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 150:sc= -0.275 USER MOD Set 1.2: A 39 CYS SG : rot -56:sc= -3.95! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -8.91! C(o=-13!,f=-13!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 169:sc= -0.397 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.565 K(o=-2.5,f=-8.5!) USER MOD Set 2.3: A 18 CYS SG : rot -63:sc= -2.28! USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.379 K(o=-2.5,f=-9.1) USER MOD Set 2.5: A 28 CYS SG : rot 78:sc= 0.0106 USER MOD Single : A 5 ASN : amide:sc= -0.0166 X(o=-0.017,f=-0.039) USER MOD Single : A 8 ASN : amide:sc= -12.3! C(o=-12!,f=-17!) USER MOD Single : A 9 GLN : amide:sc= -3.07 X(o=-3.1,f=-2.8!) 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+ -163:sc= 0.927 (180deg=0.478) 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= -2.32 K(o=-2.3,f=-0.88) 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= -0.873 K(o=-0.87,f=-2.6!) 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 -34:sc= 0.926 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.215 -9.633 -3.719 1.00 0.00 N ATOM 714 CA ASN A 5 7.871 -8.581 -4.478 1.00 0.00 C ATOM 715 C ASN A 5 8.610 -7.650 -3.515 1.00 0.00 C ATOM 716 O ASN A 5 9.530 -6.939 -3.916 1.00 0.00 O ATOM 717 CB ASN A 5 6.853 -7.746 -5.256 1.00 0.00 C ATOM 718 CG ASN A 5 7.379 -7.399 -6.650 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.636 -8.260 -7.476 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.524 -6.095 -6.865 1.00 0.00 N ATOM 0 HA ASN A 5 8.562 -9.050 -5.179 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.917 -8.297 -5.344 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.634 -6.830 -4.708 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.869 -5.762 -7.765 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.290 -5.428 -6.130 1.00 0.00 H new ATOM 727 N PHE A 6 8.178 -7.682 -2.262 1.00 0.00 N ATOM 728 CA PHE A 6 8.788 -6.849 -1.239 1.00 0.00 C ATOM 729 C PHE A 6 10.272 -7.180 -1.075 1.00 0.00 C ATOM 730 O PHE A 6 11.022 -6.405 -0.483 1.00 0.00 O ATOM 731 CB PHE A 6 8.062 -7.151 0.073 1.00 0.00 C ATOM 732 CG PHE A 6 8.836 -6.728 1.324 1.00 0.00 C ATOM 733 CD1 PHE A 6 8.823 -5.428 1.725 1.00 0.00 C ATOM 734 CD2 PHE A 6 9.538 -7.652 2.034 1.00 0.00 C ATOM 735 CE1 PHE A 6 9.541 -5.036 2.886 1.00 0.00 C ATOM 736 CE2 PHE A 6 10.256 -7.258 3.194 1.00 0.00 C ATOM 737 CZ PHE A 6 10.242 -5.960 3.595 1.00 0.00 C ATOM 0 H PHE A 6 7.413 -8.271 -1.933 1.00 0.00 H new ATOM 0 HA PHE A 6 8.707 -5.798 -1.517 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.097 -6.645 0.067 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.861 -8.221 0.127 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.267 -4.694 1.161 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.549 -8.684 1.716 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.530 -4.004 3.205 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.814 -7.991 3.758 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.788 -5.662 4.478 1.00 0.00 H new ATOM 747 N ARG A 7 10.652 -8.330 -1.611 1.00 0.00 N ATOM 748 CA ARG A 7 12.033 -8.772 -1.531 1.00 0.00 C ATOM 749 C ARG A 7 12.957 -7.753 -2.203 1.00 0.00 C ATOM 750 O ARG A 7 14.175 -7.808 -2.034 1.00 0.00 O ATOM 751 CB ARG A 7 12.216 -10.135 -2.203 1.00 0.00 C ATOM 752 CG ARG A 7 11.969 -10.041 -3.709 1.00 0.00 C ATOM 753 CD ARG A 7 12.212 -11.389 -4.390 1.00 0.00 C ATOM 754 NE ARG A 7 13.648 -11.542 -4.713 1.00 0.00 N ATOM 755 CZ ARG A 7 14.260 -10.936 -5.752 1.00 0.00 C ATOM 756 NH1 ARG A 7 13.563 -10.129 -6.581 1.00 0.00 N ATOM 757 NH2 ARG A 7 15.549 -11.143 -5.946 1.00 0.00 N ATOM 0 H ARG A 7 10.027 -8.969 -2.103 1.00 0.00 H new ATOM 0 HA ARG A 7 12.291 -8.862 -0.476 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.225 -10.503 -2.019 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.528 -10.857 -1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.945 -9.716 -3.894 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.626 -9.287 -4.142 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.890 -12.199 -3.736 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.617 -11.458 -5.300 1.00 0.00 H new ATOM 0 HE ARG A 7 14.211 -12.144 -4.112 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.567 -9.974 -6.424 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.033 -9.674 -7.364 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.068 -11.754 -5.315 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.026 -10.692 -6.727 1.00 0.00 H new ATOM 770 N ASN A 8 12.343 -6.848 -2.950 1.00 0.00 N ATOM 771 CA ASN A 8 13.094 -5.818 -3.647 1.00 0.00 C ATOM 772 C ASN A 8 13.915 -5.017 -2.635 1.00 0.00 C ATOM 773 O ASN A 8 15.037 -4.607 -2.925 1.00 0.00 O ATOM 774 CB ASN A 8 12.158 -4.848 -4.370 1.00 0.00 C ATOM 775 CG ASN A 8 11.211 -4.161 -3.383 1.00 0.00 C ATOM 776 OD1 ASN A 8 10.873 -4.690 -2.338 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.803 -2.957 -3.774 1.00 0.00 N ATOM 0 H ASN A 8 11.333 -6.806 -3.088 1.00 0.00 H new ATOM 0 HA ASN A 8 13.740 -6.307 -4.376 1.00 0.00 H new ATOM 0 HB2 ASN A 8 12.745 -4.097 -4.899 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.579 -5.387 -5.120 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.168 -2.418 -3.186 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.125 -2.573 -4.662 1.00 0.00 H new ATOM 784 N GLN A 9 13.322 -4.819 -1.466 1.00 0.00 N ATOM 785 CA GLN A 9 13.985 -4.075 -0.409 1.00 0.00 C ATOM 786 C GLN A 9 15.306 -4.748 -0.033 1.00 0.00 C ATOM 787 O GLN A 9 16.117 -4.172 0.692 1.00 0.00 O ATOM 788 CB GLN A 9 13.076 -3.932 0.814 1.00 0.00 C ATOM 789 CG GLN A 9 11.876 -3.034 0.503 1.00 0.00 C ATOM 790 CD GLN A 9 11.169 -2.599 1.789 1.00 0.00 C ATOM 791 OE1 GLN A 9 11.755 -2.528 2.856 1.00 0.00 O ATOM 792 NE2 GLN A 9 9.880 -2.314 1.627 1.00 0.00 N ATOM 0 H GLN A 9 12.391 -5.161 -1.228 1.00 0.00 H new ATOM 0 HA GLN A 9 14.203 -3.073 -0.779 1.00 0.00 H new ATOM 0 HB2 GLN A 9 12.727 -4.915 1.129 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.642 -3.513 1.646 1.00 0.00 H new ATOM 0 HG2 GLN A 9 12.208 -2.155 -0.049 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.175 -3.567 -0.139 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.452 -2.395 0.705 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.320 -2.015 2.425 1.00 0.00 H new ATOM 801 N ARG A 10 15.484 -5.958 -0.543 1.00 0.00 N ATOM 802 CA ARG A 10 16.693 -6.715 -0.271 1.00 0.00 C ATOM 803 C ARG A 10 17.927 -5.914 -0.689 1.00 0.00 C ATOM 804 O ARG A 10 19.043 -6.224 -0.274 1.00 0.00 O ATOM 805 CB ARG A 10 16.685 -8.052 -1.014 1.00 0.00 C ATOM 806 CG ARG A 10 16.739 -7.837 -2.528 1.00 0.00 C ATOM 807 CD ARG A 10 16.237 -9.074 -3.276 1.00 0.00 C ATOM 808 NE ARG A 10 15.578 -8.670 -4.538 1.00 0.00 N ATOM 809 CZ ARG A 10 16.239 -8.403 -5.684 1.00 0.00 C ATOM 810 NH1 ARG A 10 17.584 -8.495 -5.738 1.00 0.00 N ATOM 811 NH2 ARG A 10 15.549 -8.050 -6.754 1.00 0.00 N ATOM 0 H ARG A 10 14.810 -6.433 -1.144 1.00 0.00 H new ATOM 0 HA ARG A 10 16.728 -6.909 0.801 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.537 -8.653 -0.698 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.786 -8.611 -0.754 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.132 -6.973 -2.798 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.762 -7.615 -2.831 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.071 -9.743 -3.489 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.536 -9.627 -2.651 1.00 0.00 H new ATOM 0 HE ARG A 10 14.561 -8.588 -4.542 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.110 -8.768 -4.908 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.075 -8.291 -6.609 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.532 -7.983 -6.706 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.033 -7.845 -7.628 1.00 0.00 H new ATOM 824 N LYS A 11 17.685 -4.899 -1.505 1.00 0.00 N ATOM 825 CA LYS A 11 18.764 -4.050 -1.984 1.00 0.00 C ATOM 826 C LYS A 11 18.657 -2.675 -1.321 1.00 0.00 C ATOM 827 O LYS A 11 19.309 -2.418 -0.310 1.00 0.00 O ATOM 828 CB LYS A 11 18.764 -3.996 -3.513 1.00 0.00 C ATOM 829 CG LYS A 11 19.951 -3.183 -4.033 1.00 0.00 C ATOM 830 CD LYS A 11 20.506 -3.788 -5.324 1.00 0.00 C ATOM 831 CE LYS A 11 19.662 -3.374 -6.531 1.00 0.00 C ATOM 832 NZ LYS A 11 20.114 -2.066 -7.055 1.00 0.00 N ATOM 0 H LYS A 11 16.758 -4.645 -1.847 1.00 0.00 H new ATOM 0 HA LYS A 11 19.731 -4.467 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.807 -5.008 -3.916 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.833 -3.552 -3.865 1.00 0.00 H new ATOM 0 HG2 LYS A 11 19.640 -2.154 -4.214 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.734 -3.151 -3.276 1.00 0.00 H new ATOM 0 HD2 LYS A 11 21.537 -3.464 -5.468 1.00 0.00 H new ATOM 0 HD3 LYS A 11 20.522 -4.875 -5.243 1.00 0.00 H new ATOM 0 HE2 LYS A 11 19.737 -4.131 -7.312 1.00 0.00 H new ATOM 0 HE3 LYS A 11 18.612 -3.315 -6.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 19.531 -1.800 -7.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 20.020 -1.343 -6.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.110 -2.134 -7.347 1.00 0.00 H new ATOM 845 N THR A 12 17.832 -1.828 -1.918 1.00 0.00 N ATOM 846 CA THR A 12 17.633 -0.486 -1.397 1.00 0.00 C ATOM 847 C THR A 12 16.649 0.287 -2.278 1.00 0.00 C ATOM 848 O THR A 12 16.895 1.441 -2.625 1.00 0.00 O ATOM 849 CB THR A 12 19.003 0.185 -1.283 1.00 0.00 C ATOM 850 OG1 THR A 12 18.831 1.153 -0.251 1.00 0.00 O ATOM 851 CG2 THR A 12 19.352 1.017 -2.519 1.00 0.00 C ATOM 0 H THR A 12 17.294 -2.044 -2.757 1.00 0.00 H new ATOM 0 HA THR A 12 17.183 -0.509 -0.404 1.00 0.00 H new ATOM 0 HB THR A 12 19.768 -0.576 -1.129 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.673 1.634 -0.110 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.334 1.471 -2.386 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.366 0.374 -3.399 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.605 1.800 -2.654 1.00 0.00 H new ATOM 859 N VAL A 13 15.556 -0.381 -2.616 1.00 0.00 N ATOM 860 CA VAL A 13 14.533 0.229 -3.450 1.00 0.00 C ATOM 861 C VAL A 13 14.326 1.680 -3.014 1.00 0.00 C ATOM 862 O VAL A 13 14.586 2.031 -1.864 1.00 0.00 O ATOM 863 CB VAL A 13 13.250 -0.602 -3.395 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.422 -1.927 -4.142 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.811 -0.839 -1.949 1.00 0.00 C ATOM 0 H VAL A 13 15.356 -1.339 -2.328 1.00 0.00 H new ATOM 0 HA VAL A 13 14.849 0.245 -4.493 1.00 0.00 H new ATOM 0 HB VAL A 13 12.463 -0.037 -3.894 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.495 -2.498 -4.087 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.664 -1.727 -5.186 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.229 -2.500 -3.685 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.897 -1.432 -1.939 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.596 -1.373 -1.413 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.627 0.119 -1.463 1.00 0.00 H new ATOM 875 N LYS A 14 13.857 2.486 -3.957 1.00 0.00 N ATOM 876 CA LYS A 14 13.611 3.893 -3.685 1.00 0.00 C ATOM 877 C LYS A 14 12.106 4.122 -3.534 1.00 0.00 C ATOM 878 O LYS A 14 11.314 3.600 -4.315 1.00 0.00 O ATOM 879 CB LYS A 14 14.262 4.767 -4.757 1.00 0.00 C ATOM 880 CG LYS A 14 13.852 6.233 -4.593 1.00 0.00 C ATOM 881 CD LYS A 14 13.445 6.842 -5.935 1.00 0.00 C ATOM 882 CE LYS A 14 14.653 7.451 -6.650 1.00 0.00 C ATOM 883 NZ LYS A 14 14.699 8.915 -6.432 1.00 0.00 N ATOM 0 H LYS A 14 13.641 2.192 -4.909 1.00 0.00 H new ATOM 0 HA LYS A 14 14.075 4.187 -2.743 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.347 4.680 -4.693 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.971 4.413 -5.746 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.022 6.306 -3.890 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.680 6.801 -4.168 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.994 6.075 -6.565 1.00 0.00 H new ATOM 0 HD3 LYS A 14 12.688 7.609 -5.775 1.00 0.00 H new ATOM 0 HE2 LYS A 14 15.571 6.993 -6.281 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.597 7.238 -7.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 15.329 9.351 -7.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.743 9.311 -6.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.057 9.113 -5.476 1.00 0.00 H new ATOM 896 N CYS A 15 11.758 4.904 -2.522 1.00 0.00 N ATOM 897 CA CYS A 15 10.362 5.210 -2.258 1.00 0.00 C ATOM 898 C CYS A 15 9.875 6.190 -3.327 1.00 0.00 C ATOM 899 O CYS A 15 10.333 7.330 -3.383 1.00 0.00 O ATOM 900 CB CYS A 15 10.160 5.759 -0.844 1.00 0.00 C ATOM 901 SG CYS A 15 8.378 6.028 -0.526 1.00 0.00 S ATOM 0 H CYS A 15 12.419 5.335 -1.875 1.00 0.00 H new ATOM 0 HA CYS A 15 9.771 4.296 -2.309 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.567 5.061 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.704 6.696 -0.728 1.00 0.00 H new ATOM 0 HG CYS A 15 8.194 6.265 0.739 1.00 0.00 H new ATOM 906 N PHE A 16 8.951 5.711 -4.147 1.00 0.00 N ATOM 907 CA PHE A 16 8.397 6.531 -5.211 1.00 0.00 C ATOM 908 C PHE A 16 7.362 7.516 -4.661 1.00 0.00 C ATOM 909 O PHE A 16 6.702 8.219 -5.425 1.00 0.00 O ATOM 910 CB PHE A 16 7.708 5.583 -6.194 1.00 0.00 C ATOM 911 CG PHE A 16 8.668 4.883 -7.159 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.614 5.604 -7.819 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.574 3.541 -7.358 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.505 4.954 -8.714 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.464 2.891 -8.252 1.00 0.00 C ATOM 916 CZ PHE A 16 10.411 3.612 -8.912 1.00 0.00 C ATOM 0 H PHE A 16 8.572 4.765 -4.096 1.00 0.00 H new ATOM 0 HA PHE A 16 9.190 7.106 -5.689 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.160 4.828 -5.631 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.974 6.145 -6.771 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.688 6.670 -7.663 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.821 2.969 -6.835 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.257 5.526 -9.237 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.390 1.825 -8.409 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.088 3.118 -9.593 1.00 0.00 H new ATOM 926 N ASN A 17 7.254 7.535 -3.341 1.00 0.00 N ATOM 927 CA ASN A 17 6.311 8.422 -2.680 1.00 0.00 C ATOM 928 C ASN A 17 7.047 9.674 -2.198 1.00 0.00 C ATOM 929 O ASN A 17 6.705 10.788 -2.591 1.00 0.00 O ATOM 930 CB ASN A 17 5.681 7.745 -1.461 1.00 0.00 C ATOM 931 CG ASN A 17 4.345 8.400 -1.102 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.553 8.764 -1.955 1.00 0.00 O ATOM 933 ND2 ASN A 17 4.140 8.526 0.206 1.00 0.00 N ATOM 0 H ASN A 17 7.804 6.951 -2.711 1.00 0.00 H new ATOM 0 HA ASN A 17 5.529 8.677 -3.395 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.527 6.686 -1.667 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.362 7.809 -0.612 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.277 8.949 0.549 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.845 8.200 0.867 1.00 0.00 H new ATOM 940 N CYS A 18 8.044 9.447 -1.355 1.00 0.00 N ATOM 941 CA CYS A 18 8.831 10.544 -0.816 1.00 0.00 C ATOM 942 C CYS A 18 10.046 10.753 -1.721 1.00 0.00 C ATOM 943 O CYS A 18 10.411 11.889 -2.023 1.00 0.00 O ATOM 944 CB CYS A 18 9.239 10.286 0.637 1.00 0.00 C ATOM 945 SG CYS A 18 10.207 8.737 0.749 1.00 0.00 S ATOM 0 H CYS A 18 8.325 8.521 -1.032 1.00 0.00 H new ATOM 0 HA CYS A 18 8.230 11.453 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.830 11.122 1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.351 10.216 1.266 1.00 0.00 H new ATOM 0 HG CYS A 18 9.462 7.733 0.391 1.00 0.00 H new ATOM 950 N GLY A 19 10.640 9.641 -2.129 1.00 0.00 N ATOM 951 CA GLY A 19 11.806 9.689 -2.994 1.00 0.00 C ATOM 952 C GLY A 19 13.076 9.327 -2.222 1.00 0.00 C ATOM 953 O GLY A 19 14.163 9.797 -2.552 1.00 0.00 O ATOM 0 H GLY A 19 10.335 8.701 -1.876 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.674 8.999 -3.827 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.907 10.687 -3.420 1.00 0.00 H new ATOM 957 N LYS A 20 12.896 8.493 -1.207 1.00 0.00 N ATOM 958 CA LYS A 20 14.014 8.063 -0.385 1.00 0.00 C ATOM 959 C LYS A 20 14.466 6.672 -0.835 1.00 0.00 C ATOM 960 O LYS A 20 14.001 6.163 -1.853 1.00 0.00 O ATOM 961 CB LYS A 20 13.650 8.141 1.098 1.00 0.00 C ATOM 962 CG LYS A 20 13.912 9.543 1.654 1.00 0.00 C ATOM 963 CD LYS A 20 14.729 9.478 2.946 1.00 0.00 C ATOM 964 CE LYS A 20 13.818 9.532 4.173 1.00 0.00 C ATOM 965 NZ LYS A 20 14.432 8.807 5.307 1.00 0.00 N ATOM 0 H LYS A 20 11.993 8.104 -0.936 1.00 0.00 H new ATOM 0 HA LYS A 20 14.863 8.733 -0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.600 7.883 1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 20 14.232 7.409 1.658 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.445 10.138 0.912 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.964 10.045 1.844 1.00 0.00 H new ATOM 0 HD2 LYS A 20 15.315 8.559 2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.435 10.308 2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.636 10.570 4.453 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.850 9.092 3.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.800 8.854 6.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.583 7.813 5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.345 9.244 5.545 1.00 0.00 H new ATOM 978 N GLU A 21 15.367 6.096 -0.053 1.00 0.00 N ATOM 979 CA GLU A 21 15.888 4.774 -0.358 1.00 0.00 C ATOM 980 C GLU A 21 15.916 3.911 0.905 1.00 0.00 C ATOM 981 O GLU A 21 16.480 4.311 1.922 1.00 0.00 O ATOM 982 CB GLU A 21 17.277 4.864 -0.993 1.00 0.00 C ATOM 983 CG GLU A 21 17.200 4.684 -2.510 1.00 0.00 C ATOM 984 CD GLU A 21 18.266 5.524 -3.216 1.00 0.00 C ATOM 985 OE1 GLU A 21 19.312 5.825 -2.622 1.00 0.00 O ATOM 986 OE2 GLU A 21 17.978 5.865 -4.426 1.00 0.00 O ATOM 0 H GLU A 21 15.750 6.521 0.792 1.00 0.00 H new ATOM 0 HA GLU A 21 15.225 4.302 -1.083 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.725 5.830 -0.760 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.926 4.100 -0.565 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.335 3.632 -2.762 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.211 4.973 -2.864 1.00 0.00 H new ATOM 994 N GLY A 22 15.300 2.742 0.799 1.00 0.00 N ATOM 995 CA GLY A 22 15.248 1.819 1.919 1.00 0.00 C ATOM 996 C GLY A 22 13.812 1.366 2.189 1.00 0.00 C ATOM 997 O GLY A 22 13.570 0.561 3.089 1.00 0.00 O ATOM 0 H GLY A 22 14.833 2.414 -0.046 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.874 0.951 1.709 1.00 0.00 H new ATOM 0 HA3 GLY A 22 15.656 2.298 2.809 1.00 0.00 H new ATOM 1001 N HIS A 23 12.897 1.901 1.395 1.00 0.00 N ATOM 1002 CA HIS A 23 11.492 1.561 1.537 1.00 0.00 C ATOM 1003 C HIS A 23 10.728 2.000 0.286 1.00 0.00 C ATOM 1004 O HIS A 23 11.179 2.881 -0.443 1.00 0.00 O ATOM 1005 CB HIS A 23 10.915 2.158 2.823 1.00 0.00 C ATOM 1006 CG HIS A 23 10.547 3.618 2.711 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.438 4.639 2.994 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.378 4.217 2.344 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.821 5.796 2.803 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.545 5.532 2.400 1.00 0.00 N ATOM 0 H HIS A 23 13.101 2.568 0.651 1.00 0.00 H new ATOM 0 HA HIS A 23 11.384 0.480 1.626 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.029 1.591 3.109 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.643 2.038 3.626 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.405 4.521 3.298 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.470 3.707 2.057 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.253 6.776 2.942 1.00 0.00 H new ATOM 1018 N ILE A 24 9.585 1.364 0.075 1.00 0.00 N ATOM 1019 CA ILE A 24 8.755 1.678 -1.075 1.00 0.00 C ATOM 1020 C ILE A 24 7.494 2.406 -0.604 1.00 0.00 C ATOM 1021 O ILE A 24 7.133 2.336 0.569 1.00 0.00 O ATOM 1022 CB ILE A 24 8.468 0.416 -1.889 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.416 -0.456 -1.199 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.757 -0.359 -2.172 1.00 0.00 C ATOM 1025 CD1 ILE A 24 6.947 -1.583 -2.121 1.00 0.00 C ATOM 0 H ILE A 24 9.214 0.632 0.681 1.00 0.00 H new ATOM 0 HA ILE A 24 9.280 2.353 -1.751 1.00 0.00 H new ATOM 0 HB ILE A 24 8.055 0.718 -2.851 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.832 -0.879 -0.285 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.564 0.158 -0.907 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.525 -1.252 -2.752 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.444 0.272 -2.736 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.221 -0.649 -1.230 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.200 -2.187 -1.606 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.509 -1.156 -3.024 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.797 -2.210 -2.391 1.00 0.00 H new ATOM 1037 N ALA A 25 6.858 3.089 -1.545 1.00 0.00 N ATOM 1038 CA ALA A 25 5.645 3.829 -1.243 1.00 0.00 C ATOM 1039 C ALA A 25 4.689 2.932 -0.453 1.00 0.00 C ATOM 1040 O ALA A 25 4.003 3.399 0.456 1.00 0.00 O ATOM 1041 CB ALA A 25 5.022 4.342 -2.543 1.00 0.00 C ATOM 0 H ALA A 25 7.161 3.145 -2.517 1.00 0.00 H new ATOM 0 HA ALA A 25 5.870 4.698 -0.624 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.112 4.897 -2.316 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.729 4.997 -3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.780 3.498 -3.189 1.00 0.00 H new ATOM 1047 N LYS A 26 4.675 1.661 -0.828 1.00 0.00 N ATOM 1048 CA LYS A 26 3.815 0.695 -0.165 1.00 0.00 C ATOM 1049 C LYS A 26 4.188 0.619 1.317 1.00 0.00 C ATOM 1050 O LYS A 26 3.314 0.627 2.182 1.00 0.00 O ATOM 1051 CB LYS A 26 3.873 -0.654 -0.884 1.00 0.00 C ATOM 1052 CG LYS A 26 3.603 -0.490 -2.380 1.00 0.00 C ATOM 1053 CD LYS A 26 2.131 -0.757 -2.705 1.00 0.00 C ATOM 1054 CE LYS A 26 1.921 -2.207 -3.143 1.00 0.00 C ATOM 1055 NZ LYS A 26 0.477 -2.529 -3.193 1.00 0.00 N ATOM 0 H LYS A 26 5.245 1.278 -1.582 1.00 0.00 H new ATOM 0 HA LYS A 26 2.774 1.013 -0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.853 -1.107 -0.735 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.139 -1.333 -0.451 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.871 0.519 -2.693 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.234 -1.177 -2.944 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.517 -0.545 -1.829 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.801 -0.083 -3.496 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.369 -2.365 -4.124 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.426 -2.879 -2.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.352 -3.517 -3.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.059 -2.397 -2.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.004 -1.899 -3.872 1.00 0.00 H new ATOM 1068 N ASN A 27 5.488 0.548 1.565 1.00 0.00 N ATOM 1069 CA ASN A 27 5.987 0.471 2.928 1.00 0.00 C ATOM 1070 C ASN A 27 6.309 1.880 3.429 1.00 0.00 C ATOM 1071 O ASN A 27 6.976 2.042 4.449 1.00 0.00 O ATOM 1072 CB ASN A 27 7.270 -0.360 2.997 1.00 0.00 C ATOM 1073 CG ASN A 27 6.970 -1.847 2.805 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.151 -2.665 3.693 1.00 0.00 O ATOM 1075 ND2 ASN A 27 6.503 -2.154 1.598 1.00 0.00 N ATOM 0 H ASN A 27 6.211 0.542 0.845 1.00 0.00 H new ATOM 0 HA ASN A 27 5.219 0.002 3.543 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.967 -0.024 2.229 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.757 -0.205 3.960 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.273 -3.122 1.371 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.374 -1.422 0.900 1.00 0.00 H new ATOM 1082 N CYS A 28 5.819 2.864 2.688 1.00 0.00 N ATOM 1083 CA CYS A 28 6.046 4.254 3.044 1.00 0.00 C ATOM 1084 C CYS A 28 4.967 4.675 4.044 1.00 0.00 C ATOM 1085 O CYS A 28 3.786 4.404 3.839 1.00 0.00 O ATOM 1086 CB CYS A 28 6.066 5.158 1.811 1.00 0.00 C ATOM 1087 SG CYS A 28 6.466 6.876 2.301 1.00 0.00 S ATOM 0 H CYS A 28 5.266 2.725 1.842 1.00 0.00 H new ATOM 0 HA CYS A 28 7.028 4.359 3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.803 4.794 1.095 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.097 5.129 1.313 1.00 0.00 H new ATOM 0 HG CYS A 28 7.745 6.981 2.511 1.00 0.00 H new ATOM 1092 N ARG A 29 5.413 5.333 5.104 1.00 0.00 N ATOM 1093 CA ARG A 29 4.500 5.795 6.137 1.00 0.00 C ATOM 1094 C ARG A 29 3.700 6.999 5.637 1.00 0.00 C ATOM 1095 O ARG A 29 2.553 7.195 6.036 1.00 0.00 O ATOM 1096 CB ARG A 29 5.258 6.187 7.406 1.00 0.00 C ATOM 1097 CG ARG A 29 4.928 5.236 8.558 1.00 0.00 C ATOM 1098 CD ARG A 29 5.199 5.897 9.911 1.00 0.00 C ATOM 1099 NE ARG A 29 6.243 5.144 10.642 1.00 0.00 N ATOM 1100 CZ ARG A 29 6.365 5.129 11.987 1.00 0.00 C ATOM 1101 NH1 ARG A 29 5.506 5.828 12.759 1.00 0.00 N ATOM 1102 NH2 ARG A 29 7.335 4.422 12.534 1.00 0.00 N ATOM 0 H ARG A 29 6.394 5.557 5.270 1.00 0.00 H new ATOM 0 HA ARG A 29 3.821 4.975 6.372 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.331 6.171 7.213 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.000 7.208 7.687 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.882 4.937 8.499 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.525 4.328 8.467 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.519 6.929 9.764 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.282 5.929 10.500 1.00 0.00 H new ATOM 0 HE ARG A 29 6.912 4.602 10.095 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.759 6.372 12.327 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.604 5.812 13.774 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.979 3.897 11.943 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.441 4.400 13.548 1.00 0.00 H new ATOM 1115 N ALA A 30 4.335 7.774 4.770 1.00 0.00 N ATOM 1116 CA ALA A 30 3.696 8.952 4.211 1.00 0.00 C ATOM 1117 C ALA A 30 2.451 8.530 3.429 1.00 0.00 C ATOM 1118 O ALA A 30 2.333 7.378 3.015 1.00 0.00 O ATOM 1119 CB ALA A 30 4.699 9.714 3.342 1.00 0.00 C ATOM 0 H ALA A 30 5.286 7.608 4.441 1.00 0.00 H new ATOM 0 HA ALA A 30 3.374 9.626 5.005 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.219 10.598 2.923 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.551 10.018 3.951 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.043 9.070 2.533 1.00 0.00 H new ATOM 1125 N PRO A 31 1.527 9.512 3.245 1.00 0.00 N ATOM 1126 CA PRO A 31 0.294 9.253 2.520 1.00 0.00 C ATOM 1127 C PRO A 31 0.552 9.165 1.015 1.00 0.00 C ATOM 1128 O PRO A 31 1.464 9.809 0.498 1.00 0.00 O ATOM 1129 CB PRO A 31 -0.632 10.398 2.899 1.00 0.00 C ATOM 1130 CG PRO A 31 0.265 11.495 3.449 1.00 0.00 C ATOM 1131 CD PRO A 31 1.632 10.888 3.720 1.00 0.00 C ATOM 0 HA PRO A 31 -0.154 8.294 2.779 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.193 10.750 2.033 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.362 10.080 3.644 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.346 12.315 2.736 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.157 11.910 4.365 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.417 11.430 3.193 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.877 10.923 4.781 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.269 8.364 0.352 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.141 8.183 -1.084 1.00 0.00 C ATOM 1141 C ARG A 32 -0.279 9.527 -1.802 1.00 0.00 C ATOM 1142 O ARG A 32 -1.371 10.091 -1.867 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.204 7.218 -1.614 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.174 5.894 -0.848 1.00 0.00 C ATOM 1145 CD ARG A 32 0.138 5.146 -1.097 1.00 0.00 C ATOM 1146 NE ARG A 32 -0.063 4.105 -2.129 1.00 0.00 N ATOM 1147 CZ ARG A 32 -0.945 3.090 -2.021 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -1.720 2.971 -0.921 1.00 0.00 N ATOM 1149 NH2 ARG A 32 -1.041 2.216 -3.005 1.00 0.00 N ATOM 0 H ARG A 32 -1.026 7.833 0.783 1.00 0.00 H new ATOM 0 HA ARG A 32 0.845 7.762 -1.279 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.191 7.673 -1.523 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.035 7.032 -2.675 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.292 6.084 0.219 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.015 5.273 -1.156 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.910 5.845 -1.419 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.488 4.690 -0.171 1.00 0.00 H new ATOM 0 HE ARG A 32 0.502 4.158 -2.977 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.641 3.651 -0.165 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.385 2.201 -0.846 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.453 2.313 -3.833 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.703 1.443 -2.938 1.00 0.00 H new ATOM 1162 N LYS A 33 0.843 10.001 -2.323 1.00 0.00 N ATOM 1163 CA LYS A 33 0.861 11.268 -3.035 1.00 0.00 C ATOM 1164 C LYS A 33 1.634 11.101 -4.345 1.00 0.00 C ATOM 1165 O LYS A 33 2.051 9.996 -4.687 1.00 0.00 O ATOM 1166 CB LYS A 33 1.407 12.379 -2.135 1.00 0.00 C ATOM 1167 CG LYS A 33 0.316 13.396 -1.796 1.00 0.00 C ATOM 1168 CD LYS A 33 0.428 13.854 -0.340 1.00 0.00 C ATOM 1169 CE LYS A 33 -0.407 15.112 -0.095 1.00 0.00 C ATOM 1170 NZ LYS A 33 0.421 16.170 0.524 1.00 0.00 N ATOM 0 H LYS A 33 1.746 9.531 -2.266 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.152 11.572 -3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.803 11.946 -1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.235 12.882 -2.634 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.397 14.257 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.665 12.953 -1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.093 13.056 0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.472 14.053 -0.097 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.821 15.470 -1.038 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.250 14.875 0.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.161 17.017 0.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.795 15.831 1.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.211 16.407 -0.109 1.00 0.00 H new ATOM 1183 N LYS A 34 1.800 12.215 -5.042 1.00 0.00 N ATOM 1184 CA LYS A 34 2.514 12.207 -6.307 1.00 0.00 C ATOM 1185 C LYS A 34 3.280 13.523 -6.465 1.00 0.00 C ATOM 1186 O LYS A 34 3.148 14.203 -7.480 1.00 0.00 O ATOM 1187 CB LYS A 34 1.556 11.912 -7.462 1.00 0.00 C ATOM 1188 CG LYS A 34 2.149 10.872 -8.415 1.00 0.00 C ATOM 1189 CD LYS A 34 2.102 11.364 -9.863 1.00 0.00 C ATOM 1190 CE LYS A 34 2.707 10.330 -10.814 1.00 0.00 C ATOM 1191 NZ LYS A 34 1.677 9.359 -11.247 1.00 0.00 N ATOM 0 H LYS A 34 1.452 13.130 -4.754 1.00 0.00 H new ATOM 0 HA LYS A 34 3.251 11.404 -6.322 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.606 11.550 -7.068 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.345 12.832 -8.008 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.180 10.661 -8.132 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.597 9.936 -8.327 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.070 11.566 -10.149 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.646 12.305 -9.949 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.131 10.832 -11.684 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.524 9.806 -10.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.104 8.664 -11.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.291 8.868 -10.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.911 9.862 -11.738 1.00 0.00 H new ATOM 1204 N GLY A 35 4.062 13.840 -5.444 1.00 0.00 N ATOM 1205 CA GLY A 35 4.849 15.062 -5.456 1.00 0.00 C ATOM 1206 C GLY A 35 6.277 14.790 -5.934 1.00 0.00 C ATOM 1207 O GLY A 35 6.966 13.932 -5.384 1.00 0.00 O ATOM 0 H GLY A 35 4.168 13.272 -4.603 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.377 15.796 -6.109 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.873 15.493 -4.455 1.00 0.00 H new ATOM 1211 N CYS A 36 6.678 15.536 -6.952 1.00 0.00 N ATOM 1212 CA CYS A 36 8.012 15.387 -7.510 1.00 0.00 C ATOM 1213 C CYS A 36 9.030 15.721 -6.418 1.00 0.00 C ATOM 1214 O CYS A 36 9.053 16.840 -5.907 1.00 0.00 O ATOM 1215 CB CYS A 36 8.205 16.254 -8.755 1.00 0.00 C ATOM 1216 SG CYS A 36 9.954 16.200 -9.290 1.00 0.00 S ATOM 0 H CYS A 36 6.103 16.246 -7.406 1.00 0.00 H new ATOM 0 HA CYS A 36 8.158 14.358 -7.839 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.559 15.900 -9.559 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.913 17.282 -8.541 1.00 0.00 H new ATOM 0 HG CYS A 36 10.018 16.354 -10.579 1.00 0.00 H new ATOM 1221 N TRP A 37 9.847 14.731 -6.091 1.00 0.00 N ATOM 1222 CA TRP A 37 10.864 14.906 -5.069 1.00 0.00 C ATOM 1223 C TRP A 37 12.099 15.522 -5.731 1.00 0.00 C ATOM 1224 O TRP A 37 13.229 15.192 -5.373 1.00 0.00 O ATOM 1225 CB TRP A 37 11.164 13.582 -4.361 1.00 0.00 C ATOM 1226 CG TRP A 37 10.266 12.424 -4.802 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.015 12.154 -4.407 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.605 11.384 -5.743 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.523 11.020 -5.022 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.521 10.538 -5.860 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.788 11.166 -6.471 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.513 9.416 -6.697 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.763 10.041 -7.304 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.680 9.179 -7.433 1.00 0.00 C ATOM 0 H TRP A 37 9.825 13.804 -6.516 1.00 0.00 H new ATOM 0 HA TRP A 37 10.513 15.581 -4.288 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.204 13.312 -4.543 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.055 13.724 -3.286 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.461 12.749 -3.696 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.598 10.612 -4.886 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.648 11.815 -6.394 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.652 8.768 -6.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.647 9.828 -7.887 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.739 8.330 -8.098 1.00 0.00 H new ATOM 1245 N LYS A 38 11.840 16.405 -6.684 1.00 0.00 N ATOM 1246 CA LYS A 38 12.916 17.070 -7.399 1.00 0.00 C ATOM 1247 C LYS A 38 12.657 18.578 -7.414 1.00 0.00 C ATOM 1248 O LYS A 38 13.549 19.367 -7.104 1.00 0.00 O ATOM 1249 CB LYS A 38 13.089 16.462 -8.792 1.00 0.00 C ATOM 1250 CG LYS A 38 14.566 16.200 -9.097 1.00 0.00 C ATOM 1251 CD LYS A 38 15.127 15.105 -8.187 1.00 0.00 C ATOM 1252 CE LYS A 38 16.598 15.366 -7.859 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.189 14.200 -7.163 1.00 0.00 N ATOM 0 H LYS A 38 10.901 16.675 -6.978 1.00 0.00 H new ATOM 0 HA LYS A 38 13.866 16.914 -6.888 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.529 15.529 -8.857 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.673 17.136 -9.541 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.679 15.904 -10.140 1.00 0.00 H new ATOM 0 HG3 LYS A 38 15.138 17.118 -8.962 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.547 15.061 -7.265 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.026 14.135 -8.674 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.151 15.568 -8.776 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.685 16.254 -7.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 18.188 14.394 -6.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.672 14.025 -6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.123 13.361 -7.774 1.00 0.00 H new ATOM 1266 N CYS A 39 11.433 18.932 -7.776 1.00 0.00 N ATOM 1267 CA CYS A 39 11.045 20.331 -7.836 1.00 0.00 C ATOM 1268 C CYS A 39 10.068 20.608 -6.692 1.00 0.00 C ATOM 1269 O CYS A 39 10.031 21.714 -6.155 1.00 0.00 O ATOM 1270 CB CYS A 39 10.449 20.696 -9.197 1.00 0.00 C ATOM 1271 SG CYS A 39 9.087 19.547 -9.612 1.00 0.00 S ATOM 0 H CYS A 39 10.696 18.274 -8.031 1.00 0.00 H new ATOM 0 HA CYS A 39 11.927 20.960 -7.720 1.00 0.00 H new ATOM 0 HB2 CYS A 39 10.078 21.721 -9.178 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.221 20.651 -9.965 1.00 0.00 H new ATOM 0 HG CYS A 39 9.524 18.323 -9.570 1.00 0.00 H new ATOM 1276 N GLY A 40 9.301 19.582 -6.351 1.00 0.00 N ATOM 1277 CA GLY A 40 8.326 19.701 -5.279 1.00 0.00 C ATOM 1278 C GLY A 40 6.941 20.040 -5.835 1.00 0.00 C ATOM 1279 O GLY A 40 6.098 20.582 -5.122 1.00 0.00 O ATOM 0 H GLY A 40 9.335 18.666 -6.797 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.279 18.767 -4.720 1.00 0.00 H new ATOM 0 HA3 GLY A 40 8.641 20.476 -4.580 1.00 0.00 H new ATOM 1283 N LYS A 41 6.749 19.706 -7.102 1.00 0.00 N ATOM 1284 CA LYS A 41 5.480 19.969 -7.760 1.00 0.00 C ATOM 1285 C LYS A 41 4.624 18.700 -7.733 1.00 0.00 C ATOM 1286 O LYS A 41 5.072 17.636 -8.154 1.00 0.00 O ATOM 1287 CB LYS A 41 5.711 20.523 -9.168 1.00 0.00 C ATOM 1288 CG LYS A 41 4.933 21.823 -9.380 1.00 0.00 C ATOM 1289 CD LYS A 41 5.874 23.029 -9.397 1.00 0.00 C ATOM 1290 CE LYS A 41 6.047 23.610 -7.993 1.00 0.00 C ATOM 1291 NZ LYS A 41 7.482 23.769 -7.670 1.00 0.00 N ATOM 0 H LYS A 41 7.450 19.256 -7.691 1.00 0.00 H new ATOM 0 HA LYS A 41 4.926 20.740 -7.225 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.775 20.703 -9.322 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.402 19.785 -9.908 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.383 21.773 -10.320 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.196 21.943 -8.586 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.845 22.731 -9.793 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.478 23.794 -10.065 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.545 24.575 -7.928 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.574 22.955 -7.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.581 24.165 -6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.952 22.842 -7.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.923 24.412 -8.358 1.00 0.00 H new ATOM 1304 N GLU A 42 3.408 18.858 -7.233 1.00 0.00 N ATOM 1305 CA GLU A 42 2.485 17.739 -7.144 1.00 0.00 C ATOM 1306 C GLU A 42 1.703 17.590 -8.451 1.00 0.00 C ATOM 1307 O GLU A 42 1.053 18.533 -8.900 1.00 0.00 O ATOM 1308 CB GLU A 42 1.537 17.902 -5.954 1.00 0.00 C ATOM 1309 CG GLU A 42 0.612 19.105 -6.151 1.00 0.00 C ATOM 1310 CD GLU A 42 -0.276 19.320 -4.924 1.00 0.00 C ATOM 1311 OE1 GLU A 42 0.167 19.924 -3.936 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -1.467 18.834 -5.021 1.00 0.00 O ATOM 0 H GLU A 42 3.040 19.743 -6.885 1.00 0.00 H new ATOM 0 HA GLU A 42 3.063 16.829 -6.983 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.942 16.997 -5.832 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.115 18.029 -5.039 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.207 20.000 -6.335 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.010 18.949 -7.032 1.00 0.00 H new ATOM 1320 N GLY A 43 1.792 16.399 -9.025 1.00 0.00 N ATOM 1321 CA GLY A 43 1.102 16.115 -10.271 1.00 0.00 C ATOM 1322 C GLY A 43 2.005 15.344 -11.235 1.00 0.00 C ATOM 1323 O GLY A 43 1.580 14.359 -11.836 1.00 0.00 O ATOM 0 H GLY A 43 2.332 15.619 -8.649 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.202 15.535 -10.068 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.782 17.048 -10.735 1.00 0.00 H new ATOM 1327 N HIS A 44 3.236 15.822 -11.353 1.00 0.00 N ATOM 1328 CA HIS A 44 4.203 15.190 -12.233 1.00 0.00 C ATOM 1329 C HIS A 44 5.219 14.405 -11.401 1.00 0.00 C ATOM 1330 O HIS A 44 5.157 14.410 -10.173 1.00 0.00 O ATOM 1331 CB HIS A 44 4.860 16.224 -13.150 1.00 0.00 C ATOM 1332 CG HIS A 44 5.945 17.035 -12.484 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.735 18.314 -12.001 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.250 16.734 -12.224 1.00 0.00 C ATOM 1335 CE1 HIS A 44 6.870 18.755 -11.477 1.00 0.00 C ATOM 1336 NE2 HIS A 44 7.807 17.774 -11.617 1.00 0.00 N ATOM 0 H HIS A 44 3.585 16.640 -10.853 1.00 0.00 H new ATOM 0 HA HIS A 44 3.696 14.480 -12.886 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.283 15.711 -14.014 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.093 16.901 -13.525 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.746 15.807 -12.470 1.00 0.00 H new ATOM 0 HE1 HIS A 44 7.025 19.721 -11.020 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.777 17.831 -11.306 1.00 0.00 H new ATOM 1344 N GLN A 45 6.131 13.750 -12.105 1.00 0.00 N ATOM 1345 CA GLN A 45 7.159 12.961 -11.446 1.00 0.00 C ATOM 1346 C GLN A 45 8.540 13.327 -11.994 1.00 0.00 C ATOM 1347 O GLN A 45 8.653 13.865 -13.094 1.00 0.00 O ATOM 1348 CB GLN A 45 6.886 11.464 -11.602 1.00 0.00 C ATOM 1349 CG GLN A 45 7.000 11.035 -13.065 1.00 0.00 C ATOM 1350 CD GLN A 45 5.924 10.007 -13.421 1.00 0.00 C ATOM 1351 OE1 GLN A 45 4.749 10.178 -13.142 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.390 8.932 -14.051 1.00 0.00 N ATOM 0 H GLN A 45 6.180 13.749 -13.124 1.00 0.00 H new ATOM 0 HA GLN A 45 7.139 13.190 -10.381 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.593 10.897 -10.997 1.00 0.00 H new ATOM 0 HB3 GLN A 45 5.889 11.232 -11.228 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.903 11.907 -13.712 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.987 10.611 -13.247 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.386 8.852 -14.254 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.751 8.188 -14.331 1.00 0.00 H new ATOM 1361 N MET A 46 9.556 13.019 -11.201 1.00 0.00 N ATOM 1362 CA MET A 46 10.925 13.309 -11.592 1.00 0.00 C ATOM 1363 C MET A 46 11.223 12.758 -12.988 1.00 0.00 C ATOM 1364 O MET A 46 11.845 13.434 -13.806 1.00 0.00 O ATOM 1365 CB MET A 46 11.888 12.685 -10.581 1.00 0.00 C ATOM 1366 CG MET A 46 13.340 12.859 -11.028 1.00 0.00 C ATOM 1367 SD MET A 46 14.058 11.269 -11.406 1.00 0.00 S ATOM 1368 CE MET A 46 15.793 11.675 -11.289 1.00 0.00 C ATOM 0 H MET A 46 9.458 12.572 -10.290 1.00 0.00 H new ATOM 0 HA MET A 46 11.057 14.391 -11.612 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.746 13.148 -9.605 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.664 11.625 -10.466 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.384 13.505 -11.905 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.915 13.349 -10.242 1.00 0.00 H new ATOM 0 HE1 MET A 46 16.389 10.787 -11.498 1.00 0.00 H new ATOM 0 HE2 MET A 46 16.034 12.453 -12.013 1.00 0.00 H new ATOM 0 HE3 MET A 46 16.016 12.033 -10.284 1.00 0.00 H new ATOM 1378 N LYS A 47 10.767 11.536 -13.218 1.00 0.00 N ATOM 1379 CA LYS A 47 10.977 10.886 -14.501 1.00 0.00 C ATOM 1380 C LYS A 47 10.424 11.777 -15.615 1.00 0.00 C ATOM 1381 O LYS A 47 10.975 11.817 -16.713 1.00 0.00 O ATOM 1382 CB LYS A 47 10.386 9.475 -14.490 1.00 0.00 C ATOM 1383 CG LYS A 47 11.032 8.602 -15.567 1.00 0.00 C ATOM 1384 CD LYS A 47 10.786 7.118 -15.292 1.00 0.00 C ATOM 1385 CE LYS A 47 9.334 6.738 -15.593 1.00 0.00 C ATOM 1386 NZ LYS A 47 9.230 6.102 -16.925 1.00 0.00 N ATOM 0 H LYS A 47 10.252 10.978 -12.537 1.00 0.00 H new ATOM 0 HA LYS A 47 12.042 10.758 -14.694 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.537 9.021 -13.510 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.310 9.526 -14.655 1.00 0.00 H new ATOM 0 HG2 LYS A 47 10.628 8.866 -16.544 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.104 8.796 -15.602 1.00 0.00 H new ATOM 0 HD2 LYS A 47 11.458 6.515 -15.903 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.016 6.894 -14.250 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.964 6.055 -14.828 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.704 7.627 -15.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.239 5.851 -17.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.563 6.765 -17.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 9.815 5.242 -16.946 1.00 0.00 H new ATOM 1399 N ASP A 48 9.341 12.468 -15.293 1.00 0.00 N ATOM 1400 CA ASP A 48 8.707 13.356 -16.253 1.00 0.00 C ATOM 1401 C ASP A 48 8.705 14.782 -15.699 1.00 0.00 C ATOM 1402 O ASP A 48 7.745 15.527 -15.895 1.00 0.00 O ATOM 1403 CB ASP A 48 7.255 12.946 -16.508 1.00 0.00 C ATOM 1404 CG ASP A 48 6.742 13.227 -17.921 1.00 0.00 C ATOM 1405 OD1 ASP A 48 6.477 12.301 -18.701 1.00 0.00 O ATOM 1406 OD2 ASP A 48 6.613 14.477 -18.216 1.00 0.00 O ATOM 0 H ASP A 48 8.886 12.431 -14.381 1.00 0.00 H new ATOM 0 HA ASP A 48 9.267 13.298 -17.186 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.154 11.880 -16.306 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.616 13.467 -15.795 1.00 0.00 H new ATOM 1412 N CYS A 49 9.790 15.121 -15.019 1.00 0.00 N ATOM 1413 CA CYS A 49 9.926 16.444 -14.435 1.00 0.00 C ATOM 1414 C CYS A 49 9.776 17.479 -15.552 1.00 0.00 C ATOM 1415 O CYS A 49 10.636 17.584 -16.425 1.00 0.00 O ATOM 1416 CB CYS A 49 11.252 16.599 -13.688 1.00 0.00 C ATOM 1417 SG CYS A 49 11.264 18.175 -12.757 1.00 0.00 S ATOM 0 H CYS A 49 10.584 14.501 -14.859 1.00 0.00 H new ATOM 0 HA CYS A 49 9.145 16.598 -13.690 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.394 15.762 -13.004 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.082 16.578 -14.395 1.00 0.00 H new ATOM 0 HG CYS A 49 12.393 18.297 -12.124 1.00 0.00 H new ATOM 1422 N THR A 50 8.678 18.217 -15.488 1.00 0.00 N ATOM 1423 CA THR A 50 8.404 19.240 -16.483 1.00 0.00 C ATOM 1424 C THR A 50 9.216 20.503 -16.187 1.00 0.00 C ATOM 1425 O THR A 50 9.083 21.508 -16.884 1.00 0.00 O ATOM 1426 CB THR A 50 6.893 19.482 -16.509 1.00 0.00 C ATOM 1427 OG1 THR A 50 6.718 20.476 -17.516 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.385 20.152 -15.231 1.00 0.00 C ATOM 0 H THR A 50 7.967 18.127 -14.762 1.00 0.00 H new ATOM 0 HA THR A 50 8.714 18.917 -17.477 1.00 0.00 H new ATOM 0 HB THR A 50 6.376 18.533 -16.651 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.484 21.087 -17.509 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.308 20.301 -15.302 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.608 19.517 -14.374 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.877 21.117 -15.106 1.00 0.00 H new