USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 275 hydrogens (7 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 NoAdj-H: A 22 DNP H2 : A 22 DNP N : A 21 MET C :(H bumps) USER MOD Set 1.1: A 16 GLN : amide:sc= -0.654 X(o=-1.3,f=-1.3) USER MOD Set 1.2: A 20 SER OG : rot -110:sc= -0.631 USER MOD Single : A 1 ARG N :NH3+ 145:sc= 0.0902 (180deg=-0.172) USER MOD Single : A 2 SER OG : rot 180:sc= -0.175 USER MOD Single : A 6 THR OG1 : rot -32:sc= 0.763 USER MOD Single : A 9 LYS NZ :NH3+ 152:sc= 0.901 (180deg=-0.19) USER MOD Single : A 10 SER OG : rot 180:sc= -0.245 USER MOD Single : A 13 THR OG1 : rot -134:sc= 1.78 USER MOD Single : A 18 LYS NZ :NH3+ -150:sc= -0.192 (180deg=-1.13!) USER MOD Single : A 19 HIS : no HD1:sc= -0.196 X(o=-0.2,f=-0.21) USER MOD Single : A 21 MET CE :methyl -172:sc= -7.25! (180deg=-7.6!) USER MOD Single : A 22 DNP NG :NH3+ -158:sc= -0.0191 (180deg=-0.45) USER MOD Single : A 23 TYR OH : rot 180:sc= 0.695 USER MOD Single : A 26 SER OG : rot 180:sc= -1.39 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.459 USER MOD Single : A 34 THR OG1 : rot 135:sc= -0.372 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.423 18.268 -1.253 1.00 1.00 N ATOM 2 CA ARG A 1 -0.977 16.888 -1.596 1.00 1.00 C ATOM 3 C ARG A 1 -2.000 15.959 -0.942 1.00 1.00 C ATOM 4 O ARG A 1 -2.327 16.200 0.204 1.00 1.00 O ATOM 5 CB ARG A 1 0.461 16.615 -1.024 1.00 1.00 C ATOM 6 CG ARG A 1 0.630 17.096 0.469 1.00 1.00 C ATOM 7 CD ARG A 1 1.954 16.503 1.035 1.00 1.00 C ATOM 8 NE ARG A 1 2.359 17.104 2.361 1.00 1.00 N ATOM 9 CZ ARG A 1 1.775 18.128 2.917 1.00 1.00 C ATOM 10 NH1 ARG A 1 2.162 19.313 2.546 1.00 1.00 N ATOM 11 NH2 ARG A 1 0.851 17.922 3.807 1.00 1.00 N ATOM 0 H1 ARG A 1 -0.592 18.877 -1.113 1.00 1.00 H new ATOM 0 H2 ARG A 1 -2.003 18.648 -2.028 1.00 1.00 H new ATOM 0 H3 ARG A 1 -1.986 18.244 -0.379 1.00 1.00 H new ATOM 0 HA ARG A 1 -0.921 16.735 -2.674 1.00 1.00 H new ATOM 0 HB2 ARG A 1 0.673 15.547 -1.083 1.00 1.00 H new ATOM 0 HB3 ARG A 1 1.197 17.121 -1.649 1.00 1.00 H new ATOM 0 HG2 ARG A 1 0.653 18.185 0.515 1.00 1.00 H new ATOM 0 HG3 ARG A 1 -0.218 16.769 1.070 1.00 1.00 H new ATOM 0 HD2 ARG A 1 1.841 15.425 1.152 1.00 1.00 H new ATOM 0 HD3 ARG A 1 2.754 16.663 0.312 1.00 1.00 H new ATOM 0 HE ARG A 1 3.144 16.679 2.855 1.00 1.00 H new ATOM 0 HH11 ARG A 1 2.896 19.414 1.845 1.00 1.00 H new ATOM 0 HH12 ARG A 1 1.731 20.142 2.956 1.00 1.00 H new ATOM 0 HH21 ARG A 1 0.592 16.969 4.062 1.00 1.00 H new ATOM 0 HH22 ARG A 1 0.385 18.713 4.251 1.00 1.00 H new ATOM 27 N SER A 2 -2.458 14.965 -1.663 1.00 1.00 N ATOM 28 CA SER A 2 -3.467 14.006 -1.103 1.00 1.00 C ATOM 29 C SER A 2 -3.191 12.566 -1.602 1.00 1.00 C ATOM 30 O SER A 2 -3.333 12.319 -2.786 1.00 1.00 O ATOM 31 CB SER A 2 -4.877 14.460 -1.555 1.00 1.00 C ATOM 32 OG SER A 2 -4.895 15.874 -1.377 1.00 1.00 O ATOM 0 H SER A 2 -2.175 14.774 -2.624 1.00 1.00 H new ATOM 0 HA SER A 2 -3.401 14.003 -0.015 1.00 1.00 H new ATOM 0 HB2 SER A 2 -5.061 14.193 -2.596 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.654 13.979 -0.960 1.00 1.00 H new ATOM 0 HG SER A 2 -5.768 16.227 -1.649 1.00 1.00 H new ATOM 38 N CYS A 3 -2.811 11.673 -0.722 1.00 1.00 N ATOM 39 CA CYS A 3 -2.527 10.253 -1.107 1.00 1.00 C ATOM 40 C CYS A 3 -3.466 9.386 -0.239 1.00 1.00 C ATOM 41 O CYS A 3 -3.302 9.295 0.963 1.00 1.00 O ATOM 42 CB CYS A 3 -0.992 9.965 -0.847 1.00 1.00 C ATOM 43 SG CYS A 3 0.081 10.072 -2.307 1.00 1.00 S ATOM 0 H CYS A 3 -2.683 11.872 0.270 1.00 1.00 H new ATOM 0 HA CYS A 3 -2.711 10.034 -2.159 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -0.630 10.670 -0.099 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -0.895 8.967 -0.419 1.00 1.00 H new ATOM 48 N ILE A 4 -4.430 8.780 -0.886 1.00 1.00 N ATOM 49 CA ILE A 4 -5.422 7.915 -0.207 1.00 1.00 C ATOM 50 C ILE A 4 -5.274 6.499 -0.753 1.00 1.00 C ATOM 51 O ILE A 4 -4.697 6.282 -1.805 1.00 1.00 O ATOM 52 CB ILE A 4 -6.848 8.536 -0.480 1.00 1.00 C ATOM 53 CG1 ILE A 4 -7.212 8.746 -2.006 1.00 1.00 C ATOM 54 CG2 ILE A 4 -6.899 9.924 0.196 1.00 1.00 C ATOM 55 CD1 ILE A 4 -7.560 7.422 -2.734 1.00 1.00 C ATOM 0 H ILE A 4 -4.568 8.858 -1.894 1.00 1.00 H new ATOM 0 HA ILE A 4 -5.274 7.862 0.872 1.00 1.00 H new ATOM 0 HB ILE A 4 -7.567 7.819 -0.083 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -8.058 9.429 -2.081 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -6.372 9.222 -2.512 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -7.875 10.377 0.023 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -6.735 9.813 1.268 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -6.123 10.563 -0.225 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -7.800 7.632 -3.776 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -6.706 6.746 -2.688 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -8.418 6.956 -2.251 1.00 1.00 H new ATOM 67 N ASP A 5 -5.802 5.577 -0.015 1.00 1.00 N ATOM 68 CA ASP A 5 -5.749 4.153 -0.401 1.00 1.00 C ATOM 69 C ASP A 5 -6.925 3.831 -1.304 1.00 1.00 C ATOM 70 O ASP A 5 -7.935 4.508 -1.299 1.00 1.00 O ATOM 71 CB ASP A 5 -5.867 3.271 0.818 1.00 1.00 C ATOM 72 CG ASP A 5 -4.888 3.752 1.853 1.00 1.00 C ATOM 73 OD1 ASP A 5 -3.727 3.623 1.573 1.00 1.00 O ATOM 74 OD2 ASP A 5 -5.292 4.230 2.891 1.00 1.00 O ATOM 0 H ASP A 5 -6.283 5.758 0.866 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.800 3.974 -0.907 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -6.882 3.305 1.213 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -5.661 2.233 0.556 1.00 1.00 H new ATOM 79 N THR A 6 -6.734 2.795 -2.062 1.00 1.00 N ATOM 80 CA THR A 6 -7.803 2.341 -2.999 1.00 1.00 C ATOM 81 C THR A 6 -7.689 0.822 -3.078 1.00 1.00 C ATOM 82 O THR A 6 -8.065 0.204 -4.056 1.00 1.00 O ATOM 83 CB THR A 6 -7.539 3.067 -4.345 1.00 1.00 C ATOM 84 OG1 THR A 6 -8.504 2.596 -5.271 1.00 1.00 O ATOM 85 CG2 THR A 6 -6.201 2.691 -4.994 1.00 1.00 C ATOM 0 H THR A 6 -5.881 2.237 -2.077 1.00 1.00 H new ATOM 0 HA THR A 6 -8.821 2.578 -2.691 1.00 1.00 H new ATOM 0 HB THR A 6 -7.561 4.136 -4.131 1.00 1.00 H new ATOM 0 HG1 THR A 6 -8.727 1.664 -5.065 1.00 1.00 H new ATOM 0 HG21 THR A 6 -6.085 3.237 -5.930 1.00 1.00 H new ATOM 0 HG22 THR A 6 -5.384 2.949 -4.320 1.00 1.00 H new ATOM 0 HG23 THR A 6 -6.182 1.620 -5.194 1.00 1.00 H new ATOM 93 N ILE A 7 -7.167 0.293 -2.008 1.00 1.00 N ATOM 94 CA ILE A 7 -6.951 -1.176 -1.881 1.00 1.00 C ATOM 95 C ILE A 7 -7.623 -1.637 -0.573 1.00 1.00 C ATOM 96 O ILE A 7 -7.878 -0.814 0.281 1.00 1.00 O ATOM 97 CB ILE A 7 -5.410 -1.347 -1.891 1.00 1.00 C ATOM 98 CG1 ILE A 7 -4.930 -2.803 -1.933 1.00 1.00 C ATOM 99 CG2 ILE A 7 -4.795 -0.696 -0.657 1.00 1.00 C ATOM 100 CD1 ILE A 7 -5.058 -3.356 -3.362 1.00 1.00 C ATOM 0 H ILE A 7 -6.873 0.832 -1.194 1.00 1.00 H new ATOM 0 HA ILE A 7 -7.385 -1.782 -2.677 1.00 1.00 H new ATOM 0 HB ILE A 7 -5.085 -0.865 -2.813 1.00 1.00 H new ATOM 0 HG12 ILE A 7 -3.893 -2.863 -1.602 1.00 1.00 H new ATOM 0 HG13 ILE A 7 -5.519 -3.409 -1.245 1.00 1.00 H new ATOM 0 HG21 ILE A 7 -3.713 -0.825 -0.679 1.00 1.00 H new ATOM 0 HG22 ILE A 7 -5.034 0.367 -0.649 1.00 1.00 H new ATOM 0 HG23 ILE A 7 -5.198 -1.165 0.241 1.00 1.00 H new ATOM 0 HD11 ILE A 7 -4.715 -4.390 -3.384 1.00 1.00 H new ATOM 0 HD12 ILE A 7 -6.101 -3.312 -3.677 1.00 1.00 H new ATOM 0 HD13 ILE A 7 -4.449 -2.758 -4.040 1.00 1.00 H new ATOM 112 N PRO A 8 -7.897 -2.911 -0.428 1.00 1.00 N ATOM 113 CA PRO A 8 -7.944 -3.614 0.881 1.00 1.00 C ATOM 114 C PRO A 8 -6.559 -3.737 1.510 1.00 1.00 C ATOM 115 O PRO A 8 -5.650 -4.308 0.936 1.00 1.00 O ATOM 116 CB PRO A 8 -8.577 -4.981 0.595 1.00 1.00 C ATOM 117 CG PRO A 8 -7.974 -5.244 -0.795 1.00 1.00 C ATOM 118 CD PRO A 8 -8.225 -3.906 -1.491 1.00 1.00 C ATOM 0 HA PRO A 8 -8.531 -3.057 1.611 1.00 1.00 H new ATOM 0 HB2 PRO A 8 -8.293 -5.737 1.327 1.00 1.00 H new ATOM 0 HB3 PRO A 8 -9.666 -4.945 0.581 1.00 1.00 H new ATOM 0 HG2 PRO A 8 -6.913 -5.487 -0.743 1.00 1.00 H new ATOM 0 HG3 PRO A 8 -8.466 -6.072 -1.306 1.00 1.00 H new ATOM 0 HD2 PRO A 8 -7.592 -3.782 -2.369 1.00 1.00 H new ATOM 0 HD3 PRO A 8 -9.258 -3.813 -1.827 1.00 1.00 H new ATOM 126 N LYS A 9 -6.428 -3.196 2.695 1.00 1.00 N ATOM 127 CA LYS A 9 -5.140 -3.238 3.447 1.00 1.00 C ATOM 128 C LYS A 9 -4.705 -4.684 3.515 1.00 1.00 C ATOM 129 O LYS A 9 -3.552 -5.034 3.598 1.00 1.00 O ATOM 130 CB LYS A 9 -5.370 -2.711 4.865 1.00 1.00 C ATOM 131 CG LYS A 9 -4.009 -2.532 5.556 1.00 1.00 C ATOM 132 CD LYS A 9 -3.536 -3.682 6.420 1.00 1.00 C ATOM 133 CE LYS A 9 -2.043 -3.363 6.779 1.00 1.00 C ATOM 134 NZ LYS A 9 -1.904 -1.974 7.359 1.00 1.00 N ATOM 0 H LYS A 9 -7.182 -2.714 3.184 1.00 1.00 H new ATOM 0 HA LYS A 9 -4.381 -2.627 2.958 1.00 1.00 H new ATOM 0 HB2 LYS A 9 -5.904 -1.761 4.832 1.00 1.00 H new ATOM 0 HB3 LYS A 9 -5.991 -3.407 5.430 1.00 1.00 H new ATOM 0 HG2 LYS A 9 -3.257 -2.350 4.788 1.00 1.00 H new ATOM 0 HG3 LYS A 9 -4.055 -1.636 6.175 1.00 1.00 H new ATOM 0 HD2 LYS A 9 -4.144 -3.770 7.320 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -3.616 -4.630 5.887 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -1.674 -4.097 7.495 1.00 1.00 H new ATOM 0 HE3 LYS A 9 -1.425 -3.450 5.885 1.00 1.00 H new ATOM 0 HZ1 LYS A 9 -1.084 -1.945 7.998 1.00 1.00 H new ATOM 0 HZ2 LYS A 9 -1.767 -1.288 6.589 1.00 1.00 H new ATOM 0 HZ3 LYS A 9 -2.765 -1.731 7.889 1.00 1.00 H new ATOM 148 N SER A 10 -5.711 -5.492 3.486 1.00 1.00 N ATOM 149 CA SER A 10 -5.565 -6.956 3.543 1.00 1.00 C ATOM 150 C SER A 10 -4.474 -7.391 2.540 1.00 1.00 C ATOM 151 O SER A 10 -3.689 -8.292 2.763 1.00 1.00 O ATOM 152 CB SER A 10 -6.945 -7.575 3.188 1.00 1.00 C ATOM 153 OG SER A 10 -7.910 -6.560 3.488 1.00 1.00 O ATOM 0 H SER A 10 -6.679 -5.178 3.422 1.00 1.00 H new ATOM 0 HA SER A 10 -5.261 -7.295 4.533 1.00 1.00 H new ATOM 0 HB2 SER A 10 -6.989 -7.859 2.137 1.00 1.00 H new ATOM 0 HB3 SER A 10 -7.131 -8.478 3.770 1.00 1.00 H new ATOM 0 HG SER A 10 -8.809 -6.892 3.282 1.00 1.00 H new ATOM 159 N ARG A 11 -4.476 -6.687 1.439 1.00 1.00 N ATOM 160 CA ARG A 11 -3.513 -6.955 0.352 1.00 1.00 C ATOM 161 C ARG A 11 -2.187 -6.328 0.727 1.00 1.00 C ATOM 162 O ARG A 11 -1.140 -6.835 0.380 1.00 1.00 O ATOM 163 CB ARG A 11 -4.079 -6.327 -0.903 1.00 1.00 C ATOM 164 CG ARG A 11 -3.497 -6.962 -2.159 1.00 1.00 C ATOM 165 CD ARG A 11 -3.907 -8.444 -2.239 1.00 1.00 C ATOM 166 NE ARG A 11 -3.255 -9.017 -3.456 1.00 1.00 N ATOM 167 CZ ARG A 11 -3.919 -9.685 -4.353 1.00 1.00 C ATOM 168 NH1 ARG A 11 -4.590 -9.013 -5.239 1.00 1.00 N ATOM 169 NH2 ARG A 11 -3.860 -10.981 -4.293 1.00 1.00 N ATOM 0 H ARG A 11 -5.123 -5.921 1.252 1.00 1.00 H new ATOM 0 HA ARG A 11 -3.354 -8.021 0.189 1.00 1.00 H new ATOM 0 HB2 ARG A 11 -5.163 -6.437 -0.908 1.00 1.00 H new ATOM 0 HB3 ARG A 11 -3.867 -5.258 -0.903 1.00 1.00 H new ATOM 0 HG2 ARG A 11 -3.851 -6.430 -3.042 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -2.410 -6.877 -2.149 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -3.590 -8.980 -1.344 1.00 1.00 H new ATOM 0 HD3 ARG A 11 -4.991 -8.541 -2.301 1.00 1.00 H new ATOM 0 HE ARG A 11 -2.253 -8.879 -3.588 1.00 1.00 H new ATOM 0 HH11 ARG A 11 -4.585 -7.993 -5.217 1.00 1.00 H new ATOM 0 HH12 ARG A 11 -5.122 -9.505 -5.957 1.00 1.00 H new ATOM 0 HH21 ARG A 11 -3.309 -11.433 -3.563 1.00 1.00 H new ATOM 0 HH22 ARG A 11 -4.365 -11.547 -4.976 1.00 1.00 H new ATOM 183 N CYS A 12 -2.261 -5.242 1.446 1.00 1.00 N ATOM 184 CA CYS A 12 -0.994 -4.564 1.861 1.00 1.00 C ATOM 185 C CYS A 12 -0.714 -4.951 3.300 1.00 1.00 C ATOM 186 O CYS A 12 -0.363 -4.159 4.155 1.00 1.00 O ATOM 187 CB CYS A 12 -1.136 -3.037 1.736 1.00 1.00 C ATOM 188 SG CYS A 12 -0.089 -2.330 0.446 1.00 1.00 S ATOM 0 H CYS A 12 -3.124 -4.799 1.761 1.00 1.00 H new ATOM 0 HA CYS A 12 -0.171 -4.874 1.217 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -2.177 -2.791 1.526 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -0.886 -2.576 2.691 1.00 1.00 H new ATOM 193 N THR A 13 -0.897 -6.228 3.496 1.00 1.00 N ATOM 194 CA THR A 13 -0.661 -6.810 4.844 1.00 1.00 C ATOM 195 C THR A 13 0.834 -6.616 5.118 1.00 1.00 C ATOM 196 O THR A 13 1.594 -6.293 4.226 1.00 1.00 O ATOM 197 CB THR A 13 -1.085 -8.314 4.810 1.00 1.00 C ATOM 198 OG1 THR A 13 -0.545 -8.894 5.992 1.00 1.00 O ATOM 199 CG2 THR A 13 -0.504 -9.061 3.596 1.00 1.00 C ATOM 0 H THR A 13 -1.199 -6.891 2.782 1.00 1.00 H new ATOM 0 HA THR A 13 -1.240 -6.339 5.639 1.00 1.00 H new ATOM 0 HB THR A 13 -2.170 -8.387 4.743 1.00 1.00 H new ATOM 0 HG1 THR A 13 -0.111 -9.744 5.770 1.00 1.00 H new ATOM 0 HG21 THR A 13 -0.828 -10.101 3.620 1.00 1.00 H new ATOM 0 HG22 THR A 13 -0.856 -8.592 2.677 1.00 1.00 H new ATOM 0 HG23 THR A 13 0.585 -9.020 3.630 1.00 1.00 H new ATOM 207 N ALA A 14 1.252 -6.823 6.322 1.00 1.00 N ATOM 208 CA ALA A 14 2.700 -6.639 6.639 1.00 1.00 C ATOM 209 C ALA A 14 3.543 -7.471 5.668 1.00 1.00 C ATOM 210 O ALA A 14 4.686 -7.182 5.378 1.00 1.00 O ATOM 211 CB ALA A 14 2.946 -7.085 8.086 1.00 1.00 C ATOM 0 H ALA A 14 0.665 -7.111 7.105 1.00 1.00 H new ATOM 0 HA ALA A 14 2.983 -5.592 6.533 1.00 1.00 H new ATOM 0 HB1 ALA A 14 4.000 -6.956 8.332 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.339 -6.481 8.761 1.00 1.00 H new ATOM 0 HB3 ALA A 14 2.674 -8.135 8.194 1.00 1.00 H new ATOM 217 N PHE A 15 2.894 -8.489 5.186 1.00 1.00 N ATOM 218 CA PHE A 15 3.526 -9.442 4.228 1.00 1.00 C ATOM 219 C PHE A 15 3.785 -8.813 2.851 1.00 1.00 C ATOM 220 O PHE A 15 4.718 -9.194 2.175 1.00 1.00 O ATOM 221 CB PHE A 15 2.604 -10.676 4.032 1.00 1.00 C ATOM 222 CG PHE A 15 1.719 -11.025 5.254 1.00 1.00 C ATOM 223 CD1 PHE A 15 2.024 -10.664 6.560 1.00 1.00 C ATOM 224 CD2 PHE A 15 0.555 -11.735 5.027 1.00 1.00 C ATOM 225 CE1 PHE A 15 1.183 -11.004 7.598 1.00 1.00 C ATOM 226 CE2 PHE A 15 -0.286 -12.077 6.065 1.00 1.00 C ATOM 227 CZ PHE A 15 0.030 -11.710 7.351 1.00 1.00 C ATOM 0 H PHE A 15 1.926 -8.709 5.420 1.00 1.00 H new ATOM 0 HA PHE A 15 4.486 -9.729 4.658 1.00 1.00 H new ATOM 0 HB2 PHE A 15 1.958 -10.497 3.173 1.00 1.00 H new ATOM 0 HB3 PHE A 15 3.223 -11.540 3.791 1.00 1.00 H new ATOM 0 HD1 PHE A 15 2.929 -10.111 6.764 1.00 1.00 H new ATOM 0 HD2 PHE A 15 0.300 -12.027 4.019 1.00 1.00 H new ATOM 0 HE1 PHE A 15 1.431 -10.715 8.609 1.00 1.00 H new ATOM 0 HE2 PHE A 15 -1.191 -12.632 5.868 1.00 1.00 H new ATOM 0 HZ PHE A 15 -0.627 -11.976 8.166 1.00 1.00 H new ATOM 237 N GLN A 16 2.959 -7.869 2.470 1.00 1.00 N ATOM 238 CA GLN A 16 3.137 -7.210 1.124 1.00 1.00 C ATOM 239 C GLN A 16 3.574 -5.748 1.286 1.00 1.00 C ATOM 240 O GLN A 16 4.214 -5.171 0.431 1.00 1.00 O ATOM 241 CB GLN A 16 1.787 -7.348 0.364 1.00 1.00 C ATOM 242 CG GLN A 16 1.252 -8.771 0.579 1.00 1.00 C ATOM 243 CD GLN A 16 0.909 -9.492 -0.709 1.00 1.00 C ATOM 244 OE1 GLN A 16 -0.198 -9.484 -1.207 1.00 1.00 O ATOM 245 NE2 GLN A 16 1.835 -10.149 -1.310 1.00 1.00 N ATOM 0 H GLN A 16 2.174 -7.524 3.022 1.00 1.00 H new ATOM 0 HA GLN A 16 3.928 -7.692 0.550 1.00 1.00 H new ATOM 0 HB2 GLN A 16 1.069 -6.614 0.730 1.00 1.00 H new ATOM 0 HB3 GLN A 16 1.929 -7.153 -0.699 1.00 1.00 H new ATOM 0 HG2 GLN A 16 1.997 -9.352 1.123 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.363 -8.725 1.207 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.777 -10.177 -0.919 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.629 -10.643 -2.178 1.00 1.00 H new ATOM 254 N CYS A 17 3.215 -5.182 2.393 1.00 1.00 N ATOM 255 CA CYS A 17 3.563 -3.748 2.737 1.00 1.00 C ATOM 256 C CYS A 17 5.077 -3.500 2.606 1.00 1.00 C ATOM 257 O CYS A 17 5.581 -2.398 2.493 1.00 1.00 O ATOM 258 CB CYS A 17 3.130 -3.473 4.157 1.00 1.00 C ATOM 259 SG CYS A 17 3.188 -1.777 4.802 1.00 1.00 S ATOM 0 H CYS A 17 2.673 -5.658 3.114 1.00 1.00 H new ATOM 0 HA CYS A 17 3.048 -3.083 2.044 1.00 1.00 H new ATOM 0 HB2 CYS A 17 2.103 -3.825 4.258 1.00 1.00 H new ATOM 0 HB3 CYS A 17 3.745 -4.091 4.811 1.00 1.00 H new ATOM 264 N LYS A 18 5.782 -4.586 2.659 1.00 1.00 N ATOM 265 CA LYS A 18 7.268 -4.500 2.528 1.00 1.00 C ATOM 266 C LYS A 18 7.773 -5.389 1.377 1.00 1.00 C ATOM 267 O LYS A 18 8.964 -5.549 1.194 1.00 1.00 O ATOM 268 CB LYS A 18 7.876 -4.919 3.888 1.00 1.00 C ATOM 269 CG LYS A 18 9.337 -4.424 4.022 1.00 1.00 C ATOM 270 CD LYS A 18 9.346 -2.864 3.900 1.00 1.00 C ATOM 271 CE LYS A 18 10.678 -2.311 4.367 1.00 1.00 C ATOM 272 NZ LYS A 18 10.866 -2.675 5.801 1.00 1.00 N ATOM 0 H LYS A 18 5.405 -5.525 2.786 1.00 1.00 H new ATOM 0 HA LYS A 18 7.575 -3.483 2.282 1.00 1.00 H new ATOM 0 HB2 LYS A 18 7.274 -4.510 4.700 1.00 1.00 H new ATOM 0 HB3 LYS A 18 7.846 -6.004 3.984 1.00 1.00 H new ATOM 0 HG2 LYS A 18 9.755 -4.731 4.981 1.00 1.00 H new ATOM 0 HG3 LYS A 18 9.960 -4.868 3.246 1.00 1.00 H new ATOM 0 HD2 LYS A 18 9.165 -2.572 2.866 1.00 1.00 H new ATOM 0 HD3 LYS A 18 8.538 -2.440 4.497 1.00 1.00 H new ATOM 0 HE2 LYS A 18 11.489 -2.718 3.764 1.00 1.00 H new ATOM 0 HE3 LYS A 18 10.702 -1.228 4.245 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 11.440 -1.947 6.272 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 9.939 -2.739 6.267 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 11.350 -3.593 5.866 1.00 1.00 H new ATOM 286 N HIS A 19 6.855 -5.936 0.626 1.00 1.00 N ATOM 287 CA HIS A 19 7.225 -6.820 -0.518 1.00 1.00 C ATOM 288 C HIS A 19 6.439 -6.585 -1.819 1.00 1.00 C ATOM 289 O HIS A 19 7.004 -6.655 -2.890 1.00 1.00 O ATOM 290 CB HIS A 19 7.053 -8.275 -0.051 1.00 1.00 C ATOM 291 CG HIS A 19 8.086 -8.594 1.019 1.00 1.00 C ATOM 292 ND1 HIS A 19 9.347 -8.614 0.725 1.00 1.00 N ATOM 293 CD2 HIS A 19 7.893 -8.894 2.344 1.00 1.00 C ATOM 294 CE1 HIS A 19 9.870 -8.924 1.877 1.00 1.00 C ATOM 295 NE2 HIS A 19 9.061 -9.107 2.890 1.00 1.00 N ATOM 0 H HIS A 19 5.852 -5.806 0.758 1.00 1.00 H new ATOM 0 HA HIS A 19 8.255 -6.582 -0.783 1.00 1.00 H new ATOM 0 HB2 HIS A 19 6.048 -8.424 0.344 1.00 1.00 H new ATOM 0 HB3 HIS A 19 7.168 -8.954 -0.896 1.00 1.00 H new ATOM 0 HD2 HIS A 19 6.940 -8.945 2.849 1.00 1.00 H new ATOM 0 HE1 HIS A 19 10.939 -9.027 1.993 1.00 1.00 H new ATOM 0 HE2 HIS A 19 9.284 -9.352 3.855 1.00 1.00 H new ATOM 303 N SER A 20 5.166 -6.312 -1.749 1.00 1.00 N ATOM 304 CA SER A 20 4.378 -6.091 -3.009 1.00 1.00 C ATOM 305 C SER A 20 4.147 -4.629 -3.373 1.00 1.00 C ATOM 306 O SER A 20 3.133 -4.043 -3.037 1.00 1.00 O ATOM 307 CB SER A 20 3.032 -6.757 -2.876 1.00 1.00 C ATOM 308 OG SER A 20 3.315 -8.050 -2.354 1.00 1.00 O ATOM 0 H SER A 20 4.634 -6.231 -0.883 1.00 1.00 H new ATOM 0 HA SER A 20 4.982 -6.521 -3.808 1.00 1.00 H new ATOM 0 HB2 SER A 20 2.377 -6.196 -2.209 1.00 1.00 H new ATOM 0 HB3 SER A 20 2.526 -6.822 -3.839 1.00 1.00 H new ATOM 0 HG SER A 20 3.144 -8.726 -3.043 1.00 1.00 H new ATOM 314 N MET A 21 5.080 -4.063 -4.088 1.00 1.00 N ATOM 315 CA MET A 21 4.936 -2.631 -4.495 1.00 1.00 C ATOM 316 C MET A 21 3.650 -2.447 -5.289 1.00 1.00 C ATOM 317 O MET A 21 3.178 -1.346 -5.412 1.00 1.00 O ATOM 318 CB MET A 21 6.176 -2.225 -5.349 1.00 1.00 C ATOM 319 CG MET A 21 6.305 -3.096 -6.632 1.00 1.00 C ATOM 320 SD MET A 21 6.274 -2.236 -8.227 1.00 1.00 S ATOM 321 CE MET A 21 4.719 -1.336 -8.007 1.00 1.00 C ATOM 0 H MET A 21 5.932 -4.524 -4.408 1.00 1.00 H new ATOM 0 HA MET A 21 4.884 -1.993 -3.613 1.00 1.00 H new ATOM 0 HB2 MET A 21 6.096 -1.175 -5.629 1.00 1.00 H new ATOM 0 HB3 MET A 21 7.080 -2.327 -4.748 1.00 1.00 H new ATOM 0 HG2 MET A 21 7.239 -3.655 -6.568 1.00 1.00 H new ATOM 0 HG3 MET A 21 5.496 -3.826 -6.627 1.00 1.00 H new ATOM 0 HE1 MET A 21 4.444 -0.850 -8.943 1.00 1.00 H new ATOM 0 HE2 MET A 21 3.933 -2.033 -7.715 1.00 1.00 H new ATOM 0 HE3 MET A 21 4.842 -0.582 -7.230 1.00 1.00 H new HETATM 331 N DNP A 22 3.058 -3.488 -5.804 1.00 1.00 N HETATM 332 CA DNP A 22 1.799 -3.234 -6.586 1.00 1.00 C HETATM 333 CB DNP A 22 1.147 -4.505 -7.030 1.00 1.00 C HETATM 334 NG DNP A 22 2.188 -5.429 -7.557 1.00 1.00 N HETATM 335 C DNP A 22 0.796 -2.540 -5.703 1.00 1.00 C HETATM 336 O DNP A 22 0.080 -1.693 -6.177 1.00 1.00 O HETATM 0 HG3 DNP A 22 1.754 -6.112 -8.178 1.00 1.00 H new HETATM 0 HG2 DNP A 22 2.886 -4.895 -8.074 1.00 1.00 H new HETATM 0 HG1 DNP A 22 2.638 -5.914 -6.780 1.00 1.00 H new HETATM 0 HB3 DNP A 22 0.620 -4.969 -6.196 1.00 1.00 H new HETATM 0 HB2 DNP A 22 0.404 -4.297 -7.800 1.00 1.00 H new HETATM 0 HA DNP A 22 2.082 -2.637 -7.453 1.00 1.00 H new HETATM 0 H DNP A 22 3.369 -4.445 -5.635 1.00 1.00 H new ATOM 344 N TYR A 23 0.774 -2.898 -4.454 1.00 1.00 N ATOM 345 CA TYR A 23 -0.214 -2.223 -3.575 1.00 1.00 C ATOM 346 C TYR A 23 0.594 -1.136 -2.867 1.00 1.00 C ATOM 347 O TYR A 23 0.240 0.029 -2.836 1.00 1.00 O ATOM 348 CB TYR A 23 -0.797 -3.274 -2.559 1.00 1.00 C ATOM 349 CG TYR A 23 -0.823 -4.702 -3.148 1.00 1.00 C ATOM 350 CD1 TYR A 23 -1.549 -5.005 -4.282 1.00 1.00 C ATOM 351 CD2 TYR A 23 -0.114 -5.717 -2.533 1.00 1.00 C ATOM 352 CE1 TYR A 23 -1.573 -6.289 -4.790 1.00 1.00 C ATOM 353 CE2 TYR A 23 -0.141 -6.994 -3.043 1.00 1.00 C ATOM 354 CZ TYR A 23 -0.868 -7.292 -4.171 1.00 1.00 C ATOM 355 OH TYR A 23 -0.905 -8.582 -4.661 1.00 1.00 O ATOM 0 H TYR A 23 1.371 -3.600 -4.016 1.00 1.00 H new ATOM 0 HA TYR A 23 -1.064 -1.798 -4.109 1.00 1.00 H new ATOM 0 HB2 TYR A 23 -0.197 -3.269 -1.649 1.00 1.00 H new ATOM 0 HB3 TYR A 23 -1.808 -2.981 -2.276 1.00 1.00 H new ATOM 0 HD1 TYR A 23 -2.107 -4.226 -4.780 1.00 1.00 H new ATOM 0 HD2 TYR A 23 0.465 -5.506 -1.646 1.00 1.00 H new ATOM 0 HE1 TYR A 23 -2.149 -6.505 -5.678 1.00 1.00 H new ATOM 0 HE2 TYR A 23 0.418 -7.775 -2.549 1.00 1.00 H new ATOM 0 HH TYR A 23 -0.348 -9.161 -4.100 1.00 1.00 H new ATOM 365 N ARG A 24 1.691 -1.597 -2.334 1.00 1.00 N ATOM 366 CA ARG A 24 2.660 -0.752 -1.581 1.00 1.00 C ATOM 367 C ARG A 24 3.232 0.412 -2.404 1.00 1.00 C ATOM 368 O ARG A 24 4.013 1.197 -1.896 1.00 1.00 O ATOM 369 CB ARG A 24 3.748 -1.704 -1.116 1.00 1.00 C ATOM 370 CG ARG A 24 4.060 -1.529 0.317 1.00 1.00 C ATOM 371 CD ARG A 24 4.696 -0.190 0.664 1.00 1.00 C ATOM 372 NE ARG A 24 5.789 0.129 -0.301 1.00 1.00 N ATOM 373 CZ ARG A 24 7.015 -0.010 0.084 1.00 1.00 C ATOM 374 NH1 ARG A 24 7.390 0.738 1.079 1.00 1.00 N ATOM 375 NH2 ARG A 24 7.765 -0.871 -0.531 1.00 1.00 N ATOM 0 H ARG A 24 1.968 -2.577 -2.394 1.00 1.00 H new ATOM 0 HA ARG A 24 2.162 -0.257 -0.747 1.00 1.00 H new ATOM 0 HB2 ARG A 24 3.432 -2.732 -1.295 1.00 1.00 H new ATOM 0 HB3 ARG A 24 4.650 -1.540 -1.706 1.00 1.00 H new ATOM 0 HG2 ARG A 24 3.141 -1.641 0.893 1.00 1.00 H new ATOM 0 HG3 ARG A 24 4.732 -2.328 0.630 1.00 1.00 H new ATOM 0 HD2 ARG A 24 3.941 0.596 0.642 1.00 1.00 H new ATOM 0 HD3 ARG A 24 5.094 -0.221 1.678 1.00 1.00 H new ATOM 0 HE ARG A 24 5.573 0.450 -1.245 1.00 1.00 H new ATOM 0 HH11 ARG A 24 6.729 1.386 1.507 1.00 1.00 H new ATOM 0 HH12 ARG A 24 8.345 0.677 1.431 1.00 1.00 H new ATOM 0 HH21 ARG A 24 7.384 -1.421 -1.301 1.00 1.00 H new ATOM 0 HH22 ARG A 24 8.736 -0.998 -0.245 1.00 1.00 H new ATOM 389 N LEU A 25 2.880 0.509 -3.654 1.00 1.00 N ATOM 390 CA LEU A 25 3.401 1.636 -4.479 1.00 1.00 C ATOM 391 C LEU A 25 2.563 2.867 -4.239 1.00 1.00 C ATOM 392 O LEU A 25 2.927 3.812 -3.569 1.00 1.00 O ATOM 393 CB LEU A 25 3.306 1.256 -5.935 1.00 1.00 C ATOM 394 CG LEU A 25 3.680 2.411 -6.916 1.00 1.00 C ATOM 395 CD1 LEU A 25 5.170 2.757 -6.765 1.00 1.00 C ATOM 396 CD2 LEU A 25 3.380 2.006 -8.371 1.00 1.00 C ATOM 0 H LEU A 25 2.258 -0.138 -4.139 1.00 1.00 H new ATOM 0 HA LEU A 25 4.437 1.841 -4.208 1.00 1.00 H new ATOM 0 HB2 LEU A 25 3.963 0.407 -6.122 1.00 1.00 H new ATOM 0 HB3 LEU A 25 2.289 0.926 -6.149 1.00 1.00 H new ATOM 0 HG LEU A 25 3.078 3.286 -6.671 1.00 1.00 H new ATOM 0 HD11 LEU A 25 5.428 3.564 -7.451 1.00 1.00 H new ATOM 0 HD12 LEU A 25 5.368 3.075 -5.741 1.00 1.00 H new ATOM 0 HD13 LEU A 25 5.773 1.878 -6.995 1.00 1.00 H new ATOM 0 HD21 LEU A 25 3.648 2.825 -9.039 1.00 1.00 H new ATOM 0 HD22 LEU A 25 3.962 1.121 -8.630 1.00 1.00 H new ATOM 0 HD23 LEU A 25 2.318 1.785 -8.475 1.00 1.00 H new ATOM 408 N SER A 26 1.418 2.812 -4.832 1.00 1.00 N ATOM 409 CA SER A 26 0.476 3.935 -4.704 1.00 1.00 C ATOM 410 C SER A 26 -0.915 3.394 -4.507 1.00 1.00 C ATOM 411 O SER A 26 -1.868 4.083 -4.819 1.00 1.00 O ATOM 412 CB SER A 26 0.625 4.769 -5.982 1.00 1.00 C ATOM 413 OG SER A 26 2.013 5.102 -5.987 1.00 1.00 O ATOM 0 H SER A 26 1.093 2.032 -5.403 1.00 1.00 H new ATOM 0 HA SER A 26 0.680 4.568 -3.840 1.00 1.00 H new ATOM 0 HB2 SER A 26 0.343 4.202 -6.869 1.00 1.00 H new ATOM 0 HB3 SER A 26 -0.004 5.659 -5.959 1.00 1.00 H new ATOM 0 HG SER A 26 2.217 5.643 -6.778 1.00 1.00 H new ATOM 419 N PHE A 27 -1.030 2.179 -4.016 1.00 1.00 N ATOM 420 CA PHE A 27 -2.455 1.706 -3.826 1.00 1.00 C ATOM 421 C PHE A 27 -2.826 1.797 -2.350 1.00 1.00 C ATOM 422 O PHE A 27 -3.923 2.222 -2.039 1.00 1.00 O ATOM 423 CB PHE A 27 -2.687 0.250 -4.219 1.00 1.00 C ATOM 424 CG PHE A 27 -2.370 -0.078 -5.689 1.00 1.00 C ATOM 425 CD1 PHE A 27 -1.754 0.802 -6.565 1.00 1.00 C ATOM 426 CD2 PHE A 27 -2.718 -1.334 -6.145 1.00 1.00 C ATOM 427 CE1 PHE A 27 -1.495 0.422 -7.862 1.00 1.00 C ATOM 428 CE2 PHE A 27 -2.460 -1.712 -7.435 1.00 1.00 C ATOM 429 CZ PHE A 27 -1.850 -0.836 -8.290 1.00 1.00 C ATOM 0 H PHE A 27 -0.279 1.539 -3.757 1.00 1.00 H new ATOM 0 HA PHE A 27 -3.057 2.347 -4.470 1.00 1.00 H new ATOM 0 HB2 PHE A 27 -2.076 -0.387 -3.579 1.00 1.00 H new ATOM 0 HB3 PHE A 27 -3.728 -0.004 -4.021 1.00 1.00 H new ATOM 0 HD1 PHE A 27 -1.476 1.790 -6.228 1.00 1.00 H new ATOM 0 HD2 PHE A 27 -3.201 -2.029 -5.474 1.00 1.00 H new ATOM 0 HE1 PHE A 27 -1.014 1.110 -8.542 1.00 1.00 H new ATOM 0 HE2 PHE A 27 -2.737 -2.698 -7.776 1.00 1.00 H new ATOM 0 HZ PHE A 27 -1.646 -1.134 -9.308 1.00 1.00 H new ATOM 439 N CYS A 28 -1.924 1.405 -1.489 1.00 1.00 N ATOM 440 CA CYS A 28 -2.245 1.470 -0.029 1.00 1.00 C ATOM 441 C CYS A 28 -1.441 2.642 0.572 1.00 1.00 C ATOM 442 O CYS A 28 -0.721 2.513 1.553 1.00 1.00 O ATOM 443 CB CYS A 28 -1.822 0.163 0.616 1.00 1.00 C ATOM 444 SG CYS A 28 -1.552 -1.271 -0.463 1.00 1.00 S ATOM 0 H CYS A 28 -0.997 1.049 -1.724 1.00 1.00 H new ATOM 0 HA CYS A 28 -3.311 1.623 0.140 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -0.899 0.345 1.166 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.582 -0.109 1.349 1.00 1.00 H new ATOM 449 N ARG A 29 -1.617 3.756 -0.086 1.00 1.00 N ATOM 450 CA ARG A 29 -0.959 5.040 0.302 1.00 1.00 C ATOM 451 C ARG A 29 -0.674 5.174 1.799 1.00 1.00 C ATOM 452 O ARG A 29 0.459 5.189 2.238 1.00 1.00 O ATOM 453 CB ARG A 29 -1.858 6.211 -0.087 1.00 1.00 C ATOM 454 CG ARG A 29 -1.520 6.821 -1.447 1.00 1.00 C ATOM 455 CD ARG A 29 -1.806 5.937 -2.638 1.00 1.00 C ATOM 456 NE ARG A 29 -1.552 6.790 -3.852 1.00 1.00 N ATOM 457 CZ ARG A 29 -2.558 7.182 -4.583 1.00 1.00 C ATOM 458 NH1 ARG A 29 -3.295 6.288 -5.167 1.00 1.00 N ATOM 459 NH2 ARG A 29 -2.763 8.463 -4.679 1.00 1.00 N ATOM 0 H ARG A 29 -2.214 3.832 -0.910 1.00 1.00 H new ATOM 0 HA ARG A 29 -0.004 5.045 -0.224 1.00 1.00 H new ATOM 0 HB2 ARG A 29 -2.894 5.874 -0.098 1.00 1.00 H new ATOM 0 HB3 ARG A 29 -1.782 6.985 0.677 1.00 1.00 H new ATOM 0 HG2 ARG A 29 -2.081 7.749 -1.561 1.00 1.00 H new ATOM 0 HG3 ARG A 29 -0.462 7.085 -1.456 1.00 1.00 H new ATOM 0 HD2 ARG A 29 -1.162 5.058 -2.636 1.00 1.00 H new ATOM 0 HD3 ARG A 29 -2.835 5.578 -2.621 1.00 1.00 H new ATOM 0 HE ARG A 29 -0.600 7.059 -4.101 1.00 1.00 H new ATOM 0 HH11 ARG A 29 -3.083 5.297 -5.050 1.00 1.00 H new ATOM 0 HH12 ARG A 29 -4.086 6.576 -5.743 1.00 1.00 H new ATOM 0 HH21 ARG A 29 -2.148 9.116 -4.193 1.00 1.00 H new ATOM 0 HH22 ARG A 29 -3.539 8.815 -5.240 1.00 1.00 H new ATOM 473 N LYS A 30 -1.756 5.247 2.521 1.00 1.00 N ATOM 474 CA LYS A 30 -1.660 5.403 4.007 1.00 1.00 C ATOM 475 C LYS A 30 -1.733 4.048 4.672 1.00 1.00 C ATOM 476 O LYS A 30 -1.068 3.781 5.653 1.00 1.00 O ATOM 477 CB LYS A 30 -2.808 6.288 4.490 1.00 1.00 C ATOM 478 CG LYS A 30 -2.721 7.636 3.737 1.00 1.00 C ATOM 479 CD LYS A 30 -3.464 8.706 4.545 1.00 1.00 C ATOM 480 CE LYS A 30 -3.406 10.047 3.802 1.00 1.00 C ATOM 481 NZ LYS A 30 -3.823 11.146 4.738 1.00 1.00 N ATOM 0 H LYS A 30 -2.705 5.206 2.150 1.00 1.00 H new ATOM 0 HA LYS A 30 -0.709 5.867 4.267 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -3.767 5.806 4.299 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -2.740 6.447 5.566 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.679 7.924 3.599 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.160 7.542 2.744 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -4.501 8.407 4.695 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -3.015 8.807 5.533 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -2.396 10.230 3.434 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.063 10.024 2.933 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -3.786 12.058 4.240 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -4.793 10.971 5.068 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -3.179 11.170 5.554 1.00 1.00 H new ATOM 495 N THR A 31 -2.576 3.240 4.098 1.00 1.00 N ATOM 496 CA THR A 31 -2.805 1.848 4.568 1.00 1.00 C ATOM 497 C THR A 31 -1.463 1.164 4.897 1.00 1.00 C ATOM 498 O THR A 31 -1.398 0.337 5.797 1.00 1.00 O ATOM 499 CB THR A 31 -3.592 1.162 3.432 1.00 1.00 C ATOM 500 OG1 THR A 31 -4.947 1.511 3.692 1.00 1.00 O ATOM 501 CG2 THR A 31 -3.700 -0.300 3.541 1.00 1.00 C ATOM 0 H THR A 31 -3.139 3.500 3.288 1.00 1.00 H new ATOM 0 HA THR A 31 -3.374 1.795 5.496 1.00 1.00 H new ATOM 0 HB THR A 31 -3.107 1.448 2.499 1.00 1.00 H new ATOM 0 HG1 THR A 31 -5.524 1.113 3.008 1.00 1.00 H new ATOM 0 HG21 THR A 31 -4.270 -0.687 2.696 1.00 1.00 H new ATOM 0 HG22 THR A 31 -2.703 -0.740 3.537 1.00 1.00 H new ATOM 0 HG23 THR A 31 -4.207 -0.559 4.470 1.00 1.00 H new ATOM 509 N CYS A 32 -0.435 1.518 4.156 1.00 1.00 N ATOM 510 CA CYS A 32 0.909 0.914 4.407 1.00 1.00 C ATOM 511 C CYS A 32 1.838 2.083 4.713 1.00 1.00 C ATOM 512 O CYS A 32 2.557 2.067 5.695 1.00 1.00 O ATOM 513 CB CYS A 32 1.401 0.149 3.158 1.00 1.00 C ATOM 514 SG CYS A 32 3.090 -0.502 3.236 1.00 1.00 S ATOM 0 H CYS A 32 -0.472 2.195 3.394 1.00 1.00 H new ATOM 0 HA CYS A 32 0.879 0.198 5.228 1.00 1.00 H new ATOM 0 HB2 CYS A 32 0.721 -0.683 2.975 1.00 1.00 H new ATOM 0 HB3 CYS A 32 1.329 0.814 2.298 1.00 1.00 H new ATOM 519 N GLY A 33 1.784 3.059 3.852 1.00 1.00 N ATOM 520 CA GLY A 33 2.642 4.261 4.037 1.00 1.00 C ATOM 521 C GLY A 33 3.584 4.356 2.860 1.00 1.00 C ATOM 522 O GLY A 33 4.787 4.277 3.018 1.00 1.00 O ATOM 0 H GLY A 33 1.183 3.077 3.028 1.00 1.00 H new ATOM 0 HA2 GLY A 33 2.028 5.159 4.106 1.00 1.00 H new ATOM 0 HA3 GLY A 33 3.204 4.187 4.968 1.00 1.00 H new ATOM 526 N THR A 34 3.011 4.511 1.700 1.00 1.00 N ATOM 527 CA THR A 34 3.826 4.624 0.473 1.00 1.00 C ATOM 528 C THR A 34 4.121 6.125 0.182 1.00 1.00 C ATOM 529 O THR A 34 5.269 6.522 0.236 1.00 1.00 O ATOM 530 CB THR A 34 3.008 3.915 -0.633 1.00 1.00 C ATOM 531 OG1 THR A 34 2.054 4.817 -1.168 1.00 1.00 O ATOM 532 CG2 THR A 34 2.063 2.806 -0.133 1.00 1.00 C ATOM 0 H THR A 34 2.003 4.564 1.554 1.00 1.00 H new ATOM 0 HA THR A 34 4.805 4.152 0.551 1.00 1.00 H new ATOM 0 HB THR A 34 3.777 3.535 -1.305 1.00 1.00 H new ATOM 0 HG1 THR A 34 2.058 4.755 -2.146 1.00 1.00 H new ATOM 0 HG21 THR A 34 1.534 2.369 -0.980 1.00 1.00 H new ATOM 0 HG22 THR A 34 2.644 2.033 0.370 1.00 1.00 H new ATOM 0 HG23 THR A 34 1.342 3.230 0.565 1.00 1.00 H new ATOM 540 N CYS A 35 3.109 6.908 -0.119 1.00 1.00 N ATOM 541 CA CYS A 35 3.242 8.354 -0.409 1.00 1.00 C ATOM 542 C CYS A 35 2.385 9.179 0.587 1.00 1.00 C ATOM 543 O CYS A 35 2.812 10.281 0.902 1.00 1.00 O ATOM 544 CB CYS A 35 2.771 8.638 -1.840 1.00 1.00 C ATOM 545 SG CYS A 35 1.095 8.323 -2.465 1.00 1.00 S ATOM 546 OXT CYS A 35 1.344 8.652 0.963 1.00 1.00 O ATOM 0 H CYS A 35 2.148 6.571 -0.175 1.00 1.00 H new ATOM 0 HA CYS A 35 4.289 8.640 -0.304 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.961 9.697 -2.014 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.444 8.082 -2.493 1.00 1.00 H new TER 551 CYS A 35