USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 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 150:sc= -0.528 USER MOD Set 1.2: A 39 CYS SG : rot -55:sc= -4.06! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -10.3! C(o=-15!,f=-14!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 166:sc= 0.0219 USER MOD Set 2.2: A 17 ASN : amide:sc=-0.00877 K(o=-2.5,f=-8.5!) USER MOD Set 2.3: A 18 CYS SG : rot -64:sc= -2.32! USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.0348 K(o=-2.5,f=-9.3!) USER MOD Set 2.5: A 28 CYS SG : rot 77:sc= -0.181 USER MOD Set 3.1: A 8 ASN : amide:sc= -12.9! C(o=-19!,f=-23!) USER MOD Set 3.2: A 9 GLN : amide:sc= -0.0987 K(o=-19,f=-18) USER MOD Set 3.3: A 27 ASN : amide:sc= -5.92! C(o=-19!,f=-18!) USER MOD Single : A 5 ASN : amide:sc=-0.00269 X(o=-0.0027,f=0) 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+ 178:sc= 0 (180deg=-0.00579) 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= -0.728 K(o=-0.73,f=-0.16) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -120:sc= 1.18 (180deg=0.026) USER MOD Single : A 50 THR OG1 : rot -25:sc= 0.725 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.526 -10.204 -3.435 1.00 0.00 N ATOM 714 CA ASN A 5 8.025 -9.140 -4.288 1.00 0.00 C ATOM 715 C ASN A 5 8.767 -8.112 -3.432 1.00 0.00 C ATOM 716 O ASN A 5 9.671 -7.431 -3.915 1.00 0.00 O ATOM 717 CB ASN A 5 6.878 -8.420 -5.001 1.00 0.00 C ATOM 718 CG ASN A 5 7.296 -7.976 -6.403 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.377 -8.762 -7.333 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.555 -6.675 -6.504 1.00 0.00 N ATOM 0 HA ASN A 5 8.687 -9.586 -5.030 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.014 -9.082 -5.068 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.570 -7.552 -4.418 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.841 -6.280 -7.400 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.468 -6.073 -5.686 1.00 0.00 H new ATOM 727 N PHE A 6 8.360 -8.031 -2.174 1.00 0.00 N ATOM 728 CA PHE A 6 8.974 -7.098 -1.245 1.00 0.00 C ATOM 729 C PHE A 6 10.478 -7.353 -1.127 1.00 0.00 C ATOM 730 O PHE A 6 11.215 -6.514 -0.611 1.00 0.00 O ATOM 731 CB PHE A 6 8.322 -7.328 0.119 1.00 0.00 C ATOM 732 CG PHE A 6 7.474 -6.153 0.609 1.00 0.00 C ATOM 733 CD1 PHE A 6 6.748 -5.420 -0.278 1.00 0.00 C ATOM 734 CD2 PHE A 6 7.446 -5.840 1.932 1.00 0.00 C ATOM 735 CE1 PHE A 6 5.961 -4.329 0.177 1.00 0.00 C ATOM 736 CE2 PHE A 6 6.659 -4.749 2.388 1.00 0.00 C ATOM 737 CZ PHE A 6 5.934 -4.017 1.501 1.00 0.00 C ATOM 0 H PHE A 6 7.611 -8.597 -1.776 1.00 0.00 H new ATOM 0 HA PHE A 6 8.831 -6.076 -1.596 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.695 -8.218 0.065 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.101 -7.531 0.853 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.770 -5.668 -1.329 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.022 -6.421 2.636 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.385 -3.748 -0.527 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.637 -4.501 3.439 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.336 -3.187 1.848 1.00 0.00 H new ATOM 747 N ARG A 7 10.889 -8.515 -1.615 1.00 0.00 N ATOM 748 CA ARG A 7 12.291 -8.891 -1.570 1.00 0.00 C ATOM 749 C ARG A 7 13.141 -7.864 -2.321 1.00 0.00 C ATOM 750 O ARG A 7 14.368 -7.891 -2.242 1.00 0.00 O ATOM 751 CB ARG A 7 12.512 -10.273 -2.188 1.00 0.00 C ATOM 752 CG ARG A 7 12.073 -11.380 -1.227 1.00 0.00 C ATOM 753 CD ARG A 7 13.190 -12.406 -1.025 1.00 0.00 C ATOM 754 NE ARG A 7 13.669 -12.363 0.375 1.00 0.00 N ATOM 755 CZ ARG A 7 14.640 -11.536 0.817 1.00 0.00 C ATOM 756 NH1 ARG A 7 15.246 -10.675 -0.028 1.00 0.00 N ATOM 757 NH2 ARG A 7 14.989 -11.583 2.089 1.00 0.00 N ATOM 0 H ARG A 7 10.275 -9.208 -2.043 1.00 0.00 H new ATOM 0 HA ARG A 7 12.591 -8.921 -0.523 1.00 0.00 H new ATOM 0 HB2 ARG A 7 11.952 -10.352 -3.120 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.566 -10.400 -2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.797 -10.944 -0.267 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.185 -11.876 -1.619 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.825 -13.405 -1.263 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.014 -12.197 -1.707 1.00 0.00 H new ATOM 0 HE ARG A 7 13.239 -12.998 1.047 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.971 -10.645 -1.010 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.979 -10.054 0.315 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.527 -12.237 2.721 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.721 -10.965 2.440 1.00 0.00 H new ATOM 770 N ASN A 8 12.454 -6.981 -3.032 1.00 0.00 N ATOM 771 CA ASN A 8 13.130 -5.947 -3.795 1.00 0.00 C ATOM 772 C ASN A 8 14.016 -5.123 -2.858 1.00 0.00 C ATOM 773 O ASN A 8 15.112 -4.713 -3.236 1.00 0.00 O ATOM 774 CB ASN A 8 12.123 -4.998 -4.450 1.00 0.00 C ATOM 775 CG ASN A 8 11.293 -4.266 -3.393 1.00 0.00 C ATOM 776 OD1 ASN A 8 11.096 -4.737 -2.286 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.820 -3.090 -3.796 1.00 0.00 N ATOM 0 H ASN A 8 11.436 -6.961 -3.095 1.00 0.00 H new ATOM 0 HA ASN A 8 13.724 -6.434 -4.569 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.651 -4.273 -5.070 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.463 -5.561 -5.110 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.255 -2.524 -3.163 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.023 -2.754 -4.738 1.00 0.00 H new ATOM 784 N GLN A 9 13.506 -4.904 -1.655 1.00 0.00 N ATOM 785 CA GLN A 9 14.237 -4.137 -0.661 1.00 0.00 C ATOM 786 C GLN A 9 15.582 -4.801 -0.361 1.00 0.00 C ATOM 787 O GLN A 9 16.432 -4.217 0.309 1.00 0.00 O ATOM 788 CB GLN A 9 13.413 -3.968 0.616 1.00 0.00 C ATOM 789 CG GLN A 9 12.163 -3.125 0.355 1.00 0.00 C ATOM 790 CD GLN A 9 10.996 -3.589 1.227 1.00 0.00 C ATOM 791 OE1 GLN A 9 10.013 -4.136 0.755 1.00 0.00 O ATOM 792 NE2 GLN A 9 11.159 -3.341 2.525 1.00 0.00 N ATOM 0 H GLN A 9 12.595 -5.244 -1.346 1.00 0.00 H new ATOM 0 HA GLN A 9 14.427 -3.143 -1.066 1.00 0.00 H new ATOM 0 HB2 GLN A 9 13.123 -4.947 0.998 1.00 0.00 H new ATOM 0 HB3 GLN A 9 14.022 -3.493 1.386 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.379 -2.076 0.558 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.886 -3.195 -0.697 1.00 0.00 H new ATOM 0 HE21 GLN A 9 12.007 -2.879 2.853 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.436 -3.613 3.191 1.00 0.00 H new ATOM 801 N ARG A 10 15.734 -6.015 -0.873 1.00 0.00 N ATOM 802 CA ARG A 10 16.962 -6.765 -0.668 1.00 0.00 C ATOM 803 C ARG A 10 18.162 -5.970 -1.185 1.00 0.00 C ATOM 804 O ARG A 10 19.305 -6.276 -0.848 1.00 0.00 O ATOM 805 CB ARG A 10 16.907 -8.116 -1.384 1.00 0.00 C ATOM 806 CG ARG A 10 16.867 -7.931 -2.902 1.00 0.00 C ATOM 807 CD ARG A 10 16.373 -9.202 -3.596 1.00 0.00 C ATOM 808 NE ARG A 10 15.262 -8.876 -4.518 1.00 0.00 N ATOM 809 CZ ARG A 10 14.335 -9.766 -4.930 1.00 0.00 C ATOM 810 NH1 ARG A 10 14.379 -11.048 -4.505 1.00 0.00 N ATOM 811 NH2 ARG A 10 13.385 -9.366 -5.755 1.00 0.00 N ATOM 0 H ARG A 10 15.027 -6.497 -1.429 1.00 0.00 H new ATOM 0 HA ARG A 10 17.071 -6.938 0.403 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.777 -8.713 -1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 10 16.026 -8.669 -1.058 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.212 -7.097 -3.153 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.862 -7.676 -3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.190 -9.666 -4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 10 16.039 -9.926 -2.853 1.00 0.00 H new ATOM 0 HE ARG A 10 15.193 -7.919 -4.864 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.117 -11.349 -3.868 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.675 -11.715 -4.821 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.359 -8.397 -6.072 1.00 0.00 H new ATOM 0 HH22 ARG A 10 12.677 -10.026 -6.076 1.00 0.00 H new ATOM 824 N LYS A 11 17.862 -4.966 -1.995 1.00 0.00 N ATOM 825 CA LYS A 11 18.902 -4.124 -2.562 1.00 0.00 C ATOM 826 C LYS A 11 18.824 -2.731 -1.934 1.00 0.00 C ATOM 827 O LYS A 11 19.532 -2.439 -0.972 1.00 0.00 O ATOM 828 CB LYS A 11 18.813 -4.117 -4.089 1.00 0.00 C ATOM 829 CG LYS A 11 19.889 -3.215 -4.697 1.00 0.00 C ATOM 830 CD LYS A 11 20.384 -3.776 -6.033 1.00 0.00 C ATOM 831 CE LYS A 11 20.121 -2.789 -7.172 1.00 0.00 C ATOM 832 NZ LYS A 11 21.342 -2.009 -7.473 1.00 0.00 N ATOM 0 H LYS A 11 16.913 -4.716 -2.273 1.00 0.00 H new ATOM 0 HA LYS A 11 19.888 -4.525 -2.326 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.928 -5.132 -4.468 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.826 -3.771 -4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 11 19.487 -2.213 -4.846 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.726 -3.123 -4.004 1.00 0.00 H new ATOM 0 HD2 LYS A 11 21.451 -3.988 -5.970 1.00 0.00 H new ATOM 0 HD3 LYS A 11 19.883 -4.721 -6.243 1.00 0.00 H new ATOM 0 HE2 LYS A 11 19.799 -3.329 -8.062 1.00 0.00 H new ATOM 0 HE3 LYS A 11 19.310 -2.115 -6.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.147 -1.344 -8.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.633 -1.479 -6.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.106 -2.655 -7.756 1.00 0.00 H new ATOM 845 N THR A 12 17.958 -1.908 -2.505 1.00 0.00 N ATOM 846 CA THR A 12 17.777 -0.552 -2.014 1.00 0.00 C ATOM 847 C THR A 12 16.737 0.187 -2.858 1.00 0.00 C ATOM 848 O THR A 12 16.954 1.331 -3.255 1.00 0.00 O ATOM 849 CB THR A 12 19.146 0.131 -2.000 1.00 0.00 C ATOM 850 OG1 THR A 12 19.020 1.142 -1.003 1.00 0.00 O ATOM 851 CG2 THR A 12 19.424 0.911 -3.287 1.00 0.00 C ATOM 0 H THR A 12 17.373 -2.154 -3.304 1.00 0.00 H new ATOM 0 HA THR A 12 17.385 -0.548 -0.997 1.00 0.00 H new ATOM 0 HB THR A 12 19.924 -0.619 -1.854 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.864 1.633 -0.927 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.408 1.376 -3.225 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.397 0.230 -4.138 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.665 1.683 -3.416 1.00 0.00 H new ATOM 859 N VAL A 13 15.629 -0.496 -3.107 1.00 0.00 N ATOM 860 CA VAL A 13 14.555 0.082 -3.897 1.00 0.00 C ATOM 861 C VAL A 13 14.381 1.552 -3.514 1.00 0.00 C ATOM 862 O VAL A 13 14.729 1.955 -2.404 1.00 0.00 O ATOM 863 CB VAL A 13 13.275 -0.738 -3.718 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.382 -2.084 -4.437 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.951 -0.932 -2.236 1.00 0.00 C ATOM 0 H VAL A 13 15.452 -1.444 -2.776 1.00 0.00 H new ATOM 0 HA VAL A 13 14.801 0.049 -4.958 1.00 0.00 H new ATOM 0 HB VAL A 13 12.454 -0.181 -4.170 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.460 -2.647 -4.294 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.543 -1.916 -5.502 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.219 -2.649 -4.028 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.037 -1.518 -2.137 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.773 -1.457 -1.750 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.812 0.040 -1.764 1.00 0.00 H new ATOM 875 N LYS A 14 13.843 2.316 -4.454 1.00 0.00 N ATOM 876 CA LYS A 14 13.618 3.734 -4.228 1.00 0.00 C ATOM 877 C LYS A 14 12.135 3.972 -3.942 1.00 0.00 C ATOM 878 O LYS A 14 11.271 3.378 -4.588 1.00 0.00 O ATOM 879 CB LYS A 14 14.158 4.554 -5.403 1.00 0.00 C ATOM 880 CG LYS A 14 13.129 4.638 -6.532 1.00 0.00 C ATOM 881 CD LYS A 14 13.809 4.559 -7.899 1.00 0.00 C ATOM 882 CE LYS A 14 14.242 5.946 -8.378 1.00 0.00 C ATOM 883 NZ LYS A 14 15.650 5.922 -8.832 1.00 0.00 N ATOM 0 H LYS A 14 13.556 1.980 -5.373 1.00 0.00 H new ATOM 0 HA LYS A 14 14.169 4.073 -3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.413 5.558 -5.064 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.076 4.100 -5.776 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.408 3.827 -6.433 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.572 5.571 -6.452 1.00 0.00 H new ATOM 0 HD2 LYS A 14 14.678 3.903 -7.839 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.125 4.117 -8.624 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.597 6.273 -9.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.127 6.669 -7.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.927 6.871 -9.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 16.264 5.630 -8.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.750 5.248 -9.617 1.00 0.00 H new ATOM 896 N CYS A 15 11.883 4.841 -2.975 1.00 0.00 N ATOM 897 CA CYS A 15 10.518 5.165 -2.596 1.00 0.00 C ATOM 898 C CYS A 15 9.939 6.113 -3.649 1.00 0.00 C ATOM 899 O CYS A 15 10.368 7.260 -3.758 1.00 0.00 O ATOM 900 CB CYS A 15 10.449 5.763 -1.189 1.00 0.00 C ATOM 901 SG CYS A 15 8.704 6.045 -0.715 1.00 0.00 S ATOM 0 H CYS A 15 12.601 5.331 -2.442 1.00 0.00 H new ATOM 0 HA CYS A 15 9.921 4.254 -2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.924 5.090 -0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.000 6.703 -1.157 1.00 0.00 H new ATOM 0 HG CYS A 15 8.633 6.275 0.563 1.00 0.00 H new ATOM 906 N PHE A 16 8.974 5.597 -4.396 1.00 0.00 N ATOM 907 CA PHE A 16 8.332 6.382 -5.435 1.00 0.00 C ATOM 908 C PHE A 16 7.360 7.400 -4.833 1.00 0.00 C ATOM 909 O PHE A 16 6.664 8.105 -5.561 1.00 0.00 O ATOM 910 CB PHE A 16 7.549 5.406 -6.315 1.00 0.00 C ATOM 911 CG PHE A 16 8.384 4.756 -7.419 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.235 5.512 -8.163 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.276 3.421 -7.658 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.011 4.909 -9.188 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.051 2.818 -8.683 1.00 0.00 C ATOM 916 CZ PHE A 16 9.902 3.574 -9.426 1.00 0.00 C ATOM 0 H PHE A 16 8.622 4.644 -4.302 1.00 0.00 H new ATOM 0 HA PHE A 16 9.083 6.930 -6.004 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.127 4.623 -5.685 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.712 5.935 -6.771 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.321 6.572 -7.974 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.600 2.820 -7.068 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.687 5.510 -9.778 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.965 1.758 -8.873 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.492 3.115 -10.205 1.00 0.00 H new ATOM 926 N ASN A 17 7.345 7.442 -3.509 1.00 0.00 N ATOM 927 CA ASN A 17 6.470 8.361 -2.800 1.00 0.00 C ATOM 928 C ASN A 17 7.254 9.623 -2.431 1.00 0.00 C ATOM 929 O ASN A 17 6.933 10.715 -2.897 1.00 0.00 O ATOM 930 CB ASN A 17 5.946 7.735 -1.506 1.00 0.00 C ATOM 931 CG ASN A 17 4.611 8.360 -1.096 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.769 8.682 -1.918 1.00 0.00 O ATOM 933 ND2 ASN A 17 4.465 8.512 0.217 1.00 0.00 N ATOM 0 H ASN A 17 7.924 6.855 -2.909 1.00 0.00 H new ATOM 0 HA ASN A 17 5.629 8.597 -3.453 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.822 6.661 -1.642 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.677 7.874 -0.709 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.608 8.920 0.591 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.210 8.221 0.850 1.00 0.00 H new ATOM 940 N CYS A 18 8.265 9.429 -1.598 1.00 0.00 N ATOM 941 CA CYS A 18 9.097 10.539 -1.162 1.00 0.00 C ATOM 942 C CYS A 18 10.222 10.725 -2.182 1.00 0.00 C ATOM 943 O CYS A 18 10.547 11.852 -2.556 1.00 0.00 O ATOM 944 CB CYS A 18 9.639 10.318 0.252 1.00 0.00 C ATOM 945 SG CYS A 18 10.613 8.769 0.313 1.00 0.00 S ATOM 0 H CYS A 18 8.527 8.521 -1.213 1.00 0.00 H new ATOM 0 HA CYS A 18 8.498 11.449 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 18 10.263 11.162 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.814 10.267 0.963 1.00 0.00 H new ATOM 0 HG CYS A 18 9.834 7.757 0.069 1.00 0.00 H new ATOM 950 N GLY A 19 10.788 9.603 -2.604 1.00 0.00 N ATOM 951 CA GLY A 19 11.870 9.630 -3.572 1.00 0.00 C ATOM 952 C GLY A 19 13.206 9.286 -2.911 1.00 0.00 C ATOM 953 O GLY A 19 14.258 9.748 -3.352 1.00 0.00 O ATOM 0 H GLY A 19 10.517 8.670 -2.293 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.663 8.921 -4.373 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.930 10.618 -4.028 1.00 0.00 H new ATOM 957 N LYS A 20 13.122 8.476 -1.865 1.00 0.00 N ATOM 958 CA LYS A 20 14.311 8.066 -1.139 1.00 0.00 C ATOM 959 C LYS A 20 14.749 6.683 -1.626 1.00 0.00 C ATOM 960 O LYS A 20 14.188 6.152 -2.583 1.00 0.00 O ATOM 961 CB LYS A 20 14.070 8.138 0.370 1.00 0.00 C ATOM 962 CG LYS A 20 15.258 8.784 1.086 1.00 0.00 C ATOM 963 CD LYS A 20 14.993 8.907 2.587 1.00 0.00 C ATOM 964 CE LYS A 20 15.629 7.745 3.352 1.00 0.00 C ATOM 965 NZ LYS A 20 15.682 8.046 4.801 1.00 0.00 N ATOM 0 H LYS A 20 12.248 8.093 -1.504 1.00 0.00 H new ATOM 0 HA LYS A 20 15.134 8.751 -1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 20 13.165 8.711 0.570 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.905 7.135 0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 20 16.155 8.188 0.919 1.00 0.00 H new ATOM 0 HG3 LYS A 20 15.448 9.771 0.665 1.00 0.00 H new ATOM 0 HD2 LYS A 20 15.393 9.852 2.955 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.919 8.923 2.770 1.00 0.00 H new ATOM 0 HE2 LYS A 20 15.055 6.834 3.185 1.00 0.00 H new ATOM 0 HE3 LYS A 20 16.635 7.561 2.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.116 7.247 5.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.249 8.904 4.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.718 8.199 5.159 1.00 0.00 H new ATOM 978 N GLU A 21 15.745 6.139 -0.944 1.00 0.00 N ATOM 979 CA GLU A 21 16.265 4.828 -1.296 1.00 0.00 C ATOM 980 C GLU A 21 16.421 3.965 -0.042 1.00 0.00 C ATOM 981 O GLU A 21 17.204 4.294 0.849 1.00 0.00 O ATOM 982 CB GLU A 21 17.592 4.946 -2.048 1.00 0.00 C ATOM 983 CG GLU A 21 17.414 4.608 -3.530 1.00 0.00 C ATOM 984 CD GLU A 21 18.522 5.242 -4.372 1.00 0.00 C ATOM 985 OE1 GLU A 21 18.325 6.324 -4.944 1.00 0.00 O ATOM 986 OE2 GLU A 21 19.622 4.568 -4.423 1.00 0.00 O ATOM 0 H GLU A 21 16.206 6.582 -0.149 1.00 0.00 H new ATOM 0 HA GLU A 21 15.551 4.343 -1.962 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.983 5.958 -1.947 1.00 0.00 H new ATOM 0 HB3 GLU A 21 18.327 4.275 -1.604 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.424 3.526 -3.664 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.442 4.963 -3.874 1.00 0.00 H new ATOM 994 N GLY A 22 15.662 2.879 -0.011 1.00 0.00 N ATOM 995 CA GLY A 22 15.706 1.967 1.119 1.00 0.00 C ATOM 996 C GLY A 22 14.325 1.372 1.398 1.00 0.00 C ATOM 997 O GLY A 22 14.214 0.227 1.832 1.00 0.00 O ATOM 0 H GLY A 22 15.013 2.610 -0.751 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.417 1.166 0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.064 2.495 2.003 1.00 0.00 H new ATOM 1001 N HIS A 23 13.305 2.177 1.136 1.00 0.00 N ATOM 1002 CA HIS A 23 11.935 1.744 1.353 1.00 0.00 C ATOM 1003 C HIS A 23 11.080 2.119 0.141 1.00 0.00 C ATOM 1004 O HIS A 23 11.468 2.971 -0.657 1.00 0.00 O ATOM 1005 CB HIS A 23 11.387 2.312 2.664 1.00 0.00 C ATOM 1006 CG HIS A 23 11.014 3.774 2.591 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.890 4.789 2.931 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.851 4.378 2.212 1.00 0.00 C ATOM 1009 CE1 HIS A 23 11.272 5.949 2.762 1.00 0.00 C ATOM 1010 NE2 HIS A 23 10.008 5.692 2.317 1.00 0.00 N ATOM 0 H HIS A 23 13.400 3.126 0.776 1.00 0.00 H new ATOM 0 HA HIS A 23 11.904 0.659 1.454 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.509 1.738 2.958 1.00 0.00 H new ATOM 0 HB3 HIS A 23 12.133 2.176 3.447 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.849 4.666 3.256 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.955 3.873 1.883 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.695 6.926 2.944 1.00 0.00 H new ATOM 1018 N ILE A 24 9.934 1.463 0.040 1.00 0.00 N ATOM 1019 CA ILE A 24 9.021 1.717 -1.062 1.00 0.00 C ATOM 1020 C ILE A 24 7.785 2.448 -0.535 1.00 0.00 C ATOM 1021 O ILE A 24 7.509 2.427 0.664 1.00 0.00 O ATOM 1022 CB ILE A 24 8.698 0.416 -1.800 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.676 -0.416 -1.023 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.973 -0.376 -2.100 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.156 -1.578 -1.873 1.00 0.00 C ATOM 0 H ILE A 24 9.616 0.756 0.703 1.00 0.00 H new ATOM 0 HA ILE A 24 9.487 2.369 -1.801 1.00 0.00 H new ATOM 0 HB ILE A 24 8.244 0.671 -2.758 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.133 -0.803 -0.112 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.843 0.217 -0.717 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.715 -1.296 -2.625 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.636 0.224 -2.724 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.478 -0.621 -1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.431 -2.154 -1.298 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.678 -1.187 -2.771 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.988 -2.222 -2.157 1.00 0.00 H new ATOM 1037 N ALA A 25 7.072 3.078 -1.457 1.00 0.00 N ATOM 1038 CA ALA A 25 5.871 3.815 -1.102 1.00 0.00 C ATOM 1039 C ALA A 25 4.973 2.930 -0.235 1.00 0.00 C ATOM 1040 O ALA A 25 4.346 3.412 0.707 1.00 0.00 O ATOM 1041 CB ALA A 25 5.167 4.290 -2.375 1.00 0.00 C ATOM 0 H ALA A 25 7.303 3.093 -2.450 1.00 0.00 H new ATOM 0 HA ALA A 25 6.123 4.701 -0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.266 4.843 -2.108 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.836 4.938 -2.941 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.896 3.428 -2.984 1.00 0.00 H new ATOM 1047 N LYS A 26 4.941 1.652 -0.583 1.00 0.00 N ATOM 1048 CA LYS A 26 4.131 0.697 0.152 1.00 0.00 C ATOM 1049 C LYS A 26 4.578 0.674 1.615 1.00 0.00 C ATOM 1050 O LYS A 26 3.747 0.664 2.522 1.00 0.00 O ATOM 1051 CB LYS A 26 4.174 -0.674 -0.526 1.00 0.00 C ATOM 1052 CG LYS A 26 3.812 -0.566 -2.008 1.00 0.00 C ATOM 1053 CD LYS A 26 2.340 -0.913 -2.240 1.00 0.00 C ATOM 1054 CE LYS A 26 2.198 -2.046 -3.258 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.846 -2.035 -3.861 1.00 0.00 N ATOM 0 H LYS A 26 5.463 1.256 -1.365 1.00 0.00 H new ATOM 0 HA LYS A 26 3.084 0.999 0.144 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.170 -1.104 -0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.481 -1.352 -0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.011 0.446 -2.362 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.444 -1.237 -2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.879 -1.207 -1.297 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.806 -0.031 -2.595 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.951 -1.938 -4.038 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.378 -3.005 -2.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.767 -2.810 -4.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.132 -2.160 -3.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.688 -1.127 -4.343 1.00 0.00 H new ATOM 1068 N ASN A 27 5.890 0.666 1.800 1.00 0.00 N ATOM 1069 CA ASN A 27 6.458 0.646 3.137 1.00 0.00 C ATOM 1070 C ASN A 27 6.788 2.075 3.569 1.00 0.00 C ATOM 1071 O ASN A 27 7.446 2.284 4.588 1.00 0.00 O ATOM 1072 CB ASN A 27 7.751 -0.171 3.174 1.00 0.00 C ATOM 1073 CG ASN A 27 7.484 -1.638 2.833 1.00 0.00 C ATOM 1074 OD1 ASN A 27 6.609 -2.283 3.389 1.00 0.00 O ATOM 1075 ND2 ASN A 27 8.282 -2.129 1.889 1.00 0.00 N ATOM 0 H ASN A 27 6.576 0.673 1.045 1.00 0.00 H new ATOM 0 HA ASN A 27 5.727 0.194 3.807 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.469 0.245 2.467 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.201 -0.100 4.164 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.182 -3.099 1.590 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.994 -1.536 1.464 1.00 0.00 H new ATOM 1082 N CYS A 28 6.317 3.024 2.772 1.00 0.00 N ATOM 1083 CA CYS A 28 6.555 4.428 3.060 1.00 0.00 C ATOM 1084 C CYS A 28 5.496 4.900 4.058 1.00 0.00 C ATOM 1085 O CYS A 28 4.303 4.694 3.847 1.00 0.00 O ATOM 1086 CB CYS A 28 6.554 5.274 1.784 1.00 0.00 C ATOM 1087 SG CYS A 28 7.000 7.004 2.181 1.00 0.00 S ATOM 0 H CYS A 28 5.772 2.848 1.928 1.00 0.00 H new ATOM 0 HA CYS A 28 7.545 4.550 3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 28 7.262 4.863 1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.570 5.241 1.317 1.00 0.00 H new ATOM 0 HG CYS A 28 8.284 7.089 2.367 1.00 0.00 H new ATOM 1092 N ARG A 29 5.973 5.525 5.126 1.00 0.00 N ATOM 1093 CA ARG A 29 5.083 6.027 6.158 1.00 0.00 C ATOM 1094 C ARG A 29 4.279 7.218 5.631 1.00 0.00 C ATOM 1095 O ARG A 29 3.165 7.471 6.090 1.00 0.00 O ATOM 1096 CB ARG A 29 5.867 6.460 7.399 1.00 0.00 C ATOM 1097 CG ARG A 29 4.946 6.581 8.614 1.00 0.00 C ATOM 1098 CD ARG A 29 5.726 7.034 9.850 1.00 0.00 C ATOM 1099 NE ARG A 29 4.797 7.260 10.981 1.00 0.00 N ATOM 1100 CZ ARG A 29 5.189 7.406 12.264 1.00 0.00 C ATOM 1101 NH1 ARG A 29 6.497 7.350 12.592 1.00 0.00 N ATOM 1102 NH2 ARG A 29 4.273 7.604 13.193 1.00 0.00 N ATOM 0 H ARG A 29 6.964 5.695 5.298 1.00 0.00 H new ATOM 0 HA ARG A 29 4.405 5.219 6.434 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.655 5.736 7.606 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.354 7.417 7.210 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.149 7.293 8.401 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.470 5.620 8.812 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.465 6.279 10.121 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.273 7.951 9.629 1.00 0.00 H new ATOM 0 HE ARG A 29 3.799 7.308 10.778 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.198 7.196 11.867 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.784 7.461 13.564 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.287 7.645 12.936 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.551 7.716 14.168 1.00 0.00 H new ATOM 1115 N ALA A 30 4.874 7.917 4.676 1.00 0.00 N ATOM 1116 CA ALA A 30 4.226 9.075 4.082 1.00 0.00 C ATOM 1117 C ALA A 30 2.962 8.625 3.346 1.00 0.00 C ATOM 1118 O ALA A 30 2.868 7.479 2.908 1.00 0.00 O ATOM 1119 CB ALA A 30 5.212 9.795 3.161 1.00 0.00 C ATOM 0 H ALA A 30 5.797 7.704 4.299 1.00 0.00 H new ATOM 0 HA ALA A 30 3.924 9.783 4.853 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.726 10.663 2.716 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.078 10.120 3.738 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.536 9.116 2.372 1.00 0.00 H new ATOM 1125 N PRO A 31 1.996 9.576 3.229 1.00 0.00 N ATOM 1126 CA PRO A 31 0.742 9.289 2.554 1.00 0.00 C ATOM 1127 C PRO A 31 0.934 9.247 1.036 1.00 0.00 C ATOM 1128 O PRO A 31 1.843 9.883 0.504 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.206 10.388 3.003 1.00 0.00 C ATOM 1130 CG PRO A 31 0.674 11.504 3.541 1.00 0.00 C ATOM 1131 CD PRO A 31 2.072 10.943 3.736 1.00 0.00 C ATOM 0 HA PRO A 31 0.342 8.308 2.808 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -0.818 10.739 2.172 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -0.889 10.025 3.771 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.693 12.343 2.846 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.279 11.880 4.485 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.813 11.527 3.190 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.363 10.960 4.786 1.00 0.00 H new ATOM 1139 N ARG A 32 0.062 8.494 0.383 1.00 0.00 N ATOM 1140 CA ARG A 32 0.123 8.361 -1.064 1.00 0.00 C ATOM 1141 C ARG A 32 0.049 9.739 -1.726 1.00 0.00 C ATOM 1142 O ARG A 32 -1.013 10.361 -1.756 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.019 7.489 -1.586 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.124 6.188 -0.787 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.897 4.972 -1.688 1.00 0.00 C ATOM 1146 NE ARG A 32 0.394 4.330 -1.355 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.692 3.813 -0.144 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.208 3.860 0.861 1.00 0.00 N ATOM 1149 NH2 ARG A 32 1.877 3.262 0.043 1.00 0.00 N ATOM 0 H ARG A 32 -0.691 7.969 0.828 1.00 0.00 H new ATOM 0 HA ARG A 32 1.071 7.884 -1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.959 8.037 -1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.855 7.261 -2.639 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.389 6.191 0.018 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.107 6.121 -0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.711 4.258 -1.561 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.901 5.278 -2.734 1.00 0.00 H new ATOM 0 HE ARG A 32 1.103 4.275 -2.086 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.121 4.288 0.708 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.025 3.467 1.773 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.552 3.231 -0.721 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.118 2.867 0.952 1.00 0.00 H new ATOM 1162 N LYS A 33 1.188 10.175 -2.241 1.00 0.00 N ATOM 1163 CA LYS A 33 1.265 11.467 -2.902 1.00 0.00 C ATOM 1164 C LYS A 33 1.857 11.286 -4.301 1.00 0.00 C ATOM 1165 O LYS A 33 2.123 10.162 -4.725 1.00 0.00 O ATOM 1166 CB LYS A 33 2.031 12.468 -2.035 1.00 0.00 C ATOM 1167 CG LYS A 33 1.079 13.480 -1.395 1.00 0.00 C ATOM 1168 CD LYS A 33 1.460 13.745 0.064 1.00 0.00 C ATOM 1169 CE LYS A 33 0.888 15.079 0.546 1.00 0.00 C ATOM 1170 NZ LYS A 33 1.100 15.237 2.003 1.00 0.00 N ATOM 0 H LYS A 33 2.066 9.657 -2.214 1.00 0.00 H new ATOM 0 HA LYS A 33 0.268 11.889 -3.030 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.579 11.936 -1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.769 12.991 -2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.104 14.414 -1.957 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.057 13.105 -1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.088 12.937 0.693 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.545 13.753 0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.365 15.901 0.012 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.177 15.128 0.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.736 16.162 2.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.596 14.482 2.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.117 15.178 2.214 1.00 0.00 H new ATOM 1183 N LYS A 34 2.046 12.408 -4.978 1.00 0.00 N ATOM 1184 CA LYS A 34 2.602 12.387 -6.321 1.00 0.00 C ATOM 1185 C LYS A 34 3.433 13.653 -6.544 1.00 0.00 C ATOM 1186 O LYS A 34 3.220 14.377 -7.516 1.00 0.00 O ATOM 1187 CB LYS A 34 1.494 12.188 -7.356 1.00 0.00 C ATOM 1188 CG LYS A 34 1.011 10.737 -7.370 1.00 0.00 C ATOM 1189 CD LYS A 34 0.391 10.378 -8.723 1.00 0.00 C ATOM 1190 CE LYS A 34 -1.070 10.825 -8.791 1.00 0.00 C ATOM 1191 NZ LYS A 34 -1.965 9.746 -8.317 1.00 0.00 N ATOM 0 H LYS A 34 1.824 13.338 -4.622 1.00 0.00 H new ATOM 0 HA LYS A 34 3.275 11.538 -6.442 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.658 12.851 -7.131 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.862 12.462 -8.345 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.847 10.070 -7.161 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.277 10.587 -6.578 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.958 10.852 -9.524 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.454 9.301 -8.882 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.212 11.717 -8.181 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.327 11.095 -9.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.953 10.066 -8.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.841 8.904 -8.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.730 9.508 -7.332 1.00 0.00 H new ATOM 1204 N GLY A 35 4.362 13.882 -5.628 1.00 0.00 N ATOM 1205 CA GLY A 35 5.226 15.048 -5.713 1.00 0.00 C ATOM 1206 C GLY A 35 6.587 14.679 -6.304 1.00 0.00 C ATOM 1207 O GLY A 35 7.232 13.735 -5.849 1.00 0.00 O ATOM 0 H GLY A 35 4.536 13.280 -4.823 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.753 15.812 -6.330 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.361 15.478 -4.721 1.00 0.00 H new ATOM 1211 N CYS A 36 6.986 15.444 -7.311 1.00 0.00 N ATOM 1212 CA CYS A 36 8.259 15.210 -7.969 1.00 0.00 C ATOM 1213 C CYS A 36 9.377 15.440 -6.950 1.00 0.00 C ATOM 1214 O CYS A 36 9.532 16.546 -6.433 1.00 0.00 O ATOM 1215 CB CYS A 36 8.426 16.092 -9.208 1.00 0.00 C ATOM 1216 SG CYS A 36 10.129 15.941 -9.860 1.00 0.00 S ATOM 0 H CYS A 36 6.449 16.226 -7.686 1.00 0.00 H new ATOM 0 HA CYS A 36 8.302 14.181 -8.327 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.708 15.798 -9.973 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.215 17.131 -8.956 1.00 0.00 H new ATOM 0 HG CYS A 36 10.120 16.130 -11.146 1.00 0.00 H new ATOM 1221 N TRP A 37 10.127 14.379 -6.692 1.00 0.00 N ATOM 1222 CA TRP A 37 11.226 14.453 -5.744 1.00 0.00 C ATOM 1223 C TRP A 37 12.455 14.985 -6.485 1.00 0.00 C ATOM 1224 O TRP A 37 13.577 14.555 -6.222 1.00 0.00 O ATOM 1225 CB TRP A 37 11.470 13.095 -5.081 1.00 0.00 C ATOM 1226 CG TRP A 37 10.469 12.012 -5.493 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.218 11.834 -5.049 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.689 10.961 -6.457 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.617 10.748 -5.652 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.540 10.200 -6.536 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.821 10.662 -7.235 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.412 9.091 -7.380 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.676 9.551 -8.075 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.527 8.775 -8.166 1.00 0.00 C ATOM 0 H TRP A 37 9.996 13.464 -7.123 1.00 0.00 H new ATOM 0 HA TRP A 37 10.987 15.137 -4.929 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.477 12.758 -5.327 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.431 13.218 -3.999 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.740 12.462 -4.312 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.670 10.410 -5.481 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.730 11.243 -7.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.502 8.510 -7.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.516 9.278 -8.696 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.494 7.932 -8.840 1.00 0.00 H new ATOM 1245 N LYS A 38 12.201 15.913 -7.395 1.00 0.00 N ATOM 1246 CA LYS A 38 13.272 16.509 -8.175 1.00 0.00 C ATOM 1247 C LYS A 38 13.142 18.033 -8.132 1.00 0.00 C ATOM 1248 O LYS A 38 14.119 18.735 -7.877 1.00 0.00 O ATOM 1249 CB LYS A 38 13.287 15.933 -9.593 1.00 0.00 C ATOM 1250 CG LYS A 38 14.710 15.573 -10.024 1.00 0.00 C ATOM 1251 CD LYS A 38 15.051 14.131 -9.645 1.00 0.00 C ATOM 1252 CE LYS A 38 16.352 14.067 -8.844 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.009 12.753 -9.026 1.00 0.00 N ATOM 0 H LYS A 38 11.269 16.267 -7.610 1.00 0.00 H new ATOM 0 HA LYS A 38 14.241 16.259 -7.744 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.655 15.046 -9.636 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.865 16.659 -10.288 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.811 15.703 -11.102 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.419 16.254 -9.553 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.238 13.703 -9.059 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.145 13.527 -10.547 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.023 14.863 -9.165 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.144 14.233 -7.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.891 12.727 -8.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.373 11.998 -8.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.225 12.610 -10.033 1.00 0.00 H new ATOM 1266 N CYS A 39 11.928 18.498 -8.386 1.00 0.00 N ATOM 1267 CA CYS A 39 11.658 19.926 -8.379 1.00 0.00 C ATOM 1268 C CYS A 39 10.798 20.247 -7.155 1.00 0.00 C ATOM 1269 O CYS A 39 10.901 21.333 -6.587 1.00 0.00 O ATOM 1270 CB CYS A 39 10.993 20.382 -9.680 1.00 0.00 C ATOM 1271 SG CYS A 39 9.514 19.360 -10.018 1.00 0.00 S ATOM 0 H CYS A 39 11.121 17.912 -8.598 1.00 0.00 H new ATOM 0 HA CYS A 39 12.597 20.476 -8.316 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.710 21.432 -9.605 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.698 20.300 -10.507 1.00 0.00 H new ATOM 0 HG CYS A 39 9.847 18.103 -10.024 1.00 0.00 H new ATOM 1276 N GLY A 40 9.969 19.281 -6.785 1.00 0.00 N ATOM 1277 CA GLY A 40 9.091 19.447 -5.639 1.00 0.00 C ATOM 1278 C GLY A 40 7.697 19.899 -6.077 1.00 0.00 C ATOM 1279 O GLY A 40 6.953 20.481 -5.290 1.00 0.00 O ATOM 0 H GLY A 40 9.887 18.381 -7.259 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.017 18.506 -5.094 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.516 20.180 -4.954 1.00 0.00 H new ATOM 1283 N LYS A 41 7.384 19.613 -7.332 1.00 0.00 N ATOM 1284 CA LYS A 41 6.093 19.983 -7.884 1.00 0.00 C ATOM 1285 C LYS A 41 5.141 18.788 -7.788 1.00 0.00 C ATOM 1286 O LYS A 41 5.490 17.678 -8.187 1.00 0.00 O ATOM 1287 CB LYS A 41 6.252 20.528 -9.305 1.00 0.00 C ATOM 1288 CG LYS A 41 5.520 21.862 -9.466 1.00 0.00 C ATOM 1289 CD LYS A 41 4.698 21.883 -10.757 1.00 0.00 C ATOM 1290 CE LYS A 41 3.317 22.495 -10.518 1.00 0.00 C ATOM 1291 NZ LYS A 41 3.182 23.773 -11.251 1.00 0.00 N ATOM 0 H LYS A 41 8.003 19.129 -7.982 1.00 0.00 H new ATOM 0 HA LYS A 41 5.650 20.793 -7.305 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.310 20.660 -9.531 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.861 19.806 -10.021 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.865 22.027 -8.611 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.242 22.678 -9.477 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.226 22.456 -11.519 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.589 20.868 -11.139 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.543 21.799 -10.843 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.167 22.663 -9.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.239 24.175 -11.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.908 24.440 -10.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.304 23.603 -12.270 1.00 0.00 H new ATOM 1304 N GLU A 42 3.957 19.056 -7.256 1.00 0.00 N ATOM 1305 CA GLU A 42 2.953 18.018 -7.102 1.00 0.00 C ATOM 1306 C GLU A 42 2.073 17.941 -8.352 1.00 0.00 C ATOM 1307 O GLU A 42 1.461 18.932 -8.745 1.00 0.00 O ATOM 1308 CB GLU A 42 2.108 18.254 -5.849 1.00 0.00 C ATOM 1309 CG GLU A 42 1.257 19.518 -5.992 1.00 0.00 C ATOM 1310 CD GLU A 42 0.515 19.828 -4.690 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -0.510 19.197 -4.395 1.00 0.00 O ATOM 1312 OE2 GLU A 42 1.041 20.764 -3.973 1.00 0.00 O ATOM 0 H GLU A 42 3.671 19.978 -6.926 1.00 0.00 H new ATOM 0 HA GLU A 42 3.462 17.062 -6.981 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.462 17.394 -5.675 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.758 18.346 -4.979 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.893 20.361 -6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.539 19.388 -6.802 1.00 0.00 H new ATOM 1320 N GLY A 43 2.037 16.754 -8.940 1.00 0.00 N ATOM 1321 CA GLY A 43 1.242 16.536 -10.136 1.00 0.00 C ATOM 1322 C GLY A 43 2.022 15.724 -11.172 1.00 0.00 C ATOM 1323 O GLY A 43 1.490 14.782 -11.757 1.00 0.00 O ATOM 0 H GLY A 43 2.546 15.934 -8.610 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.322 16.012 -9.875 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.952 17.495 -10.564 1.00 0.00 H new ATOM 1327 N HIS A 44 3.271 16.120 -11.368 1.00 0.00 N ATOM 1328 CA HIS A 44 4.131 15.442 -12.324 1.00 0.00 C ATOM 1329 C HIS A 44 5.143 14.571 -11.576 1.00 0.00 C ATOM 1330 O HIS A 44 5.205 14.601 -10.348 1.00 0.00 O ATOM 1331 CB HIS A 44 4.795 16.446 -13.268 1.00 0.00 C ATOM 1332 CG HIS A 44 5.987 17.154 -12.670 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.918 18.441 -12.163 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.276 16.743 -12.502 1.00 0.00 C ATOM 1335 CE1 HIS A 44 7.119 18.778 -11.715 1.00 0.00 C ATOM 1336 NE2 HIS A 44 7.959 17.725 -11.926 1.00 0.00 N ATOM 0 H HIS A 44 3.709 16.902 -10.881 1.00 0.00 H new ATOM 0 HA HIS A 44 3.532 14.784 -12.953 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.110 15.926 -14.172 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.057 17.189 -13.569 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.674 15.781 -12.789 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.386 19.722 -11.262 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.949 17.696 -11.682 1.00 0.00 H new ATOM 1344 N GLN A 45 5.913 13.818 -12.348 1.00 0.00 N ATOM 1345 CA GLN A 45 6.919 12.942 -11.775 1.00 0.00 C ATOM 1346 C GLN A 45 8.281 13.202 -12.422 1.00 0.00 C ATOM 1347 O GLN A 45 8.358 13.802 -13.493 1.00 0.00 O ATOM 1348 CB GLN A 45 6.515 11.473 -11.918 1.00 0.00 C ATOM 1349 CG GLN A 45 6.626 11.015 -13.374 1.00 0.00 C ATOM 1350 CD GLN A 45 5.446 10.119 -13.758 1.00 0.00 C ATOM 1351 OE1 GLN A 45 4.290 10.458 -13.570 1.00 0.00 O ATOM 1352 NE2 GLN A 45 5.802 8.960 -14.306 1.00 0.00 N ATOM 0 H GLN A 45 5.860 13.797 -13.366 1.00 0.00 H new ATOM 0 HA GLN A 45 6.997 13.160 -10.710 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.153 10.853 -11.288 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.492 11.337 -11.567 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.656 11.884 -14.031 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.561 10.473 -13.518 1.00 0.00 H new ATOM 0 HE21 GLN A 45 6.789 8.739 -14.435 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.088 8.293 -14.597 1.00 0.00 H new ATOM 1361 N MET A 46 9.320 12.735 -11.747 1.00 0.00 N ATOM 1362 CA MET A 46 10.676 12.909 -12.244 1.00 0.00 C ATOM 1363 C MET A 46 10.787 12.456 -13.701 1.00 0.00 C ATOM 1364 O MET A 46 11.409 13.132 -14.519 1.00 0.00 O ATOM 1365 CB MET A 46 11.644 12.098 -11.380 1.00 0.00 C ATOM 1366 CG MET A 46 13.072 12.197 -11.921 1.00 0.00 C ATOM 1367 SD MET A 46 13.370 10.890 -13.099 1.00 0.00 S ATOM 1368 CE MET A 46 14.160 9.690 -12.039 1.00 0.00 C ATOM 0 H MET A 46 9.252 12.236 -10.860 1.00 0.00 H new ATOM 0 HA MET A 46 10.930 13.968 -12.192 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.614 12.462 -10.353 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.331 11.054 -11.358 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.224 13.167 -12.395 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.786 12.128 -11.100 1.00 0.00 H new ATOM 0 HE1 MET A 46 14.415 8.803 -12.620 1.00 0.00 H new ATOM 0 HE2 MET A 46 15.068 10.120 -11.616 1.00 0.00 H new ATOM 0 HE3 MET A 46 13.480 9.413 -11.233 1.00 0.00 H new ATOM 1378 N LYS A 47 10.176 11.314 -13.980 1.00 0.00 N ATOM 1379 CA LYS A 47 10.199 10.762 -15.325 1.00 0.00 C ATOM 1380 C LYS A 47 9.661 11.803 -16.308 1.00 0.00 C ATOM 1381 O LYS A 47 10.149 11.911 -17.432 1.00 0.00 O ATOM 1382 CB LYS A 47 9.450 9.429 -15.370 1.00 0.00 C ATOM 1383 CG LYS A 47 9.472 8.836 -16.779 1.00 0.00 C ATOM 1384 CD LYS A 47 8.138 8.164 -17.112 1.00 0.00 C ATOM 1385 CE LYS A 47 7.026 9.203 -17.276 1.00 0.00 C ATOM 1386 NZ LYS A 47 6.815 9.515 -18.707 1.00 0.00 N ATOM 0 H LYS A 47 9.662 10.756 -13.298 1.00 0.00 H new ATOM 0 HA LYS A 47 11.222 10.537 -15.627 1.00 0.00 H new ATOM 0 HB2 LYS A 47 9.905 8.728 -14.670 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.419 9.576 -15.049 1.00 0.00 H new ATOM 0 HG2 LYS A 47 9.678 9.622 -17.505 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.280 8.108 -16.859 1.00 0.00 H new ATOM 0 HD2 LYS A 47 8.238 7.585 -18.030 1.00 0.00 H new ATOM 0 HD3 LYS A 47 7.872 7.463 -16.320 1.00 0.00 H new ATOM 0 HE2 LYS A 47 6.101 8.826 -16.840 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.287 10.112 -16.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.986 10.528 -18.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.473 8.955 -19.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 5.837 9.282 -18.973 1.00 0.00 H new ATOM 1399 N ASP A 48 8.664 12.545 -15.849 1.00 0.00 N ATOM 1400 CA ASP A 48 8.055 13.574 -16.674 1.00 0.00 C ATOM 1401 C ASP A 48 8.329 14.946 -16.056 1.00 0.00 C ATOM 1402 O ASP A 48 7.522 15.865 -16.190 1.00 0.00 O ATOM 1403 CB ASP A 48 6.539 13.388 -16.757 1.00 0.00 C ATOM 1404 CG ASP A 48 6.004 13.045 -18.148 1.00 0.00 C ATOM 1405 OD1 ASP A 48 6.507 12.129 -18.818 1.00 0.00 O ATOM 1406 OD2 ASP A 48 5.015 13.770 -18.547 1.00 0.00 O ATOM 0 H ASP A 48 8.263 12.454 -14.916 1.00 0.00 H new ATOM 0 HA ASP A 48 8.483 13.501 -17.674 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.247 12.596 -16.067 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.057 14.303 -16.414 1.00 0.00 H new ATOM 1412 N CYS A 49 9.472 15.043 -15.391 1.00 0.00 N ATOM 1413 CA CYS A 49 9.864 16.287 -14.753 1.00 0.00 C ATOM 1414 C CYS A 49 9.728 17.416 -15.776 1.00 0.00 C ATOM 1415 O CYS A 49 10.474 17.468 -16.752 1.00 0.00 O ATOM 1416 CB CYS A 49 11.279 16.207 -14.176 1.00 0.00 C ATOM 1417 SG CYS A 49 11.619 17.681 -13.146 1.00 0.00 S ATOM 0 H CYS A 49 10.139 14.279 -15.281 1.00 0.00 H new ATOM 0 HA CYS A 49 9.208 16.485 -13.905 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.386 15.302 -13.577 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.007 16.142 -14.984 1.00 0.00 H new ATOM 0 HG CYS A 49 12.822 17.602 -12.659 1.00 0.00 H new ATOM 1422 N THR A 50 8.769 18.294 -15.518 1.00 0.00 N ATOM 1423 CA THR A 50 8.526 19.419 -16.405 1.00 0.00 C ATOM 1424 C THR A 50 9.583 20.505 -16.192 1.00 0.00 C ATOM 1425 O THR A 50 9.547 21.548 -16.842 1.00 0.00 O ATOM 1426 CB THR A 50 7.096 19.908 -16.167 1.00 0.00 C ATOM 1427 OG1 THR A 50 6.911 20.929 -17.145 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.941 20.638 -14.832 1.00 0.00 C ATOM 0 H THR A 50 8.151 18.249 -14.707 1.00 0.00 H new ATOM 0 HA THR A 50 8.615 19.124 -17.451 1.00 0.00 H new ATOM 0 HB THR A 50 6.413 19.059 -16.198 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.781 21.303 -17.396 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.908 20.964 -14.713 1.00 0.00 H new ATOM 0 HG22 THR A 50 7.205 19.965 -14.016 1.00 0.00 H new ATOM 0 HG23 THR A 50 7.600 21.506 -14.814 1.00 0.00 H new