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 130:sc= -0.739 USER MOD Set 1.2: A 39 CYS SG : rot -54:sc= -3.92! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -8.74! C(o=-13!,f=-13!) USER MOD Set 1.4: A 49 CYS SG : rot 93:sc=0.000198 USER MOD Set 2.1: A 15 CYS SG : rot 160:sc= 0.261 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.222 K(o=-1.7,f=-8.4!) USER MOD Set 2.3: A 18 CYS SG : rot -63:sc= -1.79! USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.373 K(o=-1.7,f=-7.9!) USER MOD Set 2.5: A 28 CYS SG : rot 79:sc= -0.0398 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= -9.25! C(o=-9.3!,f=-7.8!) USER MOD Single : A 9 GLN : amide:sc= -2.35 X(o=-2.3,f=-2!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0768 USER MOD Single : A 14 LYS NZ :NH3+ -175:sc= 0.48 (180deg=0.465) 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= -0.752 K(o=-0.75,f=-0.15) 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= -0.153 X(o=-0.15,f=0) USER MOD Single : A 46 MET CE :methyl 168:sc=-0.00907 (180deg=-0.189) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -18:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 7.452 -10.506 -3.145 1.00 0.00 N ATOM 714 CA ASN A 5 7.914 -9.410 -3.979 1.00 0.00 C ATOM 715 C ASN A 5 8.617 -8.370 -3.105 1.00 0.00 C ATOM 716 O ASN A 5 9.308 -7.489 -3.615 1.00 0.00 O ATOM 717 CB ASN A 5 6.743 -8.724 -4.684 1.00 0.00 C ATOM 718 CG ASN A 5 7.074 -8.446 -6.153 1.00 0.00 C ATOM 719 OD1 ASN A 5 7.073 -9.331 -6.993 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.354 -7.173 -6.413 1.00 0.00 N ATOM 0 HA ASN A 5 8.595 -9.818 -4.726 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.856 -9.354 -4.620 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.506 -7.788 -4.177 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.586 -6.886 -7.364 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.336 -6.483 -5.662 1.00 0.00 H new ATOM 727 N PHE A 6 8.416 -8.505 -1.802 1.00 0.00 N ATOM 728 CA PHE A 6 9.020 -7.587 -0.852 1.00 0.00 C ATOM 729 C PHE A 6 10.544 -7.583 -0.989 1.00 0.00 C ATOM 730 O PHE A 6 11.207 -6.636 -0.564 1.00 0.00 O ATOM 731 CB PHE A 6 8.648 -8.081 0.547 1.00 0.00 C ATOM 732 CG PHE A 6 9.007 -7.105 1.668 1.00 0.00 C ATOM 733 CD1 PHE A 6 8.130 -6.128 2.027 1.00 0.00 C ATOM 734 CD2 PHE A 6 10.203 -7.212 2.307 1.00 0.00 C ATOM 735 CE1 PHE A 6 8.464 -5.222 3.068 1.00 0.00 C ATOM 736 CE2 PHE A 6 10.536 -6.306 3.348 1.00 0.00 C ATOM 737 CZ PHE A 6 9.659 -5.330 3.706 1.00 0.00 C ATOM 0 H PHE A 6 7.843 -9.237 -1.382 1.00 0.00 H new ATOM 0 HA PHE A 6 8.662 -6.574 -1.034 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.576 -8.276 0.579 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.151 -9.030 0.731 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.180 -6.042 1.520 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.900 -7.987 2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.768 -4.447 3.353 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.485 -6.392 3.856 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.912 -4.641 4.498 1.00 0.00 H new ATOM 747 N ARG A 7 11.056 -8.650 -1.584 1.00 0.00 N ATOM 748 CA ARG A 7 12.490 -8.780 -1.782 1.00 0.00 C ATOM 749 C ARG A 7 13.017 -7.618 -2.624 1.00 0.00 C ATOM 750 O ARG A 7 14.227 -7.420 -2.727 1.00 0.00 O ATOM 751 CB ARG A 7 12.832 -10.101 -2.477 1.00 0.00 C ATOM 752 CG ARG A 7 12.633 -11.286 -1.530 1.00 0.00 C ATOM 753 CD ARG A 7 13.977 -11.816 -1.026 1.00 0.00 C ATOM 754 NE ARG A 7 14.476 -10.964 0.077 1.00 0.00 N ATOM 755 CZ ARG A 7 14.092 -11.089 1.364 1.00 0.00 C ATOM 756 NH1 ARG A 7 13.199 -12.036 1.724 1.00 0.00 N ATOM 757 NH2 ARG A 7 14.603 -10.273 2.267 1.00 0.00 N ATOM 0 H ARG A 7 10.504 -9.432 -1.935 1.00 0.00 H new ATOM 0 HA ARG A 7 12.963 -8.765 -0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.203 -10.226 -3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.865 -10.077 -2.823 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.018 -10.981 -0.684 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.094 -12.081 -2.045 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.865 -12.844 -0.681 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.700 -11.830 -1.841 1.00 0.00 H new ATOM 0 HE ARG A 7 15.153 -10.236 -0.151 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.810 -12.664 1.020 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.914 -12.124 2.699 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.278 -9.561 1.987 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.323 -10.354 3.244 1.00 0.00 H new ATOM 770 N ASN A 8 12.084 -6.878 -3.205 1.00 0.00 N ATOM 771 CA ASN A 8 12.440 -5.739 -4.035 1.00 0.00 C ATOM 772 C ASN A 8 13.269 -4.753 -3.211 1.00 0.00 C ATOM 773 O ASN A 8 14.219 -4.158 -3.719 1.00 0.00 O ATOM 774 CB ASN A 8 11.191 -5.008 -4.531 1.00 0.00 C ATOM 775 CG ASN A 8 11.566 -3.852 -5.460 1.00 0.00 C ATOM 776 OD1 ASN A 8 12.344 -3.995 -6.389 1.00 0.00 O ATOM 777 ND2 ASN A 8 10.971 -2.701 -5.160 1.00 0.00 N ATOM 0 H ASN A 8 11.082 -7.045 -3.117 1.00 0.00 H new ATOM 0 HA ASN A 8 13.005 -6.108 -4.891 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.541 -5.707 -5.058 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.626 -4.627 -3.680 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.156 -1.870 -5.722 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.330 -2.649 -4.368 1.00 0.00 H new ATOM 784 N GLN A 9 12.882 -4.609 -1.952 1.00 0.00 N ATOM 785 CA GLN A 9 13.578 -3.704 -1.052 1.00 0.00 C ATOM 786 C GLN A 9 15.030 -4.151 -0.869 1.00 0.00 C ATOM 787 O GLN A 9 15.846 -3.410 -0.325 1.00 0.00 O ATOM 788 CB GLN A 9 12.859 -3.610 0.294 1.00 0.00 C ATOM 789 CG GLN A 9 11.575 -2.786 0.174 1.00 0.00 C ATOM 790 CD GLN A 9 10.386 -3.677 -0.194 1.00 0.00 C ATOM 791 OE1 GLN A 9 9.877 -4.441 0.608 1.00 0.00 O ATOM 792 NE2 GLN A 9 9.974 -3.534 -1.451 1.00 0.00 N ATOM 0 H GLN A 9 12.095 -5.104 -1.533 1.00 0.00 H new ATOM 0 HA GLN A 9 13.578 -2.709 -1.496 1.00 0.00 H new ATOM 0 HB2 GLN A 9 12.621 -4.611 0.654 1.00 0.00 H new ATOM 0 HB3 GLN A 9 13.520 -3.155 1.032 1.00 0.00 H new ATOM 0 HG2 GLN A 9 11.375 -2.277 1.117 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.704 -2.013 -0.584 1.00 0.00 H new ATOM 0 HE21 GLN A 9 10.446 -2.875 -2.071 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.186 -4.083 -1.795 1.00 0.00 H new ATOM 801 N ARG A 10 15.306 -5.361 -1.334 1.00 0.00 N ATOM 802 CA ARG A 10 16.645 -5.915 -1.227 1.00 0.00 C ATOM 803 C ARG A 10 17.633 -5.074 -2.037 1.00 0.00 C ATOM 804 O ARG A 10 18.845 -5.252 -1.923 1.00 0.00 O ATOM 805 CB ARG A 10 16.684 -7.360 -1.730 1.00 0.00 C ATOM 806 CG ARG A 10 16.751 -7.408 -3.258 1.00 0.00 C ATOM 807 CD ARG A 10 16.442 -8.813 -3.777 1.00 0.00 C ATOM 808 NE ARG A 10 16.058 -8.753 -5.205 1.00 0.00 N ATOM 809 CZ ARG A 10 16.911 -8.447 -6.205 1.00 0.00 C ATOM 810 NH1 ARG A 10 18.205 -8.171 -5.942 1.00 0.00 N ATOM 811 NH2 ARG A 10 16.460 -8.421 -7.446 1.00 0.00 N ATOM 0 H ARG A 10 14.626 -5.973 -1.785 1.00 0.00 H new ATOM 0 HA ARG A 10 16.928 -5.900 -0.174 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.549 -7.872 -1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.798 -7.893 -1.384 1.00 0.00 H new ATOM 0 HG2 ARG A 10 16.041 -6.697 -3.679 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.743 -7.103 -3.592 1.00 0.00 H new ATOM 0 HD2 ARG A 10 17.314 -9.455 -3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.635 -9.256 -3.193 1.00 0.00 H new ATOM 0 HE ARG A 10 15.088 -8.956 -5.449 1.00 0.00 H new ATOM 0 HH11 ARG A 10 18.546 -8.193 -4.981 1.00 0.00 H new ATOM 0 HH12 ARG A 10 18.842 -7.941 -6.704 1.00 0.00 H new ATOM 0 HH21 ARG A 10 15.480 -8.630 -7.637 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.092 -8.192 -8.213 1.00 0.00 H new ATOM 824 N LYS A 11 17.079 -4.175 -2.838 1.00 0.00 N ATOM 825 CA LYS A 11 17.896 -3.305 -3.666 1.00 0.00 C ATOM 826 C LYS A 11 17.649 -1.849 -3.269 1.00 0.00 C ATOM 827 O LYS A 11 17.621 -0.964 -4.124 1.00 0.00 O ATOM 828 CB LYS A 11 17.649 -3.590 -5.149 1.00 0.00 C ATOM 829 CG LYS A 11 18.363 -2.564 -6.031 1.00 0.00 C ATOM 830 CD LYS A 11 18.752 -3.176 -7.378 1.00 0.00 C ATOM 831 CE LYS A 11 18.231 -2.324 -8.538 1.00 0.00 C ATOM 832 NZ LYS A 11 16.840 -2.703 -8.874 1.00 0.00 N ATOM 0 H LYS A 11 16.074 -4.031 -2.931 1.00 0.00 H new ATOM 0 HA LYS A 11 18.955 -3.505 -3.499 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.000 -4.592 -5.394 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.579 -3.569 -5.354 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.714 -1.703 -6.192 1.00 0.00 H new ATOM 0 HG3 LYS A 11 19.255 -2.199 -5.522 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.837 -3.261 -7.443 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.348 -4.185 -7.453 1.00 0.00 H new ATOM 0 HE2 LYS A 11 18.272 -1.268 -8.269 1.00 0.00 H new ATOM 0 HE3 LYS A 11 18.871 -2.456 -9.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.501 -2.116 -9.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.810 -3.705 -9.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.230 -2.555 -8.045 1.00 0.00 H new ATOM 845 N THR A 12 17.473 -1.644 -1.972 1.00 0.00 N ATOM 846 CA THR A 12 17.229 -0.310 -1.452 1.00 0.00 C ATOM 847 C THR A 12 16.326 0.477 -2.404 1.00 0.00 C ATOM 848 O THR A 12 16.595 1.640 -2.702 1.00 0.00 O ATOM 849 CB THR A 12 18.583 0.359 -1.207 1.00 0.00 C ATOM 850 OG1 THR A 12 18.310 1.345 -0.216 1.00 0.00 O ATOM 851 CG2 THR A 12 19.063 1.167 -2.415 1.00 0.00 C ATOM 0 H THR A 12 17.495 -2.380 -1.266 1.00 0.00 H new ATOM 0 HA THR A 12 16.694 -0.348 -0.503 1.00 0.00 H new ATOM 0 HB THR A 12 19.324 -0.401 -0.961 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.135 1.826 0.003 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.028 1.621 -2.189 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.165 0.507 -3.277 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.338 1.949 -2.641 1.00 0.00 H new ATOM 859 N VAL A 13 15.273 -0.189 -2.856 1.00 0.00 N ATOM 860 CA VAL A 13 14.329 0.434 -3.768 1.00 0.00 C ATOM 861 C VAL A 13 14.048 1.864 -3.306 1.00 0.00 C ATOM 862 O VAL A 13 14.178 2.176 -2.123 1.00 0.00 O ATOM 863 CB VAL A 13 13.063 -0.421 -3.874 1.00 0.00 C ATOM 864 CG1 VAL A 13 13.363 -1.764 -4.542 1.00 0.00 C ATOM 865 CG2 VAL A 13 12.421 -0.622 -2.501 1.00 0.00 C ATOM 0 H VAL A 13 15.053 -1.154 -2.608 1.00 0.00 H new ATOM 0 HA VAL A 13 14.750 0.494 -4.772 1.00 0.00 H new ATOM 0 HB VAL A 13 12.350 0.113 -4.502 1.00 0.00 H new ATOM 0 HG11 VAL A 13 12.447 -2.352 -4.605 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.754 -1.592 -5.545 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.102 -2.306 -3.953 1.00 0.00 H new ATOM 0 HG21 VAL A 13 11.524 -1.232 -2.605 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.127 -1.124 -1.839 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.154 0.347 -2.079 1.00 0.00 H new ATOM 875 N LYS A 14 13.666 2.697 -4.264 1.00 0.00 N ATOM 876 CA LYS A 14 13.365 4.088 -3.970 1.00 0.00 C ATOM 877 C LYS A 14 11.849 4.269 -3.881 1.00 0.00 C ATOM 878 O LYS A 14 11.121 3.902 -4.803 1.00 0.00 O ATOM 879 CB LYS A 14 14.037 5.009 -4.992 1.00 0.00 C ATOM 880 CG LYS A 14 13.235 6.299 -5.175 1.00 0.00 C ATOM 881 CD LYS A 14 12.314 6.204 -6.393 1.00 0.00 C ATOM 882 CE LYS A 14 13.098 6.403 -7.691 1.00 0.00 C ATOM 883 NZ LYS A 14 13.212 5.125 -8.429 1.00 0.00 N ATOM 0 H LYS A 14 13.558 2.435 -5.244 1.00 0.00 H new ATOM 0 HA LYS A 14 13.777 4.371 -3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 14 15.048 5.248 -4.662 1.00 0.00 H new ATOM 0 HB3 LYS A 14 14.127 4.493 -5.948 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.643 6.493 -4.281 1.00 0.00 H new ATOM 0 HG3 LYS A 14 13.916 7.141 -5.295 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.823 5.231 -6.407 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.529 6.957 -6.319 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.600 7.146 -8.314 1.00 0.00 H new ATOM 0 HE3 LYS A 14 14.092 6.790 -7.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 13.818 5.259 -9.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.631 4.402 -7.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.267 4.814 -8.733 1.00 0.00 H new ATOM 896 N CYS A 15 11.417 4.836 -2.765 1.00 0.00 N ATOM 897 CA CYS A 15 10.000 5.071 -2.544 1.00 0.00 C ATOM 898 C CYS A 15 9.499 6.035 -3.622 1.00 0.00 C ATOM 899 O CYS A 15 10.001 7.151 -3.744 1.00 0.00 O ATOM 900 CB CYS A 15 9.726 5.599 -1.135 1.00 0.00 C ATOM 901 SG CYS A 15 7.925 5.783 -0.873 1.00 0.00 S ATOM 0 H CYS A 15 12.023 5.140 -2.003 1.00 0.00 H new ATOM 0 HA CYS A 15 9.457 4.129 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.141 4.915 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.222 6.560 -0.995 1.00 0.00 H new ATOM 0 HG CYS A 15 7.673 5.819 0.402 1.00 0.00 H new ATOM 906 N PHE A 16 8.515 5.568 -4.377 1.00 0.00 N ATOM 907 CA PHE A 16 7.941 6.375 -5.440 1.00 0.00 C ATOM 908 C PHE A 16 6.893 7.344 -4.889 1.00 0.00 C ATOM 909 O PHE A 16 6.113 7.917 -5.646 1.00 0.00 O ATOM 910 CB PHE A 16 7.262 5.411 -6.416 1.00 0.00 C ATOM 911 CG PHE A 16 8.211 4.804 -7.452 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.158 5.582 -8.045 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.109 3.489 -7.780 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.038 5.018 -9.006 1.00 0.00 C ATOM 915 CE2 PHE A 16 8.989 2.926 -8.742 1.00 0.00 C ATOM 916 CZ PHE A 16 9.935 3.702 -9.334 1.00 0.00 C ATOM 0 H PHE A 16 8.101 4.642 -4.274 1.00 0.00 H new ATOM 0 HA PHE A 16 8.722 6.962 -5.923 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.795 4.605 -5.849 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.463 5.939 -6.936 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.240 6.627 -7.785 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.358 2.872 -7.309 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.790 5.634 -9.477 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.907 1.881 -9.003 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.605 3.274 -10.065 1.00 0.00 H new ATOM 926 N ASN A 17 6.911 7.498 -3.572 1.00 0.00 N ATOM 927 CA ASN A 17 5.972 8.388 -2.911 1.00 0.00 C ATOM 928 C ASN A 17 6.737 9.561 -2.294 1.00 0.00 C ATOM 929 O ASN A 17 6.329 10.713 -2.431 1.00 0.00 O ATOM 930 CB ASN A 17 5.227 7.666 -1.786 1.00 0.00 C ATOM 931 CG ASN A 17 3.917 8.380 -1.449 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.337 9.082 -2.260 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.484 8.160 -0.211 1.00 0.00 N ATOM 0 H ASN A 17 7.561 7.022 -2.946 1.00 0.00 H new ATOM 0 HA ASN A 17 5.254 8.734 -3.655 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.019 6.638 -2.084 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.858 7.619 -0.899 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.617 8.591 0.110 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.019 7.561 0.417 1.00 0.00 H new ATOM 940 N CYS A 18 7.832 9.227 -1.628 1.00 0.00 N ATOM 941 CA CYS A 18 8.658 10.238 -0.990 1.00 0.00 C ATOM 942 C CYS A 18 9.997 10.299 -1.726 1.00 0.00 C ATOM 943 O CYS A 18 10.562 11.377 -1.905 1.00 0.00 O ATOM 944 CB CYS A 18 8.839 9.960 0.504 1.00 0.00 C ATOM 945 SG CYS A 18 9.527 8.282 0.750 1.00 0.00 S ATOM 0 H CYS A 18 8.167 8.270 -1.516 1.00 0.00 H new ATOM 0 HA CYS A 18 8.165 11.208 -1.055 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.505 10.703 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.881 10.048 1.017 1.00 0.00 H new ATOM 0 HG CYS A 18 8.680 7.397 0.314 1.00 0.00 H new ATOM 950 N GLY A 19 10.467 9.129 -2.132 1.00 0.00 N ATOM 951 CA GLY A 19 11.730 9.036 -2.844 1.00 0.00 C ATOM 952 C GLY A 19 12.800 8.368 -1.978 1.00 0.00 C ATOM 953 O GLY A 19 13.810 7.889 -2.492 1.00 0.00 O ATOM 0 H GLY A 19 9.996 8.237 -1.981 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.592 8.466 -3.763 1.00 0.00 H new ATOM 0 HA3 GLY A 19 12.062 10.033 -3.134 1.00 0.00 H new ATOM 957 N LYS A 20 12.542 8.354 -0.679 1.00 0.00 N ATOM 958 CA LYS A 20 13.470 7.752 0.264 1.00 0.00 C ATOM 959 C LYS A 20 13.698 6.288 -0.118 1.00 0.00 C ATOM 960 O LYS A 20 12.751 5.575 -0.447 1.00 0.00 O ATOM 961 CB LYS A 20 12.977 7.944 1.699 1.00 0.00 C ATOM 962 CG LYS A 20 13.814 8.997 2.429 1.00 0.00 C ATOM 963 CD LYS A 20 13.965 8.646 3.911 1.00 0.00 C ATOM 964 CE LYS A 20 13.326 9.718 4.796 1.00 0.00 C ATOM 965 NZ LYS A 20 12.894 9.135 6.086 1.00 0.00 N ATOM 0 H LYS A 20 11.703 8.750 -0.256 1.00 0.00 H new ATOM 0 HA LYS A 20 14.439 8.250 0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.930 8.248 1.690 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.029 6.997 2.235 1.00 0.00 H new ATOM 0 HG2 LYS A 20 14.798 9.069 1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 20 13.343 9.975 2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.499 7.681 4.109 1.00 0.00 H new ATOM 0 HD3 LYS A 20 15.022 8.547 4.159 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.039 10.523 4.975 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.470 10.158 4.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.462 9.876 6.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.198 8.382 5.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.718 8.736 6.580 1.00 0.00 H new ATOM 978 N GLU A 21 14.958 5.884 -0.060 1.00 0.00 N ATOM 979 CA GLU A 21 15.322 4.517 -0.395 1.00 0.00 C ATOM 980 C GLU A 21 15.195 3.617 0.836 1.00 0.00 C ATOM 981 O GLU A 21 15.488 4.042 1.953 1.00 0.00 O ATOM 982 CB GLU A 21 16.735 4.454 -0.978 1.00 0.00 C ATOM 983 CG GLU A 21 16.713 4.667 -2.493 1.00 0.00 C ATOM 984 CD GLU A 21 17.599 5.850 -2.892 1.00 0.00 C ATOM 985 OE1 GLU A 21 17.519 6.921 -2.273 1.00 0.00 O ATOM 986 OE2 GLU A 21 18.394 5.626 -3.883 1.00 0.00 O ATOM 0 H GLU A 21 15.740 6.479 0.214 1.00 0.00 H new ATOM 0 HA GLU A 21 14.633 4.154 -1.158 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.360 5.214 -0.509 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.184 3.487 -0.750 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.058 3.764 -2.996 1.00 0.00 H new ATOM 0 HG3 GLU A 21 15.690 4.846 -2.824 1.00 0.00 H new ATOM 994 N GLY A 22 14.758 2.391 0.591 1.00 0.00 N ATOM 995 CA GLY A 22 14.590 1.427 1.665 1.00 0.00 C ATOM 996 C GLY A 22 13.190 0.810 1.634 1.00 0.00 C ATOM 997 O GLY A 22 13.032 -0.390 1.849 1.00 0.00 O ATOM 0 H GLY A 22 14.515 2.043 -0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 22 15.340 0.641 1.574 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.755 1.915 2.626 1.00 0.00 H new ATOM 1001 N HIS A 23 12.210 1.660 1.363 1.00 0.00 N ATOM 1002 CA HIS A 23 10.828 1.213 1.299 1.00 0.00 C ATOM 1003 C HIS A 23 10.181 1.727 0.012 1.00 0.00 C ATOM 1004 O HIS A 23 10.640 2.710 -0.568 1.00 0.00 O ATOM 1005 CB HIS A 23 10.064 1.632 2.557 1.00 0.00 C ATOM 1006 CG HIS A 23 9.668 3.089 2.577 1.00 0.00 C ATOM 1007 ND1 HIS A 23 10.385 4.052 3.267 1.00 0.00 N ATOM 1008 CD2 HIS A 23 8.624 3.737 1.985 1.00 0.00 C ATOM 1009 CE1 HIS A 23 9.790 5.222 3.091 1.00 0.00 C ATOM 1010 NE2 HIS A 23 8.698 5.025 2.297 1.00 0.00 N ATOM 0 H HIS A 23 12.345 2.655 1.185 1.00 0.00 H new ATOM 0 HA HIS A 23 10.794 0.124 1.270 1.00 0.00 H new ATOM 0 HB2 HIS A 23 9.166 1.021 2.645 1.00 0.00 H new ATOM 0 HB3 HIS A 23 10.680 1.421 3.431 1.00 0.00 H new ATOM 0 HD1 HIS A 23 11.228 3.888 3.817 1.00 0.00 H new ATOM 0 HD2 HIS A 23 7.866 3.280 1.367 1.00 0.00 H new ATOM 0 HE1 HIS A 23 10.113 6.167 3.504 1.00 0.00 H new ATOM 1018 N ILE A 24 9.125 1.040 -0.395 1.00 0.00 N ATOM 1019 CA ILE A 24 8.409 1.415 -1.604 1.00 0.00 C ATOM 1020 C ILE A 24 7.095 2.101 -1.221 1.00 0.00 C ATOM 1021 O ILE A 24 6.590 1.909 -0.116 1.00 0.00 O ATOM 1022 CB ILE A 24 8.225 0.201 -2.516 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.148 -0.738 -1.970 1.00 0.00 C ATOM 1024 CG2 ILE A 24 9.555 -0.522 -2.741 1.00 0.00 C ATOM 1025 CD1 ILE A 24 6.811 -1.835 -2.982 1.00 0.00 C ATOM 0 H ILE A 24 8.747 0.226 0.090 1.00 0.00 H new ATOM 0 HA ILE A 24 8.989 2.134 -2.182 1.00 0.00 H new ATOM 0 HB ILE A 24 7.881 0.554 -3.488 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.492 -1.190 -1.040 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.249 -0.168 -1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.396 -1.381 -3.393 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.266 0.160 -3.207 1.00 0.00 H new ATOM 0 HG23 ILE A 24 9.951 -0.861 -1.784 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.043 -2.488 -2.568 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.444 -1.381 -3.902 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.706 -2.419 -3.197 1.00 0.00 H new ATOM 1037 N ALA A 25 6.581 2.886 -2.156 1.00 0.00 N ATOM 1038 CA ALA A 25 5.336 3.602 -1.930 1.00 0.00 C ATOM 1039 C ALA A 25 4.298 2.640 -1.351 1.00 0.00 C ATOM 1040 O ALA A 25 3.484 3.029 -0.516 1.00 0.00 O ATOM 1041 CB ALA A 25 4.873 4.244 -3.239 1.00 0.00 C ATOM 0 H ALA A 25 7.003 3.042 -3.071 1.00 0.00 H new ATOM 0 HA ALA A 25 5.479 4.405 -1.207 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.940 4.781 -3.071 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.634 4.940 -3.592 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.715 3.469 -3.989 1.00 0.00 H new ATOM 1047 N LYS A 26 4.359 1.402 -1.820 1.00 0.00 N ATOM 1048 CA LYS A 26 3.434 0.381 -1.360 1.00 0.00 C ATOM 1049 C LYS A 26 3.583 0.208 0.153 1.00 0.00 C ATOM 1050 O LYS A 26 2.591 0.179 0.879 1.00 0.00 O ATOM 1051 CB LYS A 26 3.630 -0.915 -2.148 1.00 0.00 C ATOM 1052 CG LYS A 26 3.580 -0.653 -3.655 1.00 0.00 C ATOM 1053 CD LYS A 26 2.176 -0.900 -4.209 1.00 0.00 C ATOM 1054 CE LYS A 26 2.167 -2.089 -5.172 1.00 0.00 C ATOM 1055 NZ LYS A 26 1.097 -1.929 -6.183 1.00 0.00 N ATOM 0 H LYS A 26 5.035 1.083 -2.514 1.00 0.00 H new ATOM 0 HA LYS A 26 2.405 0.688 -1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.588 -1.364 -1.885 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.856 -1.632 -1.874 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.879 0.375 -3.859 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.294 -1.300 -4.164 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.485 -1.088 -3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.823 -0.007 -4.725 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.134 -2.171 -5.667 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.015 -3.014 -4.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.105 -2.744 -6.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.174 -1.874 -5.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.259 -1.057 -6.725 1.00 0.00 H new ATOM 1068 N ASN A 27 4.831 0.099 0.584 1.00 0.00 N ATOM 1069 CA ASN A 27 5.123 -0.070 1.997 1.00 0.00 C ATOM 1070 C ASN A 27 5.376 1.301 2.629 1.00 0.00 C ATOM 1071 O ASN A 27 5.823 1.389 3.771 1.00 0.00 O ATOM 1072 CB ASN A 27 6.376 -0.922 2.203 1.00 0.00 C ATOM 1073 CG ASN A 27 6.168 -2.342 1.670 1.00 0.00 C ATOM 1074 OD1 ASN A 27 5.203 -3.017 1.989 1.00 0.00 O ATOM 1075 ND2 ASN A 27 7.123 -2.755 0.842 1.00 0.00 N ATOM 0 H ASN A 27 5.652 0.124 -0.021 1.00 0.00 H new ATOM 0 HA ASN A 27 4.270 -0.565 2.460 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.222 -0.459 1.695 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.623 -0.961 3.264 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.074 -3.688 0.432 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.904 -2.139 0.617 1.00 0.00 H new ATOM 1082 N CYS A 28 5.077 2.336 1.858 1.00 0.00 N ATOM 1083 CA CYS A 28 5.265 3.698 2.328 1.00 0.00 C ATOM 1084 C CYS A 28 4.071 4.073 3.207 1.00 0.00 C ATOM 1085 O CYS A 28 2.928 3.765 2.872 1.00 0.00 O ATOM 1086 CB CYS A 28 5.447 4.677 1.166 1.00 0.00 C ATOM 1087 SG CYS A 28 5.775 6.358 1.811 1.00 0.00 S ATOM 0 H CYS A 28 4.706 2.259 0.911 1.00 0.00 H new ATOM 0 HA CYS A 28 6.181 3.759 2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.273 4.354 0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.553 4.685 0.543 1.00 0.00 H new ATOM 0 HG CYS A 28 7.017 6.445 2.184 1.00 0.00 H new ATOM 1092 N ARG A 29 4.377 4.730 4.317 1.00 0.00 N ATOM 1093 CA ARG A 29 3.342 5.150 5.247 1.00 0.00 C ATOM 1094 C ARG A 29 2.696 6.452 4.771 1.00 0.00 C ATOM 1095 O ARG A 29 1.517 6.693 5.024 1.00 0.00 O ATOM 1096 CB ARG A 29 3.915 5.357 6.651 1.00 0.00 C ATOM 1097 CG ARG A 29 3.301 4.369 7.645 1.00 0.00 C ATOM 1098 CD ARG A 29 3.010 5.048 8.984 1.00 0.00 C ATOM 1099 NE ARG A 29 2.314 4.105 9.889 1.00 0.00 N ATOM 1100 CZ ARG A 29 1.528 4.486 10.919 1.00 0.00 C ATOM 1101 NH1 ARG A 29 1.332 5.796 11.183 1.00 0.00 N ATOM 1102 NH2 ARG A 29 0.954 3.559 11.662 1.00 0.00 N ATOM 0 H ARG A 29 5.326 4.982 4.593 1.00 0.00 H new ATOM 0 HA ARG A 29 2.591 4.361 5.285 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.997 5.230 6.628 1.00 0.00 H new ATOM 0 HB3 ARG A 29 3.721 6.378 6.980 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.379 3.959 7.233 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.982 3.532 7.798 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.941 5.383 9.441 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.395 5.934 8.826 1.00 0.00 H new ATOM 0 HE ARG A 29 2.436 3.106 9.724 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.779 6.506 10.603 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.737 6.076 11.963 1.00 0.00 H new ATOM 0 HH21 ARG A 29 1.107 2.572 11.455 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.357 3.829 12.444 1.00 0.00 H new ATOM 1115 N ALA A 30 3.497 7.258 4.090 1.00 0.00 N ATOM 1116 CA ALA A 30 3.019 8.530 3.575 1.00 0.00 C ATOM 1117 C ALA A 30 1.781 8.291 2.707 1.00 0.00 C ATOM 1118 O ALA A 30 1.597 7.201 2.169 1.00 0.00 O ATOM 1119 CB ALA A 30 4.143 9.227 2.806 1.00 0.00 C ATOM 0 H ALA A 30 4.475 7.055 3.883 1.00 0.00 H new ATOM 0 HA ALA A 30 2.727 9.189 4.393 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.783 10.181 2.420 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.987 9.401 3.473 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.461 8.597 1.976 1.00 0.00 H new ATOM 1125 N PRO A 31 0.942 9.356 2.597 1.00 0.00 N ATOM 1126 CA PRO A 31 -0.273 9.272 1.804 1.00 0.00 C ATOM 1127 C PRO A 31 0.043 9.322 0.309 1.00 0.00 C ATOM 1128 O PRO A 31 1.066 9.875 -0.095 1.00 0.00 O ATOM 1129 CB PRO A 31 -1.128 10.440 2.270 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.178 11.400 2.967 1.00 0.00 C ATOM 1131 CD PRO A 31 1.127 10.662 3.221 1.00 0.00 C ATOM 0 HA PRO A 31 -0.801 8.328 1.942 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.622 10.923 1.427 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.912 10.104 2.949 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.004 12.281 2.349 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.608 11.749 3.906 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.973 11.193 2.785 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.326 10.566 4.288 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.853 8.739 -0.474 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.682 8.711 -1.916 1.00 0.00 C ATOM 1141 C ARG A 32 -0.505 10.131 -2.458 1.00 0.00 C ATOM 1142 O ARG A 32 -1.469 10.887 -2.552 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.884 8.057 -2.601 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.433 7.084 -3.692 1.00 0.00 C ATOM 1145 CD ARG A 32 -1.356 5.654 -3.153 1.00 0.00 C ATOM 1146 NE ARG A 32 -0.068 5.444 -2.455 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.104 5.583 -1.124 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.933 5.934 -0.332 1.00 0.00 N ATOM 1149 NH2 ARG A 32 1.299 5.371 -0.606 1.00 0.00 N ATOM 0 H ARG A 32 -1.700 8.282 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 32 0.210 8.122 -2.132 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.484 7.527 -1.861 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.522 8.826 -3.036 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.129 7.124 -4.530 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.457 7.386 -4.073 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.184 5.470 -2.469 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.455 4.942 -3.972 1.00 0.00 H new ATOM 0 HE ARG A 32 0.741 5.177 -3.016 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.854 6.096 -0.739 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.795 6.037 0.673 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.077 5.106 -1.210 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.445 5.472 0.398 1.00 0.00 H new ATOM 1162 N LYS A 33 0.736 10.448 -2.800 1.00 0.00 N ATOM 1163 CA LYS A 33 1.051 11.763 -3.330 1.00 0.00 C ATOM 1164 C LYS A 33 1.808 11.609 -4.651 1.00 0.00 C ATOM 1165 O LYS A 33 2.065 10.490 -5.096 1.00 0.00 O ATOM 1166 CB LYS A 33 1.800 12.596 -2.287 1.00 0.00 C ATOM 1167 CG LYS A 33 1.292 14.040 -2.271 1.00 0.00 C ATOM 1168 CD LYS A 33 2.458 15.030 -2.320 1.00 0.00 C ATOM 1169 CE LYS A 33 2.679 15.685 -0.956 1.00 0.00 C ATOM 1170 NZ LYS A 33 3.656 16.791 -1.064 1.00 0.00 N ATOM 0 H LYS A 33 1.534 9.817 -2.720 1.00 0.00 H new ATOM 0 HA LYS A 33 0.136 12.314 -3.548 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.672 12.151 -1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.868 12.585 -2.506 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.632 14.207 -3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.701 14.212 -1.371 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.366 14.513 -2.630 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.257 15.797 -3.068 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.733 16.064 -0.571 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.039 14.943 -0.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.794 17.225 -0.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.563 16.420 -1.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.298 17.507 -1.728 1.00 0.00 H new ATOM 1183 N LYS A 34 2.143 12.747 -5.242 1.00 0.00 N ATOM 1184 CA LYS A 34 2.865 12.750 -6.502 1.00 0.00 C ATOM 1185 C LYS A 34 3.759 13.991 -6.569 1.00 0.00 C ATOM 1186 O LYS A 34 3.683 14.764 -7.523 1.00 0.00 O ATOM 1187 CB LYS A 34 1.892 12.629 -7.677 1.00 0.00 C ATOM 1188 CG LYS A 34 1.570 11.163 -7.972 1.00 0.00 C ATOM 1189 CD LYS A 34 0.586 11.042 -9.138 1.00 0.00 C ATOM 1190 CE LYS A 34 -0.832 10.768 -8.634 1.00 0.00 C ATOM 1191 NZ LYS A 34 -1.365 9.526 -9.237 1.00 0.00 N ATOM 0 H LYS A 34 1.928 13.672 -4.871 1.00 0.00 H new ATOM 0 HA LYS A 34 3.519 11.881 -6.569 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.973 13.169 -7.450 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.325 13.095 -8.562 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.488 10.626 -8.209 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.147 10.694 -7.084 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.596 11.961 -9.724 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.901 10.237 -9.802 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.827 10.679 -7.548 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.481 11.608 -8.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.328 9.355 -8.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.388 9.625 -10.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.754 8.725 -8.979 1.00 0.00 H new ATOM 1204 N GLY A 35 4.583 14.143 -5.544 1.00 0.00 N ATOM 1205 CA GLY A 35 5.489 15.277 -5.474 1.00 0.00 C ATOM 1206 C GLY A 35 6.908 14.870 -5.878 1.00 0.00 C ATOM 1207 O GLY A 35 7.471 13.928 -5.320 1.00 0.00 O ATOM 0 H GLY A 35 4.643 13.500 -4.755 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.134 16.072 -6.130 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.497 15.679 -4.461 1.00 0.00 H new ATOM 1211 N CYS A 36 7.446 15.600 -6.844 1.00 0.00 N ATOM 1212 CA CYS A 36 8.788 15.326 -7.329 1.00 0.00 C ATOM 1213 C CYS A 36 9.761 15.463 -6.155 1.00 0.00 C ATOM 1214 O CYS A 36 9.880 16.536 -5.566 1.00 0.00 O ATOM 1215 CB CYS A 36 9.166 16.243 -8.494 1.00 0.00 C ATOM 1216 SG CYS A 36 10.941 16.046 -8.896 1.00 0.00 S ATOM 0 H CYS A 36 6.977 16.381 -7.304 1.00 0.00 H new ATOM 0 HA CYS A 36 8.835 14.310 -7.722 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.558 16.005 -9.367 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.957 17.281 -8.234 1.00 0.00 H new ATOM 0 HG CYS A 36 11.077 15.847 -10.174 1.00 0.00 H new ATOM 1221 N TRP A 37 10.430 14.361 -5.852 1.00 0.00 N ATOM 1222 CA TRP A 37 11.388 14.345 -4.760 1.00 0.00 C ATOM 1223 C TRP A 37 12.724 14.868 -5.295 1.00 0.00 C ATOM 1224 O TRP A 37 13.784 14.375 -4.913 1.00 0.00 O ATOM 1225 CB TRP A 37 11.497 12.948 -4.146 1.00 0.00 C ATOM 1226 CG TRP A 37 10.487 11.943 -4.705 1.00 0.00 C ATOM 1227 CD1 TRP A 37 9.186 11.826 -4.404 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.750 10.912 -5.680 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.595 10.799 -5.110 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.576 10.226 -5.910 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.941 10.571 -6.343 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.476 9.156 -6.807 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.826 9.499 -7.237 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.651 8.797 -7.481 1.00 0.00 C ATOM 0 H TRP A 37 10.328 13.473 -6.343 1.00 0.00 H new ATOM 0 HA TRP A 37 11.059 14.995 -3.949 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.504 12.566 -4.313 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.359 13.024 -3.067 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.666 12.456 -3.698 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.618 10.513 -5.055 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.871 11.094 -6.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.544 8.635 -6.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.712 9.196 -7.775 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.644 7.979 -8.186 1.00 0.00 H new ATOM 1245 N LYS A 38 12.628 15.860 -6.168 1.00 0.00 N ATOM 1246 CA LYS A 38 13.814 16.454 -6.758 1.00 0.00 C ATOM 1247 C LYS A 38 13.718 17.978 -6.660 1.00 0.00 C ATOM 1248 O LYS A 38 14.663 18.637 -6.227 1.00 0.00 O ATOM 1249 CB LYS A 38 14.018 15.942 -8.185 1.00 0.00 C ATOM 1250 CG LYS A 38 15.471 15.523 -8.416 1.00 0.00 C ATOM 1251 CD LYS A 38 15.813 14.266 -7.614 1.00 0.00 C ATOM 1252 CE LYS A 38 17.324 14.141 -7.408 1.00 0.00 C ATOM 1253 NZ LYS A 38 17.975 13.636 -8.638 1.00 0.00 N ATOM 0 H LYS A 38 11.747 16.267 -6.481 1.00 0.00 H new ATOM 0 HA LYS A 38 14.705 16.153 -6.206 1.00 0.00 H new ATOM 0 HB2 LYS A 38 13.358 15.094 -8.369 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.743 16.720 -8.897 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.635 15.337 -9.477 1.00 0.00 H new ATOM 0 HG3 LYS A 38 16.138 16.336 -8.127 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.312 14.300 -6.647 1.00 0.00 H new ATOM 0 HD3 LYS A 38 15.439 13.385 -8.135 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.742 15.111 -7.140 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.529 13.466 -6.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 19.000 13.557 -8.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.588 12.700 -8.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.795 14.295 -9.422 1.00 0.00 H new ATOM 1266 N CYS A 39 12.569 18.494 -7.070 1.00 0.00 N ATOM 1267 CA CYS A 39 12.338 19.928 -7.034 1.00 0.00 C ATOM 1268 C CYS A 39 11.318 20.223 -5.931 1.00 0.00 C ATOM 1269 O CYS A 39 11.368 21.278 -5.301 1.00 0.00 O ATOM 1270 CB CYS A 39 11.878 20.461 -8.393 1.00 0.00 C ATOM 1271 SG CYS A 39 10.436 19.505 -8.986 1.00 0.00 S ATOM 0 H CYS A 39 11.788 17.945 -7.429 1.00 0.00 H new ATOM 0 HA CYS A 39 13.272 20.444 -6.812 1.00 0.00 H new ATOM 0 HB2 CYS A 39 11.616 21.516 -8.309 1.00 0.00 H new ATOM 0 HB3 CYS A 39 12.692 20.391 -9.114 1.00 0.00 H new ATOM 0 HG CYS A 39 10.725 18.237 -8.983 1.00 0.00 H new ATOM 1276 N GLY A 40 10.418 19.271 -5.733 1.00 0.00 N ATOM 1277 CA GLY A 40 9.389 19.415 -4.717 1.00 0.00 C ATOM 1278 C GLY A 40 8.087 19.939 -5.327 1.00 0.00 C ATOM 1279 O GLY A 40 7.258 20.518 -4.627 1.00 0.00 O ATOM 0 H GLY A 40 10.380 18.398 -6.258 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.209 18.453 -4.237 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.732 20.099 -3.941 1.00 0.00 H new ATOM 1283 N LYS A 41 7.947 19.716 -6.625 1.00 0.00 N ATOM 1284 CA LYS A 41 6.759 20.158 -7.337 1.00 0.00 C ATOM 1285 C LYS A 41 5.772 18.994 -7.444 1.00 0.00 C ATOM 1286 O LYS A 41 6.143 17.897 -7.857 1.00 0.00 O ATOM 1287 CB LYS A 41 7.141 20.768 -8.687 1.00 0.00 C ATOM 1288 CG LYS A 41 6.517 22.154 -8.859 1.00 0.00 C ATOM 1289 CD LYS A 41 6.188 22.430 -10.327 1.00 0.00 C ATOM 1290 CE LYS A 41 6.192 23.933 -10.617 1.00 0.00 C ATOM 1291 NZ LYS A 41 5.241 24.253 -11.706 1.00 0.00 N ATOM 0 H LYS A 41 8.636 19.235 -7.203 1.00 0.00 H new ATOM 0 HA LYS A 41 6.256 20.952 -6.785 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.226 20.842 -8.763 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.809 20.113 -9.493 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.609 22.225 -8.260 1.00 0.00 H new ATOM 0 HG3 LYS A 41 7.204 22.914 -8.488 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.916 21.931 -10.967 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.211 22.012 -10.569 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.921 24.484 -9.716 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.196 24.253 -10.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.256 25.276 -11.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 5.516 23.742 -12.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 4.282 23.966 -11.425 1.00 0.00 H new ATOM 1304 N GLU A 42 4.534 19.275 -7.065 1.00 0.00 N ATOM 1305 CA GLU A 42 3.490 18.264 -7.114 1.00 0.00 C ATOM 1306 C GLU A 42 2.798 18.282 -8.479 1.00 0.00 C ATOM 1307 O GLU A 42 2.245 19.303 -8.885 1.00 0.00 O ATOM 1308 CB GLU A 42 2.478 18.467 -5.984 1.00 0.00 C ATOM 1309 CG GLU A 42 1.692 19.765 -6.177 1.00 0.00 C ATOM 1310 CD GLU A 42 0.237 19.474 -6.549 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -0.037 18.509 -7.277 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -0.627 20.293 -6.051 1.00 0.00 O ATOM 0 H GLU A 42 4.230 20.187 -6.723 1.00 0.00 H new ATOM 0 HA GLU A 42 3.951 17.286 -6.974 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.790 17.622 -5.952 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.998 18.492 -5.026 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.726 20.355 -5.261 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.158 20.364 -6.959 1.00 0.00 H new ATOM 1320 N GLY A 43 2.851 17.139 -9.147 1.00 0.00 N ATOM 1321 CA GLY A 43 2.236 17.010 -10.458 1.00 0.00 C ATOM 1322 C GLY A 43 3.114 16.179 -11.396 1.00 0.00 C ATOM 1323 O GLY A 43 2.629 15.262 -12.056 1.00 0.00 O ATOM 0 H GLY A 43 3.310 16.294 -8.806 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.257 16.541 -10.360 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.074 17.999 -10.887 1.00 0.00 H new ATOM 1327 N HIS A 44 4.391 16.532 -11.425 1.00 0.00 N ATOM 1328 CA HIS A 44 5.341 15.831 -12.272 1.00 0.00 C ATOM 1329 C HIS A 44 6.174 14.870 -11.421 1.00 0.00 C ATOM 1330 O HIS A 44 5.989 14.789 -10.208 1.00 0.00 O ATOM 1331 CB HIS A 44 6.200 16.821 -13.061 1.00 0.00 C ATOM 1332 CG HIS A 44 7.292 17.472 -12.246 1.00 0.00 C ATOM 1333 ND1 HIS A 44 7.161 18.733 -11.690 1.00 0.00 N ATOM 1334 CD2 HIS A 44 8.532 17.025 -11.899 1.00 0.00 C ATOM 1335 CE1 HIS A 44 8.279 19.021 -11.040 1.00 0.00 C ATOM 1336 NE2 HIS A 44 9.128 17.961 -11.170 1.00 0.00 N ATOM 0 H HIS A 44 4.790 17.294 -10.876 1.00 0.00 H new ATOM 0 HA HIS A 44 4.805 15.236 -13.011 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.652 16.301 -13.906 1.00 0.00 H new ATOM 0 HB3 HIS A 44 5.556 17.598 -13.473 1.00 0.00 H new ATOM 0 HD2 HIS A 44 8.958 16.071 -12.171 1.00 0.00 H new ATOM 0 HE1 HIS A 44 8.483 19.935 -10.502 1.00 0.00 H new ATOM 0 HE2 HIS A 44 10.065 17.898 -10.773 1.00 0.00 H new ATOM 1344 N GLN A 45 7.074 14.165 -12.091 1.00 0.00 N ATOM 1345 CA GLN A 45 7.936 13.213 -11.412 1.00 0.00 C ATOM 1346 C GLN A 45 9.397 13.447 -11.803 1.00 0.00 C ATOM 1347 O GLN A 45 9.678 14.085 -12.817 1.00 0.00 O ATOM 1348 CB GLN A 45 7.511 11.775 -11.717 1.00 0.00 C ATOM 1349 CG GLN A 45 7.747 11.433 -13.188 1.00 0.00 C ATOM 1350 CD GLN A 45 6.541 10.701 -13.781 1.00 0.00 C ATOM 1351 OE1 GLN A 45 5.449 11.235 -13.887 1.00 0.00 O ATOM 1352 NE2 GLN A 45 6.799 9.452 -14.160 1.00 0.00 N ATOM 0 H GLN A 45 7.225 14.234 -13.097 1.00 0.00 H new ATOM 0 HA GLN A 45 7.839 13.366 -10.337 1.00 0.00 H new ATOM 0 HB2 GLN A 45 8.071 11.085 -11.085 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.456 11.645 -11.475 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.936 12.347 -13.752 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.637 10.811 -13.282 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.736 9.067 -14.043 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.060 8.880 -14.568 1.00 0.00 H new ATOM 1361 N MET A 46 10.289 12.918 -10.979 1.00 0.00 N ATOM 1362 CA MET A 46 11.713 13.060 -11.226 1.00 0.00 C ATOM 1363 C MET A 46 12.066 12.654 -12.659 1.00 0.00 C ATOM 1364 O MET A 46 12.835 13.340 -13.330 1.00 0.00 O ATOM 1365 CB MET A 46 12.493 12.186 -10.241 1.00 0.00 C ATOM 1366 CG MET A 46 13.995 12.242 -10.528 1.00 0.00 C ATOM 1367 SD MET A 46 14.699 10.606 -10.416 1.00 0.00 S ATOM 1368 CE MET A 46 14.572 10.096 -12.121 1.00 0.00 C ATOM 0 H MET A 46 10.053 12.390 -10.139 1.00 0.00 H new ATOM 0 HA MET A 46 11.982 14.107 -11.089 1.00 0.00 H new ATOM 0 HB2 MET A 46 12.301 12.521 -9.222 1.00 0.00 H new ATOM 0 HB3 MET A 46 12.144 11.155 -10.309 1.00 0.00 H new ATOM 0 HG2 MET A 46 14.169 12.654 -11.522 1.00 0.00 H new ATOM 0 HG3 MET A 46 14.485 12.907 -9.817 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.155 9.188 -12.274 1.00 0.00 H new ATOM 0 HE2 MET A 46 13.528 9.902 -12.366 1.00 0.00 H new ATOM 0 HE3 MET A 46 14.955 10.886 -12.767 1.00 0.00 H new ATOM 1378 N LYS A 47 11.485 11.542 -13.084 1.00 0.00 N ATOM 1379 CA LYS A 47 11.728 11.037 -14.424 1.00 0.00 C ATOM 1380 C LYS A 47 11.378 12.122 -15.445 1.00 0.00 C ATOM 1381 O LYS A 47 12.049 12.258 -16.466 1.00 0.00 O ATOM 1382 CB LYS A 47 10.979 9.721 -14.645 1.00 0.00 C ATOM 1383 CG LYS A 47 11.259 9.158 -16.040 1.00 0.00 C ATOM 1384 CD LYS A 47 10.234 9.672 -17.053 1.00 0.00 C ATOM 1385 CE LYS A 47 8.828 9.173 -16.713 1.00 0.00 C ATOM 1386 NZ LYS A 47 8.365 8.197 -17.726 1.00 0.00 N ATOM 0 H LYS A 47 10.847 10.977 -12.524 1.00 0.00 H new ATOM 0 HA LYS A 47 12.784 10.802 -14.556 1.00 0.00 H new ATOM 0 HB2 LYS A 47 11.280 8.996 -13.889 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.908 9.883 -14.523 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.263 9.442 -16.356 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.231 8.069 -16.009 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.244 10.762 -17.064 1.00 0.00 H new ATOM 0 HD3 LYS A 47 10.509 9.340 -18.054 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.829 8.709 -15.727 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.138 10.015 -16.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 7.409 7.868 -17.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 8.345 8.651 -18.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 9.015 7.385 -17.749 1.00 0.00 H new ATOM 1399 N ASP A 48 10.327 12.866 -15.133 1.00 0.00 N ATOM 1400 CA ASP A 48 9.879 13.934 -16.010 1.00 0.00 C ATOM 1401 C ASP A 48 10.076 15.280 -15.308 1.00 0.00 C ATOM 1402 O ASP A 48 9.290 16.206 -15.504 1.00 0.00 O ATOM 1403 CB ASP A 48 8.393 13.788 -16.343 1.00 0.00 C ATOM 1404 CG ASP A 48 7.986 14.302 -17.725 1.00 0.00 C ATOM 1405 OD1 ASP A 48 7.839 13.524 -18.679 1.00 0.00 O ATOM 1406 OD2 ASP A 48 7.816 15.579 -17.803 1.00 0.00 O ATOM 0 H ASP A 48 9.773 12.750 -14.285 1.00 0.00 H new ATOM 0 HA ASP A 48 10.461 13.881 -16.930 1.00 0.00 H new ATOM 0 HB2 ASP A 48 8.121 12.735 -16.269 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.813 14.320 -15.589 1.00 0.00 H new ATOM 1412 N CYS A 49 11.129 15.345 -14.507 1.00 0.00 N ATOM 1413 CA CYS A 49 11.438 16.562 -13.776 1.00 0.00 C ATOM 1414 C CYS A 49 11.544 17.712 -14.780 1.00 0.00 C ATOM 1415 O CYS A 49 12.473 17.755 -15.585 1.00 0.00 O ATOM 1416 CB CYS A 49 12.714 16.412 -12.944 1.00 0.00 C ATOM 1417 SG CYS A 49 12.922 17.866 -11.851 1.00 0.00 S ATOM 0 H CYS A 49 11.779 14.575 -14.348 1.00 0.00 H new ATOM 0 HA CYS A 49 10.640 16.775 -13.064 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.664 15.502 -12.347 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.578 16.314 -13.602 1.00 0.00 H new ATOM 0 HG CYS A 49 12.377 17.622 -10.696 1.00 0.00 H new ATOM 1422 N THR A 50 10.579 18.615 -14.698 1.00 0.00 N ATOM 1423 CA THR A 50 10.551 19.763 -15.590 1.00 0.00 C ATOM 1424 C THR A 50 11.543 20.828 -15.119 1.00 0.00 C ATOM 1425 O THR A 50 11.640 21.899 -15.716 1.00 0.00 O ATOM 1426 CB THR A 50 9.108 20.268 -15.666 1.00 0.00 C ATOM 1427 OG1 THR A 50 9.179 21.389 -16.542 1.00 0.00 O ATOM 1428 CG2 THR A 50 8.625 20.861 -14.340 1.00 0.00 C ATOM 0 H THR A 50 9.811 18.576 -14.028 1.00 0.00 H new ATOM 0 HA THR A 50 10.868 19.490 -16.596 1.00 0.00 H new ATOM 0 HB THR A 50 8.451 19.449 -15.958 1.00 0.00 H new ATOM 0 HG1 THR A 50 10.108 21.694 -16.608 1.00 0.00 H new ATOM 0 HG21 THR A 50 7.596 21.204 -14.448 1.00 0.00 H new ATOM 0 HG22 THR A 50 8.674 20.099 -13.562 1.00 0.00 H new ATOM 0 HG23 THR A 50 9.261 21.702 -14.065 1.00 0.00 H new