 0.00 C ATOM 789 CG GLN A 9 12.509 -3.652 0.852 1.00 0.00 C ATOM 790 CD GLN A 9 12.415 -3.131 2.288 1.00 0.00 C ATOM 791 OE1 GLN A 9 13.391 -3.057 3.015 1.00 0.00 O ATOM 792 NE2 GLN A 9 11.186 -2.777 2.655 1.00 0.00 N ATOM 0 H GLN A 9 12.843 -5.729 -1.288 1.00 0.00 H new ATOM 0 HA GLN A 9 14.235 -3.290 -1.036 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.541 -5.545 0.850 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.527 -4.198 1.382 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.519 -2.813 0.157 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.627 -4.249 0.619 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.412 -2.864 1.996 1.00 0.00 H new ATOM 0 HE22 GLN A 9 11.018 -2.418 3.595 1.00 0.00 H new ATOM 801 N ARG A 10 16.059 -5.820 -1.535 1.00 0.00 N ATOM 802 CA ARG A 10 17.418 -6.313 -1.680 1.00 0.00 C ATOM 803 C ARG A 10 18.198 -5.436 -2.663 1.00 0.00 C ATOM 804 O ARG A 10 19.385 -5.661 -2.895 1.00 0.00 O ATOM 805 CB ARG A 10 17.430 -7.759 -2.176 1.00 0.00 C ATOM 806 CG ARG A 10 17.092 -7.831 -3.666 1.00 0.00 C ATOM 807 CD ARG A 10 16.474 -9.184 -4.024 1.00 0.00 C ATOM 808 NE ARG A 10 16.692 -9.478 -5.457 1.00 0.00 N ATOM 809 CZ ARG A 10 16.055 -8.847 -6.466 1.00 0.00 C ATOM 810 NH1 ARG A 10 15.151 -7.878 -6.205 1.00 0.00 N ATOM 811 NH2 ARG A 10 16.329 -9.191 -7.711 1.00 0.00 N ATOM 0 H ARG A 10 15.352 -6.372 -2.020 1.00 0.00 H new ATOM 0 HA ARG A 10 17.891 -6.275 -0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 10 18.412 -8.199 -2.001 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.710 -8.348 -1.607 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.398 -7.031 -3.924 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.995 -7.672 -4.255 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.918 -9.969 -3.412 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.406 -9.175 -3.805 1.00 0.00 H new ATOM 0 HE ARG A 10 17.367 -10.204 -5.698 1.00 0.00 H new ATOM 0 HH11 ARG A 10 14.946 -7.619 -5.240 1.00 0.00 H new ATOM 0 HH12 ARG A 10 14.674 -7.406 -6.973 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.013 -9.924 -7.899 1.00 0.00 H new ATOM 0 HH22 ARG A 10 15.856 -8.724 -8.485 1.00 0.00 H new ATOM 824 N LYS A 11 17.498 -4.457 -3.216 1.00 0.00 N ATOM 825 CA LYS A 11 18.110 -3.546 -4.170 1.00 0.00 C ATOM 826 C LYS A 11 17.831 -2.104 -3.742 1.00 0.00 C ATOM 827 O LYS A 11 17.579 -1.242 -4.582 1.00 0.00 O ATOM 828 CB LYS A 11 17.643 -3.867 -5.591 1.00 0.00 C ATOM 829 CG LYS A 11 18.368 -2.992 -6.616 1.00 0.00 C ATOM 830 CD LYS A 11 18.200 -3.550 -8.030 1.00 0.00 C ATOM 831 CE LYS A 11 17.563 -2.512 -8.957 1.00 0.00 C ATOM 832 NZ LYS A 11 18.603 -1.645 -9.555 1.00 0.00 N ATOM 0 H LYS A 11 16.513 -4.274 -3.022 1.00 0.00 H new ATOM 0 HA LYS A 11 19.193 -3.673 -4.178 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.828 -4.919 -5.810 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.567 -3.709 -5.669 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.976 -1.976 -6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.428 -2.936 -6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.171 -3.848 -8.425 1.00 0.00 H new ATOM 0 HD3 LYS A 11 17.579 -4.446 -8.000 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.003 -3.015 -9.745 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.851 -1.904 -8.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 18.154 -0.946 -10.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 19.120 -1.151 -8.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 19.266 -2.227 -10.105 1.00 0.00 H new ATOM 845 N THR A 12 17.884 -1.887 -2.436 1.00 0.00 N ATOM 846 CA THR A 12 17.641 -0.563 -1.887 1.00 0.00 C ATOM 847 C THR A 12 16.564 0.160 -2.697 1.00 0.00 C ATOM 848 O THR A 12 16.739 1.317 -3.076 1.00 0.00 O ATOM 849 CB THR A 12 18.975 0.184 -1.846 1.00 0.00 C ATOM 850 OG1 THR A 12 18.738 1.268 -0.951 1.00 0.00 O ATOM 851 CG2 THR A 12 19.306 0.864 -3.176 1.00 0.00 C ATOM 0 H THR A 12 18.092 -2.605 -1.742 1.00 0.00 H new ATOM 0 HA THR A 12 17.254 -0.621 -0.870 1.00 0.00 H new ATOM 0 HB THR A 12 19.773 -0.511 -1.586 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.553 1.805 -0.864 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.263 1.380 -3.093 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.366 0.113 -3.964 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.525 1.584 -3.420 1.00 0.00 H new ATOM 859 N VAL A 13 15.472 -0.552 -2.939 1.00 0.00 N ATOM 860 CA VAL A 13 14.366 0.008 -3.696 1.00 0.00 C ATOM 861 C VAL A 13 14.197 1.484 -3.328 1.00 0.00 C ATOM 862 O VAL A 13 14.574 1.902 -2.235 1.00 0.00 O ATOM 863 CB VAL A 13 13.100 -0.817 -3.460 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.180 -2.164 -4.181 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.842 -1.009 -1.964 1.00 0.00 C ATOM 0 H VAL A 13 15.330 -1.512 -2.624 1.00 0.00 H new ATOM 0 HA VAL A 13 14.572 -0.038 -4.765 1.00 0.00 H new ATOM 0 HB VAL A 13 12.258 -0.265 -3.877 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.267 -2.730 -3.996 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.293 -1.997 -5.252 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.037 -2.726 -3.809 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.936 -1.599 -1.824 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.687 -1.529 -1.513 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.719 -0.036 -1.488 1.00 0.00 H new ATOM 875 N LYS A 14 13.628 2.232 -4.264 1.00 0.00 N ATOM 876 CA LYS A 14 13.404 3.652 -4.051 1.00 0.00 C ATOM 877 C LYS A 14 11.909 3.903 -3.849 1.00 0.00 C ATOM 878 O LYS A 14 11.076 3.254 -4.480 1.00 0.00 O ATOM 879 CB LYS A 14 14.016 4.466 -5.192 1.00 0.00 C ATOM 880 CG LYS A 14 13.060 4.541 -6.386 1.00 0.00 C ATOM 881 CD LYS A 14 13.799 4.261 -7.697 1.00 0.00 C ATOM 882 CE LYS A 14 13.704 5.457 -8.645 1.00 0.00 C ATOM 883 NZ LYS A 14 15.056 5.926 -9.023 1.00 0.00 N ATOM 0 H LYS A 14 13.316 1.881 -5.170 1.00 0.00 H new ATOM 0 HA LYS A 14 13.908 3.987 -3.145 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.247 5.472 -4.843 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.957 4.013 -5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.254 3.819 -6.257 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.600 5.528 -6.427 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.846 4.040 -7.489 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.376 3.378 -8.176 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.146 5.177 -9.539 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.153 6.266 -8.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.974 6.739 -9.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.576 6.212 -8.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.570 5.157 -9.499 1.00 0.00 H new ATOM 896 N CYS A 15 11.614 4.845 -2.966 1.00 0.00 N ATOM 897 CA CYS A 15 10.233 5.189 -2.671 1.00 0.00 C ATOM 898 C CYS A 15 9.729 6.129 -3.769 1.00 0.00 C ATOM 899 O CYS A 15 10.231 7.242 -3.918 1.00 0.00 O ATOM 900 CB CYS A 15 10.089 5.809 -1.279 1.00 0.00 C ATOM 901 SG CYS A 15 8.324 6.137 -0.921 1.00 0.00 S ATOM 0 H CYS A 15 12.308 5.381 -2.445 1.00 0.00 H new ATOM 0 HA CYS A 15 9.624 4.285 -2.658 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.502 5.136 -0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.658 6.737 -1.224 1.00 0.00 H new ATOM 0 HG CYS A 15 8.173 6.359 0.351 1.00 0.00 H new ATOM 906 N PHE A 16 8.742 5.646 -4.509 1.00 0.00 N ATOM 907 CA PHE A 16 8.164 6.428 -5.588 1.00 0.00 C ATOM 908 C PHE A 16 7.132 7.423 -5.052 1.00 0.00 C ATOM 909 O PHE A 16 6.366 8.004 -5.821 1.00 0.00 O ATOM 910 CB PHE A 16 7.464 5.445 -6.529 1.00 0.00 C ATOM 911 CG PHE A 16 8.406 4.754 -7.518 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.358 5.477 -8.169 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.291 3.419 -7.749 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.231 4.835 -9.086 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.163 2.778 -8.666 1.00 0.00 C ATOM 916 CZ PHE A 16 10.115 3.500 -9.317 1.00 0.00 C ATOM 0 H PHE A 16 8.328 4.722 -4.382 1.00 0.00 H new ATOM 0 HA PHE A 16 8.945 6.993 -6.097 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.958 4.685 -5.933 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.694 5.978 -7.087 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.449 6.538 -7.988 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.535 2.846 -7.234 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.988 5.408 -9.601 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.071 1.717 -8.847 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.778 3.013 -10.017 1.00 0.00 H new ATOM 926 N ASN A 17 7.145 7.591 -3.738 1.00 0.00 N ATOM 927 CA ASN A 17 6.221 8.507 -3.091 1.00 0.00 C ATOM 928 C ASN A 17 6.985 9.741 -2.610 1.00 0.00 C ATOM 929 O ASN A 17 6.570 10.870 -2.866 1.00 0.00 O ATOM 930 CB ASN A 17 5.563 7.854 -1.873 1.00 0.00 C ATOM 931 CG ASN A 17 4.224 8.520 -1.551 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.548 9.062 -2.411 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.880 8.450 -0.269 1.00 0.00 N ATOM 0 H ASN A 17 7.781 7.108 -3.103 1.00 0.00 H new ATOM 0 HA ASN A 17 5.453 8.779 -3.815 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.408 6.792 -2.064 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.227 7.929 -1.012 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.003 8.865 0.047 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.493 7.981 0.399 1.00 0.00 H new ATOM 940 N CYS A 18 8.089 9.486 -1.923 1.00 0.00 N ATOM 941 CA CYS A 18 8.914 10.563 -1.405 1.00 0.00 C ATOM 942 C CYS A 18 10.159 10.681 -2.287 1.00 0.00 C ATOM 943 O CYS A 18 10.598 11.786 -2.601 1.00 0.00 O ATOM 944 CB CYS A 18 9.277 10.341 0.066 1.00 0.00 C ATOM 945 SG CYS A 18 10.160 8.750 0.259 1.00 0.00 S ATOM 0 H CYS A 18 8.431 8.548 -1.713 1.00 0.00 H new ATOM 0 HA CYS A 18 8.356 11.499 -1.437 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.903 11.159 0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.374 10.342 0.676 1.00 0.00 H new ATOM 0 HG CYS A 18 9.354 7.770 -0.023 1.00 0.00 H new ATOM 950 N GLY A 19 10.691 9.527 -2.662 1.00 0.00 N ATOM 951 CA GLY A 19 11.876 9.488 -3.503 1.00 0.00 C ATOM 952 C GLY A 19 13.122 9.157 -2.678 1.00 0.00 C ATOM 953 O GLY A 19 14.226 9.581 -3.017 1.00 0.00 O ATOM 0 H GLY A 19 10.324 8.612 -2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.746 8.742 -4.287 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.008 10.451 -3.997 1.00 0.00 H new ATOM 957 N LYS A 20 12.903 8.401 -1.612 1.00 0.00 N ATOM 958 CA LYS A 20 13.995 8.009 -0.736 1.00 0.00 C ATOM 959 C LYS A 20 14.278 6.516 -0.920 1.00 0.00 C ATOM 960 O LYS A 20 13.353 5.717 -1.054 1.00 0.00 O ATOM 961 CB LYS A 20 13.690 8.402 0.710 1.00 0.00 C ATOM 962 CG LYS A 20 14.684 9.451 1.214 1.00 0.00 C ATOM 963 CD LYS A 20 14.187 10.867 0.913 1.00 0.00 C ATOM 964 CE LYS A 20 13.760 11.581 2.197 1.00 0.00 C ATOM 965 NZ LYS A 20 12.574 12.432 1.946 1.00 0.00 N ATOM 0 H LYS A 20 11.986 8.050 -1.335 1.00 0.00 H new ATOM 0 HA LYS A 20 14.907 8.544 -1.001 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.676 8.795 0.778 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.733 7.519 1.348 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.829 9.333 2.288 1.00 0.00 H new ATOM 0 HG3 LYS A 20 15.654 9.294 0.742 1.00 0.00 H new ATOM 0 HD2 LYS A 20 14.975 11.436 0.421 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.346 10.822 0.221 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.532 10.847 2.970 1.00 0.00 H new ATOM 0 HE3 LYS A 20 14.581 12.192 2.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.297 12.910 2.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.804 13.144 1.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.787 11.841 1.610 1.00 0.00 H new ATOM 978 N GLU A 21 15.561 6.186 -0.922 1.00 0.00 N ATOM 979 CA GLU A 21 15.978 4.804 -1.088 1.00 0.00 C ATOM 980 C GLU A 21 15.957 4.078 0.259 1.00 0.00 C ATOM 981 O GLU A 21 16.462 4.594 1.254 1.00 0.00 O ATOM 982 CB GLU A 21 17.363 4.722 -1.733 1.00 0.00 C ATOM 983 CG GLU A 21 17.252 4.482 -3.240 1.00 0.00 C ATOM 984 CD GLU A 21 18.450 5.082 -3.980 1.00 0.00 C ATOM 985 OE1 GLU A 21 19.383 4.351 -4.345 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.389 6.356 -4.174 1.00 0.00 O ATOM 0 H GLU A 21 16.326 6.852 -0.811 1.00 0.00 H new ATOM 0 HA GLU A 21 15.273 4.310 -1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.910 5.646 -1.548 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.935 3.916 -1.274 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.196 3.412 -3.438 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.329 4.924 -3.615 1.00 0.00 H new ATOM 994 N GLY A 22 15.366 2.892 0.247 1.00 0.00 N ATOM 995 CA GLY A 22 15.272 2.090 1.454 1.00 0.00 C ATOM 996 C GLY A 22 13.882 1.466 1.592 1.00 0.00 C ATOM 997 O GLY A 22 13.757 0.291 1.933 1.00 0.00 O ATOM 0 H GLY A 22 14.947 2.467 -0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.027 1.304 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.484 2.711 2.325 1.00 0.00 H new ATOM 1001 N HIS A 23 12.873 2.278 1.317 1.00 0.00 N ATOM 1002 CA HIS A 23 11.497 1.821 1.405 1.00 0.00 C ATOM 1003 C HIS A 23 10.752 2.186 0.120 1.00 0.00 C ATOM 1004 O HIS A 23 11.176 3.073 -0.618 1.00 0.00 O ATOM 1005 CB HIS A 23 10.820 2.373 2.661 1.00 0.00 C ATOM 1006 CG HIS A 23 10.399 3.820 2.546 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.205 4.869 2.954 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.252 4.378 2.066 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.560 6.003 2.725 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.350 5.697 2.175 1.00 0.00 N ATOM 0 H HIS A 23 12.981 3.252 1.033 1.00 0.00 H new ATOM 0 HA HIS A 23 11.476 0.735 1.500 1.00 0.00 H new ATOM 0 HB2 HIS A 23 9.942 1.766 2.885 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.502 2.270 3.505 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.136 4.783 3.361 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.407 3.838 1.665 1.00 0.00 H new ATOM 0 HE1 HIS A 23 10.928 6.996 2.937 1.00 0.00 H new ATOM 1018 N ILE A 24 9.652 1.483 -0.108 1.00 0.00 N ATOM 1019 CA ILE A 24 8.843 1.721 -1.292 1.00 0.00 C ATOM 1020 C ILE A 24 7.548 2.428 -0.884 1.00 0.00 C ATOM 1021 O ILE A 24 7.131 2.349 0.271 1.00 0.00 O ATOM 1022 CB ILE A 24 8.617 0.416 -2.058 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.573 -0.456 -1.360 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.936 -0.329 -2.273 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.177 -1.646 -2.237 1.00 0.00 C ATOM 0 H ILE A 24 9.302 0.748 0.507 1.00 0.00 H new ATOM 0 HA ILE A 24 9.364 2.383 -1.984 1.00 0.00 H new ATOM 0 HB ILE A 24 8.222 0.663 -3.044 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.970 -0.816 -0.411 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.690 0.141 -1.130 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.747 -1.253 -2.820 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.619 0.298 -2.846 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.383 -0.564 -1.307 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.433 -2.250 -1.717 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.758 -1.283 -3.175 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.058 -2.254 -2.444 1.00 0.00 H new ATOM 1037 N ALA A 25 6.948 3.099 -1.855 1.00 0.00 N ATOM 1038 CA ALA A 25 5.709 3.819 -1.612 1.00 0.00 C ATOM 1039 C ALA A 25 4.727 2.903 -0.880 1.00 0.00 C ATOM 1040 O ALA A 25 3.962 3.358 -0.031 1.00 0.00 O ATOM 1041 CB ALA A 25 5.147 4.331 -2.941 1.00 0.00 C ATOM 0 H ALA A 25 7.296 3.160 -2.812 1.00 0.00 H new ATOM 0 HA ALA A 25 5.888 4.686 -0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.218 4.871 -2.759 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.870 5.000 -3.408 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.953 3.487 -3.603 1.00 0.00 H new ATOM 1047 N LYS A 26 4.780 1.627 -1.235 1.00 0.00 N ATOM 1048 CA LYS A 26 3.905 0.642 -0.622 1.00 0.00 C ATOM 1049 C LYS A 26 4.151 0.618 0.888 1.00 0.00 C ATOM 1050 O LYS A 26 3.206 0.623 1.675 1.00 0.00 O ATOM 1051 CB LYS A 26 4.077 -0.721 -1.296 1.00 0.00 C ATOM 1052 CG LYS A 26 3.873 -0.614 -2.808 1.00 0.00 C ATOM 1053 CD LYS A 26 2.421 -0.914 -3.188 1.00 0.00 C ATOM 1054 CE LYS A 26 2.207 -2.414 -3.398 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.763 -2.723 -3.491 1.00 0.00 N ATOM 0 H LYS A 26 5.416 1.253 -1.940 1.00 0.00 H new ATOM 0 HA LYS A 26 2.860 0.915 -0.771 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.073 -1.111 -1.086 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.362 -1.430 -0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.141 0.387 -3.145 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.538 -1.311 -3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.755 -0.554 -2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.161 -0.375 -4.099 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.713 -2.736 -4.308 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.652 -2.970 -2.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.635 -3.745 -3.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.289 -2.434 -2.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.349 -2.207 -4.293 1.00 0.00 H new ATOM 1068 N ASN A 27 5.426 0.591 1.246 1.00 0.00 N ATOM 1069 CA ASN A 27 5.809 0.565 2.648 1.00 0.00 C ATOM 1070 C ASN A 27 6.132 1.987 3.110 1.00 0.00 C ATOM 1071 O ASN A 27 6.732 2.178 4.167 1.00 0.00 O ATOM 1072 CB ASN A 27 7.055 -0.298 2.863 1.00 0.00 C ATOM 1073 CG ASN A 27 6.737 -1.780 2.657 1.00 0.00 C ATOM 1074 OD1 ASN A 27 6.744 -2.578 3.580 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.459 -2.104 1.398 1.00 0.00 N ATOM 0 H ASN A 27 6.207 0.587 0.590 1.00 0.00 H new ATOM 0 HA ASN A 27 4.979 0.147 3.217 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.839 0.009 2.170 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.441 -0.142 3.870 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.234 -3.069 1.158 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.470 -1.387 0.672 1.00 0.00 H new ATOM 1082 N CYS A 28 5.723 2.947 2.295 1.00 0.00 N ATOM 1083 CA CYS A 28 5.961 4.347 2.607 1.00 0.00 C ATOM 1084 C CYS A 28 4.854 4.824 3.549 1.00 0.00 C ATOM 1085 O CYS A 28 3.684 4.502 3.351 1.00 0.00 O ATOM 1086 CB CYS A 28 6.044 5.202 1.341 1.00 0.00 C ATOM 1087 SG CYS A 28 6.363 6.948 1.787 1.00 0.00 S ATOM 0 H CYS A 28 5.228 2.784 1.418 1.00 0.00 H new ATOM 0 HA CYS A 28 6.927 4.454 3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.839 4.832 0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.113 5.126 0.779 1.00 0.00 H new ATOM 0 HG CYS A 28 7.612 7.090 2.117 1.00 0.00 H new ATOM 1092 N ARG A 29 5.264 5.586 4.553 1.00 0.00 N ATOM 1093 CA ARG A 29 4.321 6.112 5.525 1.00 0.00 C ATOM 1094 C ARG A 29 3.529 7.274 4.922 1.00 0.00 C ATOM 1095 O ARG A 29 2.350 7.449 5.224 1.00 0.00 O ATOM 1096 CB ARG A 29 5.041 6.595 6.786 1.00 0.00 C ATOM 1097 CG ARG A 29 4.050 6.833 7.926 1.00 0.00 C ATOM 1098 CD ARG A 29 4.300 5.861 9.082 1.00 0.00 C ATOM 1099 NE ARG A 29 3.503 4.630 8.890 1.00 0.00 N ATOM 1100 CZ ARG A 29 3.219 3.751 9.874 1.00 0.00 C ATOM 1101 NH1 ARG A 29 3.668 3.959 11.130 1.00 0.00 N ATOM 1102 NH2 ARG A 29 2.497 2.683 9.589 1.00 0.00 N ATOM 0 H ARG A 29 6.236 5.851 4.714 1.00 0.00 H new ATOM 0 HA ARG A 29 3.640 5.305 5.796 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.782 5.856 7.092 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.581 7.517 6.570 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.140 7.859 8.283 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.031 6.712 7.558 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.360 5.613 9.136 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.034 6.332 10.028 1.00 0.00 H new ATOM 0 HE ARG A 29 3.146 4.433 7.955 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.227 4.786 11.342 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.449 3.289 11.867 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.163 2.532 8.637 1.00 0.00 H new ATOM 0 HH22 ARG A 29 2.273 2.009 10.321 1.00 0.00 H new ATOM 1115 N ALA A 30 4.210 8.039 4.082 1.00 0.00 N ATOM 1116 CA ALA A 30 3.585 9.179 3.433 1.00 0.00 C ATOM 1117 C ALA A 30 2.328 8.715 2.694 1.00 0.00 C ATOM 1118 O ALA A 30 2.213 7.545 2.333 1.00 0.00 O ATOM 1119 CB ALA A 30 4.593 9.853 2.502 1.00 0.00 C ATOM 0 H ALA A 30 5.189 7.892 3.836 1.00 0.00 H new ATOM 0 HA ALA A 30 3.278 9.919 4.172 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.124 10.708 2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.453 10.191 3.080 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.922 9.141 1.745 1.00 0.00 H new ATOM 1125 N PRO A 31 1.394 9.681 2.486 1.00 0.00 N ATOM 1126 CA PRO A 31 0.150 9.382 1.796 1.00 0.00 C ATOM 1127 C PRO A 31 0.380 9.232 0.291 1.00 0.00 C ATOM 1128 O PRO A 31 1.275 9.862 -0.270 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.778 10.536 2.143 1.00 0.00 C ATOM 1130 CG PRO A 31 0.119 11.662 2.628 1.00 0.00 C ATOM 1131 CD PRO A 31 1.496 11.077 2.900 1.00 0.00 C ATOM 0 HA PRO A 31 -0.285 8.431 2.104 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.358 10.846 1.273 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.491 10.245 2.914 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.181 12.451 1.878 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.290 12.113 3.532 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.268 11.602 2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.760 11.159 3.954 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.445 8.394 -0.321 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.343 8.153 -1.750 1.00 0.00 C ATOM 1141 C ARG A 32 -0.414 9.474 -2.517 1.00 0.00 C ATOM 1142 O ARG A 32 -1.486 10.063 -2.648 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.461 7.228 -2.234 1.00 0.00 C ATOM 1144 CG ARG A 32 -0.913 6.146 -3.166 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.437 4.927 -2.371 1.00 0.00 C ATOM 1146 NE ARG A 32 0.965 5.119 -1.941 1.00 0.00 N ATOM 1147 CZ ARG A 32 1.329 5.550 -0.715 1.00 0.00 C ATOM 1148 NH1 ARG A 32 0.393 5.839 0.215 1.00 0.00 N ATOM 1149 NH2 ARG A 32 2.612 5.686 -0.438 1.00 0.00 N ATOM 0 H ARG A 32 -1.187 7.874 0.147 1.00 0.00 H new ATOM 0 HA ARG A 32 0.617 7.672 -1.938 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.949 6.762 -1.378 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.220 7.811 -2.755 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.686 5.844 -3.873 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.086 6.549 -3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.076 4.778 -1.500 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.518 4.029 -2.983 1.00 0.00 H new ATOM 0 HE ARG A 32 1.704 4.913 -2.614 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.597 5.732 -0.007 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.676 6.164 1.139 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.313 5.466 -1.146 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.903 6.011 0.484 1.00 0.00 H new ATOM 1162 N LYS A 33 0.741 9.902 -3.005 1.00 0.00 N ATOM 1163 CA LYS A 33 0.822 11.142 -3.757 1.00 0.00 C ATOM 1164 C LYS A 33 1.853 10.989 -4.878 1.00 0.00 C ATOM 1165 O LYS A 33 2.395 9.904 -5.083 1.00 0.00 O ATOM 1166 CB LYS A 33 1.102 12.319 -2.821 1.00 0.00 C ATOM 1167 CG LYS A 33 0.341 13.569 -3.266 1.00 0.00 C ATOM 1168 CD LYS A 33 -0.738 13.945 -2.247 1.00 0.00 C ATOM 1169 CE LYS A 33 -1.240 15.372 -2.483 1.00 0.00 C ATOM 1170 NZ LYS A 33 -1.660 15.989 -1.205 1.00 0.00 N ATOM 0 H LYS A 33 1.629 9.412 -2.894 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.134 11.362 -4.231 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.812 12.056 -1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.172 12.528 -2.804 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.037 14.399 -3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.118 13.393 -4.239 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.571 13.246 -2.319 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.336 13.859 -1.237 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.453 15.970 -2.941 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.078 15.359 -3.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.998 16.957 -1.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.426 15.426 -0.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.852 16.018 -0.551 1.00 0.00 H new ATOM 1183 N LYS A 34 2.093 12.091 -5.572 1.00 0.00 N ATOM 1184 CA LYS A 34 3.049 12.092 -6.667 1.00 0.00 C ATOM 1185 C LYS A 34 3.940 13.331 -6.558 1.00 0.00 C ATOM 1186 O LYS A 34 4.159 14.032 -7.545 1.00 0.00 O ATOM 1187 CB LYS A 34 2.327 11.970 -8.010 1.00 0.00 C ATOM 1188 CG LYS A 34 2.266 10.512 -8.468 1.00 0.00 C ATOM 1189 CD LYS A 34 1.993 10.421 -9.971 1.00 0.00 C ATOM 1190 CE LYS A 34 1.732 8.974 -10.394 1.00 0.00 C ATOM 1191 NZ LYS A 34 1.658 8.870 -11.869 1.00 0.00 N ATOM 0 H LYS A 34 1.643 12.989 -5.398 1.00 0.00 H new ATOM 0 HA LYS A 34 3.702 11.222 -6.603 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.317 12.370 -7.922 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.843 12.569 -8.760 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.207 10.014 -8.235 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.483 9.987 -7.920 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.132 11.039 -10.226 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.845 10.817 -10.524 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.527 8.330 -10.018 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.800 8.622 -9.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.480 7.881 -12.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.884 9.469 -12.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.557 9.186 -12.285 1.00 0.00 H new ATOM 1204 N GLY A 35 4.431 13.565 -5.349 1.00 0.00 N ATOM 1205 CA GLY A 35 5.293 14.707 -5.099 1.00 0.00 C ATOM 1206 C GLY A 35 6.675 14.496 -5.720 1.00 0.00 C ATOM 1207 O GLY A 35 7.347 13.509 -5.426 1.00 0.00 O ATOM 0 H GLY A 35 4.248 12.982 -4.532 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.838 15.608 -5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.393 14.864 -4.025 1.00 0.00 H new ATOM 1211 N CYS A 36 7.058 15.441 -6.566 1.00 0.00 N ATOM 1212 CA CYS A 36 8.348 15.373 -7.231 1.00 0.00 C ATOM 1213 C CYS A 36 9.443 15.405 -6.161 1.00 0.00 C ATOM 1214 O CYS A 36 9.494 16.328 -5.349 1.00 0.00 O ATOM 1215 CB CYS A 36 8.518 16.497 -8.254 1.00 0.00 C ATOM 1216 SG CYS A 36 10.247 16.544 -8.852 1.00 0.00 S ATOM 0 H CYS A 36 6.497 16.258 -6.806 1.00 0.00 H new ATOM 0 HA CYS A 36 8.419 14.443 -7.796 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.839 16.342 -9.092 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.255 17.454 -7.803 1.00 0.00 H new ATOM 0 HG CYS A 36 10.265 16.913 -10.098 1.00 0.00 H new ATOM 1221 N TRP A 37 10.289 14.386 -6.194 1.00 0.00 N ATOM 1222 CA TRP A 37 11.378 14.287 -5.238 1.00 0.00 C ATOM 1223 C TRP A 37 12.523 15.172 -5.732 1.00 0.00 C ATOM 1224 O TRP A 37 13.693 14.829 -5.570 1.00 0.00 O ATOM 1225 CB TRP A 37 11.796 12.829 -5.033 1.00 0.00 C ATOM 1226 CG TRP A 37 10.749 11.811 -5.491 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.480 11.690 -5.077 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.933 10.770 -6.473 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.837 10.651 -5.718 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.748 10.074 -6.594 1.00 0.00 C ATOM 1231 CE3 TRP A 37 12.065 10.429 -7.235 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.580 8.994 -7.468 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.880 9.346 -8.103 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.694 8.634 -8.237 1.00 0.00 C ATOM 0 H TRP A 37 10.242 13.622 -6.868 1.00 0.00 H new ATOM 0 HA TRP A 37 11.063 14.641 -4.257 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.725 12.648 -5.574 1.00 0.00 H new ATOM 0 HB3 TRP A 37 12.007 12.667 -3.976 1.00 0.00 H new ATOM 0 HD1 TRP A 37 9.019 12.325 -4.335 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.870 10.360 -5.575 1.00 0.00 H new ATOM 0 HE3 TRP A 37 13.002 10.960 -7.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.641 8.466 -7.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.719 9.042 -8.712 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.632 7.808 -8.930 1.00 0.00 H new ATOM 1245 N LYS A 38 12.146 16.296 -6.325 1.00 0.00 N ATOM 1246 CA LYS A 38 13.127 17.234 -6.844 1.00 0.00 C ATOM 1247 C LYS A 38 12.736 18.655 -6.432 1.00 0.00 C ATOM 1248 O LYS A 38 13.557 19.400 -5.900 1.00 0.00 O ATOM 1249 CB LYS A 38 13.293 17.055 -8.354 1.00 0.00 C ATOM 1250 CG LYS A 38 14.772 16.953 -8.734 1.00 0.00 C ATOM 1251 CD LYS A 38 15.081 17.806 -9.967 1.00 0.00 C ATOM 1252 CE LYS A 38 15.663 19.162 -9.564 1.00 0.00 C ATOM 1253 NZ LYS A 38 16.997 19.356 -10.173 1.00 0.00 N ATOM 0 H LYS A 38 11.175 16.578 -6.457 1.00 0.00 H new ATOM 0 HA LYS A 38 14.108 17.036 -6.413 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.768 16.156 -8.677 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.837 17.896 -8.876 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.390 17.280 -7.897 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.029 15.913 -8.933 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.787 17.280 -10.610 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.171 17.955 -10.548 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.992 19.961 -9.881 1.00 0.00 H new ATOM 0 HE3 LYS A 38 15.740 19.223 -8.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.377 20.281 -9.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.639 18.604 -9.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.914 19.319 -11.209 1.00 0.00 H new ATOM 1266 N CYS A 39 11.480 18.987 -6.695 1.00 0.00 N ATOM 1267 CA CYS A 39 10.970 20.305 -6.359 1.00 0.00 C ATOM 1268 C CYS A 39 9.949 20.151 -5.229 1.00 0.00 C ATOM 1269 O CYS A 39 9.806 21.041 -4.391 1.00 0.00 O ATOM 1270 CB CYS A 39 10.370 21.008 -7.578 1.00 0.00 C ATOM 1271 SG CYS A 39 9.158 19.909 -8.400 1.00 0.00 S ATOM 0 H CYS A 39 10.802 18.366 -7.136 1.00 0.00 H new ATOM 0 HA CYS A 39 11.790 20.940 -6.023 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.884 21.934 -7.271 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.161 21.279 -8.278 1.00 0.00 H new ATOM 0 HG CYS A 39 9.698 18.745 -8.607 1.00 0.00 H new ATOM 1276 N GLY A 40 9.266 19.016 -5.243 1.00 0.00 N ATOM 1277 CA GLY A 40 8.262 18.734 -4.231 1.00 0.00 C ATOM 1278 C GLY A 40 6.857 19.041 -4.752 1.00 0.00 C ATOM 1279 O GLY A 40 5.921 19.198 -3.968 1.00 0.00 O ATOM 0 H GLY A 40 9.388 18.281 -5.939 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.323 17.687 -3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.461 19.329 -3.340 1.00 0.00 H new ATOM 1283 N LYS A 41 6.752 19.116 -6.069 1.00 0.00 N ATOM 1284 CA LYS A 41 5.476 19.400 -6.704 1.00 0.00 C ATOM 1285 C LYS A 41 4.761 18.084 -7.014 1.00 0.00 C ATOM 1286 O LYS A 41 5.282 17.249 -7.752 1.00 0.00 O ATOM 1287 CB LYS A 41 5.675 20.296 -7.929 1.00 0.00 C ATOM 1288 CG LYS A 41 4.724 21.494 -7.892 1.00 0.00 C ATOM 1289 CD LYS A 41 5.268 22.599 -6.986 1.00 0.00 C ATOM 1290 CE LYS A 41 4.163 23.583 -6.596 1.00 0.00 C ATOM 1291 NZ LYS A 41 3.934 23.554 -5.135 1.00 0.00 N ATOM 0 H LYS A 41 7.530 18.985 -6.715 1.00 0.00 H new ATOM 0 HA LYS A 41 4.831 19.962 -6.028 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.706 20.647 -7.964 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.504 19.719 -8.838 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.584 21.882 -8.901 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.745 21.175 -7.534 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.700 22.158 -6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.070 23.131 -7.497 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.439 24.591 -6.907 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.241 23.330 -7.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.181 24.228 -4.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.649 22.596 -4.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.810 23.818 -4.641 1.00 0.00 H new ATOM 1304 N GLU A 42 3.579 17.940 -6.435 1.00 0.00 N ATOM 1305 CA GLU A 42 2.786 16.739 -6.640 1.00 0.00 C ATOM 1306 C GLU A 42 2.029 16.824 -7.967 1.00 0.00 C ATOM 1307 O GLU A 42 1.110 17.628 -8.111 1.00 0.00 O ATOM 1308 CB GLU A 42 1.823 16.512 -5.473 1.00 0.00 C ATOM 1309 CG GLU A 42 0.795 17.641 -5.382 1.00 0.00 C ATOM 1310 CD GLU A 42 -0.571 17.181 -5.894 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -0.644 16.296 -6.759 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -1.583 17.778 -5.361 1.00 0.00 O ATOM 0 H GLU A 42 3.150 18.635 -5.824 1.00 0.00 H new ATOM 0 HA GLU A 42 3.461 15.884 -6.683 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.311 15.558 -5.600 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.384 16.451 -4.541 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.706 17.974 -4.348 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.137 18.497 -5.965 1.00 0.00 H new ATOM 1320 N GLY A 43 2.443 15.981 -8.903 1.00 0.00 N ATOM 1321 CA GLY A 43 1.815 15.950 -10.213 1.00 0.00 C ATOM 1322 C GLY A 43 2.798 15.466 -11.280 1.00 0.00 C ATOM 1323 O GLY A 43 2.515 14.513 -12.005 1.00 0.00 O ATOM 0 H GLY A 43 3.205 15.315 -8.780 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.946 15.292 -10.188 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.454 16.946 -10.471 1.00 0.00 H new ATOM 1327 N HIS A 44 3.934 16.145 -11.344 1.00 0.00 N ATOM 1328 CA HIS A 44 4.961 15.796 -12.311 1.00 0.00 C ATOM 1329 C HIS A 44 5.985 14.866 -11.659 1.00 0.00 C ATOM 1330 O HIS A 44 5.847 14.505 -10.491 1.00 0.00 O ATOM 1331 CB HIS A 44 5.597 17.054 -12.905 1.00 0.00 C ATOM 1332 CG HIS A 44 6.511 17.789 -11.952 1.00 0.00 C ATOM 1333 ND1 HIS A 44 6.112 18.911 -11.246 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.806 17.550 -11.597 1.00 0.00 C ATOM 1335 CE1 HIS A 44 7.129 19.321 -10.503 1.00 0.00 C ATOM 1336 NE2 HIS A 44 8.178 18.477 -10.722 1.00 0.00 N ATOM 0 H HIS A 44 4.166 16.935 -10.742 1.00 0.00 H new ATOM 0 HA HIS A 44 4.512 15.257 -13.145 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.163 16.777 -13.794 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.806 17.731 -13.228 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.424 16.744 -11.965 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.128 20.174 -9.840 1.00 0.00 H new ATOM 0 HE2 HIS A 44 9.097 18.547 -10.285 1.00 0.00 H new ATOM 1344 N GLN A 45 6.990 14.503 -12.442 1.00 0.00 N ATOM 1345 CA GLN A 45 8.037 13.620 -11.955 1.00 0.00 C ATOM 1346 C GLN A 45 9.411 14.260 -12.167 1.00 0.00 C ATOM 1347 O GLN A 45 9.584 15.088 -13.060 1.00 0.00 O ATOM 1348 CB GLN A 45 7.960 12.251 -12.634 1.00 0.00 C ATOM 1349 CG GLN A 45 6.722 11.479 -12.172 1.00 0.00 C ATOM 1350 CD GLN A 45 6.287 10.459 -13.226 1.00 0.00 C ATOM 1351 OE1 GLN A 45 6.872 10.338 -14.290 1.00 0.00 O ATOM 1352 NE2 GLN A 45 5.229 9.734 -12.872 1.00 0.00 N ATOM 0 H GLN A 45 7.102 14.804 -13.410 1.00 0.00 H new ATOM 0 HA GLN A 45 7.889 13.467 -10.886 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.930 12.379 -13.716 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.858 11.677 -12.405 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.937 10.968 -11.233 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.907 12.176 -11.976 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.786 9.886 -11.966 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.861 9.026 -13.507 1.00 0.00 H new ATOM 1361 N MET A 46 10.353 13.852 -11.330 1.00 0.00 N ATOM 1362 CA MET A 46 11.706 14.376 -11.413 1.00 0.00 C ATOM 1363 C MET A 46 12.235 14.301 -12.847 1.00 0.00 C ATOM 1364 O MET A 46 12.887 15.230 -13.322 1.00 0.00 O ATOM 1365 CB MET A 46 12.623 13.572 -10.489 1.00 0.00 C ATOM 1366 CG MET A 46 14.049 14.126 -10.513 1.00 0.00 C ATOM 1367 SD MET A 46 15.029 13.235 -11.708 1.00 0.00 S ATOM 1368 CE MET A 46 15.708 11.958 -10.662 1.00 0.00 C ATOM 0 H MET A 46 10.206 13.165 -10.591 1.00 0.00 H new ATOM 0 HA MET A 46 11.690 15.421 -11.104 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.235 13.601 -9.471 1.00 0.00 H new ATOM 0 HB3 MET A 46 12.630 12.527 -10.798 1.00 0.00 H new ATOM 0 HG2 MET A 46 14.032 15.187 -10.763 1.00 0.00 H new ATOM 0 HG3 MET A 46 14.499 14.039 -9.524 1.00 0.00 H new ATOM 0 HE1 MET A 46 16.351 11.306 -11.254 1.00 0.00 H new ATOM 0 HE2 MET A 46 16.292 12.415 -9.863 1.00 0.00 H new ATOM 0 HE3 MET A 46 14.897 11.372 -10.230 1.00 0.00 H new ATOM 1378 N LYS A 47 11.935 13.186 -13.497 1.00 0.00 N ATOM 1379 CA LYS A 47 12.372 12.977 -14.867 1.00 0.00 C ATOM 1380 C LYS A 47 11.825 14.102 -15.749 1.00 0.00 C ATOM 1381 O LYS A 47 12.520 14.593 -16.637 1.00 0.00 O ATOM 1382 CB LYS A 47 11.985 11.577 -15.346 1.00 0.00 C ATOM 1383 CG LYS A 47 13.201 10.833 -15.903 1.00 0.00 C ATOM 1384 CD LYS A 47 12.786 9.503 -16.535 1.00 0.00 C ATOM 1385 CE LYS A 47 12.547 8.437 -15.464 1.00 0.00 C ATOM 1386 NZ LYS A 47 13.836 7.913 -14.957 1.00 0.00 N ATOM 0 H LYS A 47 11.394 12.418 -13.100 1.00 0.00 H new ATOM 0 HA LYS A 47 13.459 13.021 -14.931 1.00 0.00 H new ATOM 0 HB2 LYS A 47 11.555 11.012 -14.519 1.00 0.00 H new ATOM 0 HB3 LYS A 47 11.216 11.651 -16.115 1.00 0.00 H new ATOM 0 HG2 LYS A 47 13.702 11.453 -16.647 1.00 0.00 H new ATOM 0 HG3 LYS A 47 13.919 10.652 -15.103 1.00 0.00 H new ATOM 0 HD2 LYS A 47 11.879 9.643 -17.122 1.00 0.00 H new ATOM 0 HD3 LYS A 47 13.562 9.165 -17.222 1.00 0.00 H new ATOM 0 HE2 LYS A 47 11.972 8.862 -14.641 1.00 0.00 H new ATOM 0 HE3 LYS A 47 11.955 7.622 -15.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 13.661 7.079 -14.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.441 7.644 -15.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 14.312 8.647 -14.395 1.00 0.00 H new ATOM 1399 N ASP A 48 10.586 14.477 -15.473 1.00 0.00 N ATOM 1400 CA ASP A 48 9.938 15.535 -16.230 1.00 0.00 C ATOM 1401 C ASP A 48 9.777 16.768 -15.340 1.00 0.00 C ATOM 1402 O ASP A 48 8.840 17.546 -15.513 1.00 0.00 O ATOM 1403 CB ASP A 48 8.545 15.104 -16.696 1.00 0.00 C ATOM 1404 CG ASP A 48 8.439 14.759 -18.183 1.00 0.00 C ATOM 1405 OD1 ASP A 48 8.757 13.636 -18.602 1.00 0.00 O ATOM 1406 OD2 ASP A 48 8.004 15.712 -18.934 1.00 0.00 O ATOM 0 H ASP A 48 10.013 14.068 -14.736 1.00 0.00 H new ATOM 0 HA ASP A 48 10.558 15.756 -17.099 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.236 14.236 -16.114 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.840 15.905 -16.473 1.00 0.00 H new ATOM 1412 N CYS A 49 10.707 16.910 -14.406 1.00 0.00 N ATOM 1413 CA CYS A 49 10.680 18.036 -13.488 1.00 0.00 C ATOM 1414 C CYS A 49 10.364 19.301 -14.289 1.00 0.00 C ATOM 1415 O CYS A 49 11.167 19.734 -15.114 1.00 0.00 O ATOM 1416 CB CYS A 49 11.993 18.165 -12.713 1.00 0.00 C ATOM 1417 SG CYS A 49 11.817 19.414 -11.388 1.00 0.00 S ATOM 0 H CYS A 49 11.484 16.264 -14.266 1.00 0.00 H new ATOM 0 HA CYS A 49 9.905 17.879 -12.738 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.267 17.202 -12.282 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.798 18.452 -13.390 1.00 0.00 H new ATOM 0 HG CYS A 49 12.994 19.825 -11.020 1.00 0.00 H new ATOM 1422 N THR A 50 9.193 19.857 -14.018 1.00 0.00 N ATOM 1423 CA THR A 50 8.760 21.064 -14.703 1.00 0.00 C ATOM 1424 C THR A 50 9.305 22.304 -13.993 1.00 0.00 C ATOM 1425 O THR A 50 8.979 23.430 -14.365 1.00 0.00 O ATOM 1426 CB THR A 50 7.233 21.035 -14.791 1.00 0.00 C ATOM 1427 OG1 THR A 50 6.908 22.185 -15.566 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.564 21.297 -13.440 1.00 0.00 C ATOM 0 H THR A 50 8.530 19.494 -13.333 1.00 0.00 H new ATOM 0 HA THR A 50 9.157 21.108 -15.717 1.00 0.00 H new ATOM 0 HB THR A 50 6.910 20.067 -15.175 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.597 22.871 -15.439 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.481 21.265 -13.558 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.874 20.533 -12.726 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.860 22.279 -13.072 1.00 0.00 H new