USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 305 hydrogens (34 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 21 NLE HN2 : A 21 NLE N : A 20 SER C :(H bumps) USER MOD NoAdj-H: A 21 NLE H : A 21 NLE N : A 20 SER C :(H bumps) USER MOD Set 1.1: A 30 LYS NZ :NH3+ -159:sc= -0.325 (180deg=-0.66) USER MOD Set 1.2: A 31 THR OG1 : rot 153:sc= -1.34! USER MOD Set 2.1: A 16 GLN :FLIP amide:sc= -1.34 F(o=-6.5!,f=-0.16) USER MOD Set 2.2: A 20 SER OG : rot 149:sc= 1.19 USER MOD Set 2.3: A 23 TYR OH : rot 180:sc= -0.0159 USER MOD Single : A 0 PFX N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -52:sc= 0.113 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -52:sc= 1.16 USER MOD Single : A 13 THR OG1 : rot -170:sc= 0.262 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -3.27! C(o=-3.3!,f=-7.4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -162:sc= 0.782 USER MOD ----------------------------------------------------------------- HETATM 1 CA PFX A 0 -6.842 17.163 0.080 1.00 0.00 C HETATM 2 N PFX A 0 -6.659 16.052 1.054 1.00 0.00 N HETATM 3 CB PFX A 0 -6.460 18.487 0.748 1.00 0.00 C HETATM 4 CG PFX A 0 -7.189 19.626 0.073 1.00 0.00 C HETATM 5 CD1 PFX A 0 -8.040 20.449 0.815 1.00 0.00 C HETATM 6 CD2 PFX A 0 -7.011 19.861 -1.294 1.00 0.00 C HETATM 7 CE1 PFX A 0 -8.717 21.504 0.191 1.00 0.00 C HETATM 8 CE2 PFX A 0 -7.688 20.916 -1.919 1.00 0.00 C HETATM 9 CZ PFX A 0 -8.544 21.745 -1.179 1.00 0.00 C HETATM 10 PZ PFX A 0 -9.399 23.079 -1.970 1.00 0.00 P HETATM 11 O1P PFX A 0 -8.926 24.380 -1.320 1.00 0.00 O HETATM 12 O2P PFX A 0 -10.899 22.863 -1.754 1.00 0.00 O HETATM 13 O3P PFX A 0 -9.044 23.041 -3.457 1.00 0.00 O HETATM 14 CO PFX A 0 -5.955 16.917 -1.136 1.00 0.00 C HETATM 15 OC PFX A 0 -4.731 16.989 -1.046 1.00 0.00 O HETATM 16 NH PFX A 0 -6.584 16.692 -2.285 1.00 0.00 N HETATM 17 C1 PFX A 0 -7.099 15.369 -2.616 1.00 0.00 C HETATM 18 C2 PFX A 0 -6.329 14.780 -3.800 1.00 0.00 C HETATM 19 O3 PFX A 0 -4.935 14.554 -3.416 1.00 0.00 O HETATM 20 C4 PFX A 0 -4.091 14.273 -4.580 1.00 0.00 C HETATM 21 C5 PFX A 0 -3.455 12.889 -4.424 1.00 0.00 C HETATM 22 O6 PFX A 0 -4.332 12.039 -3.621 1.00 0.00 O HETATM 23 C7 PFX A 0 -4.014 12.147 -2.199 1.00 0.00 C HETATM 24 C PFX A 0 -2.986 11.085 -1.826 1.00 0.00 C HETATM 25 O PFX A 0 -1.820 11.176 -2.212 1.00 0.00 O HETATM 0 HNH PFX A 0 -6.709 17.458 -2.947 1.00 0.00 H new HETATM 0 HE2 PFX A 0 -7.549 21.094 -2.985 1.00 0.00 H new HETATM 0 HE1 PFX A 0 -9.382 22.141 0.774 1.00 0.00 H new HETATM 0 HD2 PFX A 0 -6.345 19.222 -1.874 1.00 0.00 H new HETATM 0 HD1 PFX A 0 -8.177 20.270 1.881 1.00 0.00 H new HETATM 0 HA PFX A 0 -7.883 17.210 -0.240 1.00 0.00 H new HETATM 0 H3N PFX A 0 -6.912 15.168 0.613 1.00 0.00 H new HETATM 0 H2N PFX A 0 -5.684 16.016 1.351 1.00 0.00 H new HETATM 0 H2B PFX A 0 -6.713 18.457 1.808 1.00 0.00 H new HETATM 0 H27 PFX A 0 -3.623 13.140 -1.977 1.00 0.00 H new HETATM 0 H25 PFX A 0 -3.292 12.439 -5.403 1.00 0.00 H new HETATM 0 H24 PFX A 0 -4.686 14.311 -5.492 1.00 0.00 H new HETATM 0 H22 PFX A 0 -6.787 13.842 -4.114 1.00 0.00 H new HETATM 0 H21 PFX A 0 -7.010 14.710 -1.752 1.00 0.00 H new HETATM 0 H1N PFX A 0 -7.255 16.210 1.866 1.00 0.00 H new HETATM 0 H1B PFX A 0 -5.383 18.642 0.682 1.00 0.00 H new HETATM 0 H17 PFX A 0 -4.917 12.019 -1.603 1.00 0.00 H new HETATM 0 H15 PFX A 0 -2.479 12.977 -3.947 1.00 0.00 H new HETATM 0 H14 PFX A 0 -3.316 15.033 -4.673 1.00 0.00 H new HETATM 0 H12 PFX A 0 -6.377 15.459 -4.652 1.00 0.00 H new HETATM 0 H11 PFX A 0 -8.159 15.435 -2.860 1.00 0.00 H new ATOM 47 N ARG A 1 -3.623 9.921 -1.721 1.00 0.00 N ATOM 48 CA ARG A 1 -2.958 8.668 -2.065 1.00 0.00 C ATOM 49 C ARG A 1 -3.988 7.585 -2.378 1.00 0.00 C ATOM 50 O ARG A 1 -5.040 7.864 -2.956 1.00 0.00 O ATOM 51 CB ARG A 1 -2.063 8.219 -0.899 1.00 0.00 C ATOM 52 CG ARG A 1 -0.697 7.734 -1.413 1.00 0.00 C ATOM 53 CD ARG A 1 -0.747 6.225 -1.662 1.00 0.00 C ATOM 54 NE ARG A 1 0.602 5.705 -1.849 1.00 0.00 N ATOM 55 CZ ARG A 1 0.819 4.581 -2.524 1.00 0.00 C ATOM 56 NH1 ARG A 1 -0.187 3.918 -3.025 1.00 0.00 N ATOM 57 NH2 ARG A 1 2.037 4.140 -2.682 1.00 0.00 N ATOM 0 H ARG A 1 -4.587 9.820 -1.404 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.343 8.828 -2.951 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.922 9.046 -0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.554 7.418 -0.346 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.438 8.256 -2.334 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.080 7.967 -0.685 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.225 5.725 -0.820 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.352 6.013 -2.543 1.00 0.00 H new ATOM 0 HE ARG A 1 1.394 6.213 -1.455 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.139 4.263 -2.898 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -0.022 3.055 -3.543 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.822 4.658 -2.287 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.204 3.277 -3.200 1.00 0.00 H new ATOM 71 N SER A 2 -3.679 6.349 -1.998 1.00 0.00 N ATOM 72 CA SER A 2 -4.580 5.236 -2.245 1.00 0.00 C ATOM 73 C SER A 2 -4.270 4.088 -1.294 1.00 0.00 C ATOM 74 O SER A 2 -3.652 3.095 -1.681 1.00 0.00 O ATOM 75 CB SER A 2 -4.434 4.761 -3.691 1.00 0.00 C ATOM 76 OG SER A 2 -3.085 4.926 -4.104 1.00 0.00 O ATOM 0 H SER A 2 -2.814 6.097 -1.520 1.00 0.00 H new ATOM 0 HA SER A 2 -5.604 5.569 -2.077 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.726 3.714 -3.774 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.098 5.330 -4.342 1.00 0.00 H new ATOM 0 HG SER A 2 -2.987 4.621 -5.030 1.00 0.00 H new ATOM 82 N CYS A 3 -4.706 4.229 -0.047 1.00 0.00 N ATOM 83 CA CYS A 3 -4.472 3.198 0.954 1.00 0.00 C ATOM 84 C CYS A 3 -5.467 2.063 0.768 1.00 0.00 C ATOM 85 O CYS A 3 -6.337 1.836 1.609 1.00 0.00 O ATOM 86 CB CYS A 3 -4.628 3.788 2.355 1.00 0.00 C ATOM 87 SG CYS A 3 -3.828 2.704 3.563 1.00 0.00 S ATOM 0 H CYS A 3 -5.220 5.042 0.292 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.459 2.814 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.183 4.782 2.393 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.685 3.902 2.597 1.00 0.00 H new ATOM 92 N ILE A 4 -5.338 1.363 -0.351 1.00 0.00 N ATOM 93 CA ILE A 4 -6.238 0.260 -0.656 1.00 0.00 C ATOM 94 C ILE A 4 -5.526 -0.817 -1.472 1.00 0.00 C ATOM 95 O ILE A 4 -4.780 -0.512 -2.403 1.00 0.00 O ATOM 96 CB ILE A 4 -7.438 0.790 -1.444 1.00 0.00 C ATOM 97 CG1 ILE A 4 -7.259 2.295 -1.683 1.00 0.00 C ATOM 98 CG2 ILE A 4 -8.725 0.548 -0.651 1.00 0.00 C ATOM 99 CD1 ILE A 4 -8.347 2.789 -2.639 1.00 0.00 C ATOM 0 H ILE A 4 -4.624 1.538 -1.058 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.573 -0.185 0.281 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.504 0.271 -2.400 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.317 2.834 -0.738 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.273 2.493 -2.103 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.577 0.927 -1.216 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.850 -0.521 -0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -8.665 1.066 0.306 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -8.222 3.858 -2.811 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.267 2.257 -3.587 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.328 2.604 -2.201 1.00 0.00 H new ATOM 111 N ASP A 5 -5.766 -2.076 -1.118 1.00 0.00 N ATOM 112 CA ASP A 5 -5.148 -3.193 -1.825 1.00 0.00 C ATOM 113 C ASP A 5 -6.145 -3.851 -2.772 1.00 0.00 C ATOM 114 O ASP A 5 -7.326 -3.504 -2.796 1.00 0.00 O ATOM 115 CB ASP A 5 -4.639 -4.236 -0.830 1.00 0.00 C ATOM 116 CG ASP A 5 -3.926 -3.553 0.331 1.00 0.00 C ATOM 117 OD1 ASP A 5 -3.699 -2.359 0.239 1.00 0.00 O ATOM 118 OD2 ASP A 5 -3.617 -4.235 1.294 1.00 0.00 O ATOM 0 H ASP A 5 -6.380 -2.347 -0.350 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.311 -2.801 -2.403 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.473 -4.829 -0.455 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.958 -4.924 -1.330 1.00 0.00 H new ATOM 123 N THR A 6 -5.651 -4.810 -3.544 1.00 0.00 N ATOM 124 CA THR A 6 -6.481 -5.541 -4.493 1.00 0.00 C ATOM 125 C THR A 6 -5.946 -6.958 -4.626 1.00 0.00 C ATOM 126 O THR A 6 -6.201 -7.650 -5.612 1.00 0.00 O ATOM 127 CB THR A 6 -6.448 -4.847 -5.856 1.00 0.00 C ATOM 128 OG1 THR A 6 -7.558 -5.278 -6.632 1.00 0.00 O ATOM 129 CG2 THR A 6 -5.147 -5.204 -6.580 1.00 0.00 C ATOM 0 H THR A 6 -4.674 -5.101 -3.531 1.00 0.00 H new ATOM 0 HA THR A 6 -7.510 -5.566 -4.136 1.00 0.00 H new ATOM 0 HB THR A 6 -6.499 -3.767 -5.716 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.585 -6.257 -6.649 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.124 -4.710 -7.551 1.00 0.00 H new ATOM 0 HG22 THR A 6 -4.296 -4.874 -5.984 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.094 -6.284 -6.721 1.00 0.00 H new ATOM 137 N ILE A 7 -5.180 -7.363 -3.623 1.00 0.00 N ATOM 138 CA ILE A 7 -4.565 -8.682 -3.604 1.00 0.00 C ATOM 139 C ILE A 7 -5.213 -9.567 -2.542 1.00 0.00 C ATOM 140 O ILE A 7 -5.270 -9.191 -1.370 1.00 0.00 O ATOM 141 CB ILE A 7 -3.085 -8.505 -3.281 1.00 0.00 C ATOM 142 CG1 ILE A 7 -2.278 -9.728 -3.736 1.00 0.00 C ATOM 143 CG2 ILE A 7 -2.920 -8.314 -1.771 1.00 0.00 C ATOM 144 CD1 ILE A 7 -1.054 -9.909 -2.830 1.00 0.00 C ATOM 0 H ILE A 7 -4.969 -6.791 -2.805 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.699 -9.162 -4.574 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.711 -7.629 -3.812 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.903 -10.621 -3.702 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.960 -9.601 -4.771 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.864 -8.187 -1.534 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.472 -7.429 -1.454 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.306 -9.190 -1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.484 -10.779 -3.157 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.425 -9.021 -2.887 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.382 -10.056 -1.801 1.00 0.00 H new ATOM 156 N PRO A 8 -5.692 -10.730 -2.911 1.00 0.00 N ATOM 157 CA PRO A 8 -6.327 -11.665 -1.948 1.00 0.00 C ATOM 158 C PRO A 8 -5.632 -11.639 -0.590 1.00 0.00 C ATOM 159 O PRO A 8 -4.757 -12.460 -0.313 1.00 0.00 O ATOM 160 CB PRO A 8 -6.165 -13.017 -2.636 1.00 0.00 C ATOM 161 CG PRO A 8 -6.230 -12.710 -4.097 1.00 0.00 C ATOM 162 CD PRO A 8 -5.688 -11.288 -4.276 1.00 0.00 C ATOM 0 HA PRO A 8 -7.365 -11.414 -1.728 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.217 -13.485 -2.372 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.954 -13.708 -2.341 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.637 -13.424 -4.669 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.255 -12.782 -4.462 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.685 -11.294 -4.702 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.316 -10.703 -4.948 1.00 0.00 H new ATOM 170 N LYS A 9 -6.026 -10.679 0.241 1.00 0.00 N ATOM 171 CA LYS A 9 -5.446 -10.519 1.574 1.00 0.00 C ATOM 172 C LYS A 9 -4.739 -11.792 2.037 1.00 0.00 C ATOM 173 O LYS A 9 -3.645 -11.734 2.598 1.00 0.00 O ATOM 174 CB LYS A 9 -6.544 -10.152 2.580 1.00 0.00 C ATOM 175 CG LYS A 9 -7.864 -9.912 1.839 1.00 0.00 C ATOM 176 CD LYS A 9 -8.995 -9.735 2.856 1.00 0.00 C ATOM 177 CE LYS A 9 -10.228 -9.156 2.157 1.00 0.00 C ATOM 178 NZ LYS A 9 -10.671 -7.922 2.869 1.00 0.00 N ATOM 0 H LYS A 9 -6.749 -9.996 0.015 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.707 -9.719 1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.665 -10.953 3.309 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.259 -9.258 3.134 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.784 -9.026 1.210 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.081 -10.752 1.180 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.240 -10.694 3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.675 -9.072 3.659 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.995 -8.925 1.118 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.032 -9.891 2.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.509 -7.529 2.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.909 -8.156 3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.904 -7.220 2.856 1.00 0.00 H new ATOM 192 N SER A 10 -5.370 -12.937 1.805 1.00 0.00 N ATOM 193 CA SER A 10 -4.789 -14.214 2.210 1.00 0.00 C ATOM 194 C SER A 10 -3.529 -14.515 1.405 1.00 0.00 C ATOM 195 O SER A 10 -3.175 -15.676 1.196 1.00 0.00 O ATOM 196 CB SER A 10 -5.807 -15.337 2.013 1.00 0.00 C ATOM 197 OG SER A 10 -5.238 -16.567 2.441 1.00 0.00 O ATOM 0 H SER A 10 -6.276 -13.009 1.343 1.00 0.00 H new ATOM 0 HA SER A 10 -4.521 -14.149 3.264 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.713 -15.125 2.580 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.095 -15.402 0.964 1.00 0.00 H new ATOM 0 HG SER A 10 -4.369 -16.694 2.006 1.00 0.00 H new ATOM 203 N ARG A 11 -2.856 -13.461 0.958 1.00 0.00 N ATOM 204 CA ARG A 11 -1.635 -13.624 0.180 1.00 0.00 C ATOM 205 C ARG A 11 -0.503 -12.790 0.778 1.00 0.00 C ATOM 206 O ARG A 11 0.673 -13.106 0.594 1.00 0.00 O ATOM 207 CB ARG A 11 -1.876 -13.199 -1.269 1.00 0.00 C ATOM 208 CG ARG A 11 -2.328 -14.411 -2.090 1.00 0.00 C ATOM 209 CD ARG A 11 -1.127 -15.306 -2.396 1.00 0.00 C ATOM 210 NE ARG A 11 -1.359 -16.055 -3.626 1.00 0.00 N ATOM 211 CZ ARG A 11 -0.374 -16.721 -4.217 1.00 0.00 C ATOM 212 NH1 ARG A 11 0.822 -16.720 -3.694 1.00 0.00 N ATOM 213 NH2 ARG A 11 -0.603 -17.377 -5.324 1.00 0.00 N ATOM 0 H ARG A 11 -3.132 -12.493 1.119 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.349 -14.675 0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.634 -12.417 -1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.963 -12.780 -1.693 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.082 -14.974 -1.540 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.792 -14.080 -3.019 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.227 -14.699 -2.495 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.957 -15.995 -1.568 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.292 -16.067 -4.038 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.001 -16.207 -2.830 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.578 -17.232 -4.149 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.537 -17.377 -5.733 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.153 -17.889 -5.779 1.00 0.00 H new ATOM 227 N CYS A 12 -0.863 -11.728 1.494 1.00 0.00 N ATOM 228 CA CYS A 12 0.140 -10.865 2.113 1.00 0.00 C ATOM 229 C CYS A 12 0.791 -11.573 3.296 1.00 0.00 C ATOM 230 O CYS A 12 0.351 -11.433 4.436 1.00 0.00 O ATOM 231 CB CYS A 12 -0.507 -9.560 2.586 1.00 0.00 C ATOM 232 SG CYS A 12 0.761 -8.278 2.761 1.00 0.00 S ATOM 0 H CYS A 12 -1.829 -11.446 1.659 1.00 0.00 H new ATOM 0 HA CYS A 12 0.905 -10.637 1.371 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.266 -9.239 1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.012 -9.718 3.539 1.00 0.00 H new ATOM 237 N THR A 13 1.841 -12.339 3.013 1.00 0.00 N ATOM 238 CA THR A 13 2.548 -13.071 4.059 1.00 0.00 C ATOM 239 C THR A 13 3.827 -12.344 4.456 1.00 0.00 C ATOM 240 O THR A 13 4.287 -11.444 3.752 1.00 0.00 O ATOM 241 CB THR A 13 2.896 -14.477 3.565 1.00 0.00 C ATOM 242 OG1 THR A 13 3.968 -14.400 2.637 1.00 0.00 O ATOM 243 CG2 THR A 13 1.677 -15.100 2.884 1.00 0.00 C ATOM 0 H THR A 13 2.219 -12.468 2.075 1.00 0.00 H new ATOM 0 HA THR A 13 1.897 -13.138 4.930 1.00 0.00 H new ATOM 0 HB THR A 13 3.191 -15.095 4.413 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.088 -15.270 2.203 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.928 -16.101 2.533 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.854 -15.161 3.596 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.379 -14.483 2.036 1.00 0.00 H new ATOM 251 N ALA A 14 4.401 -12.745 5.586 1.00 0.00 N ATOM 252 CA ALA A 14 5.632 -12.128 6.064 1.00 0.00 C ATOM 253 C ALA A 14 6.759 -12.370 5.070 1.00 0.00 C ATOM 254 O ALA A 14 7.887 -11.920 5.266 1.00 0.00 O ATOM 255 CB ALA A 14 6.014 -12.700 7.429 1.00 0.00 C ATOM 0 H ALA A 14 4.037 -13.488 6.183 1.00 0.00 H new ATOM 0 HA ALA A 14 5.468 -11.055 6.163 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.935 -12.231 7.775 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.215 -12.501 8.143 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.165 -13.776 7.343 1.00 0.00 H new ATOM 261 N PHE A 15 6.441 -13.090 3.997 1.00 0.00 N ATOM 262 CA PHE A 15 7.426 -13.390 2.966 1.00 0.00 C ATOM 263 C PHE A 15 7.227 -12.470 1.764 1.00 0.00 C ATOM 264 O PHE A 15 8.181 -11.900 1.244 1.00 0.00 O ATOM 265 CB PHE A 15 7.292 -14.860 2.539 1.00 0.00 C ATOM 266 CG PHE A 15 7.545 -15.000 1.056 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.720 -14.490 0.493 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.598 -15.640 0.244 1.00 0.00 C ATOM 269 CE1 PHE A 15 8.950 -14.620 -0.882 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.827 -15.760 -1.131 1.00 0.00 C ATOM 271 CZ PHE A 15 8.002 -15.250 -1.694 1.00 0.00 C ATOM 0 H PHE A 15 5.513 -13.474 3.821 1.00 0.00 H new ATOM 0 HA PHE A 15 8.426 -13.224 3.366 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.001 -15.473 3.095 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.294 -15.227 2.781 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.449 -13.996 1.119 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.694 -16.039 0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.860 -14.233 -1.316 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.096 -16.247 -1.759 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.177 -15.343 -2.756 1.00 0.00 H new ATOM 281 N GLN A 16 5.978 -12.340 1.328 1.00 0.00 N ATOM 282 CA GLN A 16 5.664 -11.490 0.186 1.00 0.00 C ATOM 283 C GLN A 16 5.861 -10.030 0.544 1.00 0.00 C ATOM 284 O GLN A 16 6.245 -9.219 -0.299 1.00 0.00 O ATOM 285 CB GLN A 16 4.215 -11.720 -0.246 1.00 0.00 C ATOM 286 CG GLN A 16 4.167 -12.760 -1.361 1.00 0.00 C ATOM 287 CD GLN A 16 4.738 -12.180 -2.650 1.00 0.00 C ATOM 288 OE1 GLN A 16 5.288 -11.004 -2.635 1.00 0.00 O flip ATOM 289 NE2 GLN A 16 4.684 -12.830 -3.699 1.00 0.00 N flip ATOM 0 H GLN A 16 5.173 -12.808 1.744 1.00 0.00 H new ATOM 0 HA GLN A 16 6.334 -11.746 -0.635 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.622 -12.057 0.604 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.776 -10.784 -0.590 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.735 -13.643 -1.069 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.138 -13.082 -1.523 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.251 -13.753 -3.705 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.073 -12.443 -4.559 1.00 0.00 H new ATOM 298 N CYS A 17 5.585 -9.694 1.799 1.00 0.00 N ATOM 299 CA CYS A 17 5.724 -8.318 2.263 1.00 0.00 C ATOM 300 C CYS A 17 7.171 -8.017 2.647 1.00 0.00 C ATOM 301 O CYS A 17 7.457 -6.996 3.272 1.00 0.00 O ATOM 302 CB CYS A 17 4.812 -8.082 3.469 1.00 0.00 C ATOM 303 SG CYS A 17 5.171 -6.461 4.190 1.00 0.00 S ATOM 0 H CYS A 17 5.265 -10.351 2.510 1.00 0.00 H new ATOM 0 HA CYS A 17 5.435 -7.651 1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.767 -8.132 3.163 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.965 -8.864 4.212 1.00 0.00 H new ATOM 308 N LYS A 18 8.081 -8.909 2.268 1.00 0.00 N ATOM 309 CA LYS A 18 9.493 -8.721 2.584 1.00 0.00 C ATOM 310 C LYS A 18 10.337 -8.805 1.321 1.00 0.00 C ATOM 311 O LYS A 18 11.280 -8.035 1.134 1.00 0.00 O ATOM 312 CB LYS A 18 9.950 -9.805 3.563 1.00 0.00 C ATOM 313 CG LYS A 18 10.309 -9.168 4.902 1.00 0.00 C ATOM 314 CD LYS A 18 11.630 -8.406 4.774 1.00 0.00 C ATOM 315 CE LYS A 18 11.721 -7.349 5.879 1.00 0.00 C ATOM 316 NZ LYS A 18 13.028 -7.474 6.581 1.00 0.00 N ATOM 0 H LYS A 18 7.870 -9.760 1.747 1.00 0.00 H new ATOM 0 HA LYS A 18 9.619 -7.736 3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.159 -10.542 3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.812 -10.335 3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.516 -8.490 5.217 1.00 0.00 H new ATOM 0 HG3 LYS A 18 10.395 -9.937 5.670 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.469 -9.098 4.848 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.694 -7.930 3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.620 -6.351 5.452 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.902 -7.477 6.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.089 -6.756 7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.107 -8.422 7.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.802 -7.331 5.901 1.00 0.00 H new ATOM 330 N HIS A 19 9.997 -9.759 0.470 1.00 0.00 N ATOM 331 CA HIS A 19 10.728 -9.968 -0.760 1.00 0.00 C ATOM 332 C HIS A 19 10.198 -9.064 -1.870 1.00 0.00 C ATOM 333 O HIS A 19 10.908 -8.764 -2.830 1.00 0.00 O ATOM 334 CB HIS A 19 10.595 -11.430 -1.170 1.00 0.00 C ATOM 335 CG HIS A 19 11.189 -12.302 -0.100 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.883 -12.132 1.230 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.068 -13.355 -0.160 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.567 -13.057 1.920 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.306 -13.830 1.120 1.00 0.00 N ATOM 0 H HIS A 19 9.217 -10.400 0.613 1.00 0.00 H new ATOM 0 HA HIS A 19 11.777 -9.720 -0.598 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.546 -11.683 -1.321 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.104 -11.601 -2.119 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.506 -13.752 -1.064 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.525 -13.164 2.994 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.914 -14.603 1.392 1.00 0.00 H new ATOM 348 N SER A 20 8.950 -8.630 -1.730 1.00 0.00 N ATOM 349 CA SER A 20 8.339 -7.758 -2.730 1.00 0.00 C ATOM 350 C SER A 20 8.053 -6.385 -2.130 1.00 0.00 C ATOM 351 O SER A 20 7.495 -6.275 -1.040 1.00 0.00 O ATOM 352 CB SER A 20 7.042 -8.378 -3.240 1.00 0.00 C ATOM 353 OG SER A 20 7.307 -9.692 -3.720 1.00 0.00 O ATOM 0 H SER A 20 8.346 -8.864 -0.942 1.00 0.00 H new ATOM 0 HA SER A 20 9.033 -7.642 -3.563 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.303 -8.413 -2.440 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.621 -7.765 -4.037 1.00 0.00 H new ATOM 0 HG SER A 20 6.518 -10.256 -3.581 1.00 0.00 H new HETATM 359 N NLE A 21 8.447 -5.341 -2.850 1.00 0.00 N HETATM 360 CA NLE A 21 8.241 -3.974 -2.380 1.00 0.00 C HETATM 361 C NLE A 21 6.858 -3.466 -2.770 1.00 0.00 C HETATM 362 O NLE A 21 6.244 -2.684 -2.050 1.00 0.00 O HETATM 363 CB NLE A 21 9.324 -3.067 -2.980 1.00 0.00 C HETATM 364 CG NLE A 21 8.798 -1.638 -3.130 1.00 0.00 C HETATM 365 CD NLE A 21 9.947 -0.724 -3.560 1.00 0.00 C HETATM 366 CE NLE A 21 9.434 0.708 -3.720 1.00 0.00 C HETATM 0 HG3 NLE A 21 7.997 -1.608 -3.869 1.00 0.00 H new HETATM 0 HG2 NLE A 21 8.375 -1.292 -2.187 1.00 0.00 H new HETATM 0 HE3 NLE A 21 8.651 0.731 -4.478 1.00 0.00 H new HETATM 0 HE2 NLE A 21 9.030 1.058 -2.770 1.00 0.00 H new HETATM 0 HE1 NLE A 21 10.255 1.356 -4.026 1.00 0.00 H new HETATM 0 HD3 NLE A 21 10.745 -0.754 -2.818 1.00 0.00 H new HETATM 0 HD2 NLE A 21 10.372 -1.076 -4.500 1.00 0.00 H new HETATM 0 HB3 NLE A 21 10.207 -3.071 -2.341 1.00 0.00 H new HETATM 0 HB2 NLE A 21 9.633 -3.452 -3.952 1.00 0.00 H new HETATM 0 HA NLE A 21 8.309 -3.961 -1.292 1.00 0.00 H new ATOM 378 N LYS A 22 6.368 -3.920 -3.920 1.00 0.00 N ATOM 379 CA LYS A 22 5.050 -3.511 -4.390 1.00 0.00 C ATOM 380 C LYS A 22 3.987 -3.857 -3.350 1.00 0.00 C ATOM 381 O LYS A 22 2.872 -3.344 -3.400 1.00 0.00 O ATOM 382 CB LYS A 22 4.736 -4.224 -5.700 1.00 0.00 C ATOM 383 CG LYS A 22 4.893 -5.728 -5.490 1.00 0.00 C ATOM 384 CD LYS A 22 5.166 -6.407 -6.820 1.00 0.00 C ATOM 385 CE LYS A 22 6.633 -6.206 -7.210 1.00 0.00 C ATOM 386 NZ LYS A 22 6.706 -5.558 -8.550 1.00 0.00 N ATOM 0 H LYS A 22 6.859 -4.566 -4.538 1.00 0.00 H new ATOM 0 HA LYS A 22 5.048 -2.433 -4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.721 -3.992 -6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.407 -3.881 -6.487 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.711 -5.924 -4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.989 -6.138 -5.041 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.941 -7.471 -6.749 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.515 -5.994 -7.591 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.137 -5.587 -6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.150 -7.165 -7.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.702 -5.421 -8.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.240 -6.164 -9.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.227 -4.636 -8.516 1.00 0.00 H new ATOM 400 N TYR A 23 4.335 -4.737 -2.420 1.00 0.00 N ATOM 401 CA TYR A 23 3.386 -5.143 -1.390 1.00 0.00 C ATOM 402 C TYR A 23 3.237 -4.065 -0.320 1.00 0.00 C ATOM 403 O TYR A 23 2.130 -3.604 -0.040 1.00 0.00 O ATOM 404 CB TYR A 23 3.841 -6.452 -0.740 1.00 0.00 C ATOM 405 CG TYR A 23 3.452 -7.619 -1.620 1.00 0.00 C ATOM 406 CD1 TYR A 23 4.027 -7.759 -2.880 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.514 -8.555 -1.170 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.669 -8.837 -3.700 1.00 0.00 C ATOM 409 CE2 TYR A 23 2.153 -9.633 -1.980 1.00 0.00 C ATOM 410 CZ TYR A 23 2.730 -9.774 -3.250 1.00 0.00 C ATOM 411 OH TYR A 23 2.375 -10.836 -4.060 1.00 0.00 O ATOM 0 H TYR A 23 5.253 -5.178 -2.357 1.00 0.00 H new ATOM 0 HA TYR A 23 2.417 -5.291 -1.868 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.921 -6.440 -0.592 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.385 -6.558 0.244 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.750 -7.035 -3.226 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.068 -8.443 -0.193 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.116 -8.945 -4.677 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.431 -10.356 -1.630 1.00 0.00 H new ATOM 0 HH TYR A 23 1.714 -11.393 -3.598 1.00 0.00 H new ATOM 421 N ARG A 24 4.352 -3.686 0.280 1.00 0.00 N ATOM 422 CA ARG A 24 4.334 -2.684 1.350 1.00 0.00 C ATOM 423 C ARG A 24 3.751 -1.345 0.890 1.00 0.00 C ATOM 424 O ARG A 24 3.543 -0.454 1.720 1.00 0.00 O ATOM 425 CB ARG A 24 5.751 -2.456 1.880 1.00 0.00 C ATOM 426 CG ARG A 24 6.353 -3.790 2.330 1.00 0.00 C ATOM 427 CD ARG A 24 6.770 -4.609 1.100 1.00 0.00 C ATOM 428 NE ARG A 24 8.098 -5.167 1.310 1.00 0.00 N ATOM 429 CZ ARG A 24 9.179 -4.423 1.120 1.00 0.00 C ATOM 430 NH1 ARG A 24 9.054 -3.174 0.760 1.00 0.00 N ATOM 431 NH2 ARG A 24 10.360 -4.938 1.290 1.00 0.00 N ATOM 0 H ARG A 24 5.278 -4.049 0.052 1.00 0.00 H new ATOM 0 HA ARG A 24 3.691 -3.076 2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.372 -2.009 1.104 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.729 -1.755 2.715 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.217 -3.613 2.971 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.626 -4.347 2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.052 -5.410 0.924 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.767 -3.977 0.212 1.00 0.00 H new ATOM 0 HE ARG A 24 8.198 -6.138 1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.126 -2.772 0.625 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.884 -2.600 0.613 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.455 -5.914 1.570 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.192 -4.366 1.144 1.00 0.00 H new ATOM 445 N LEU A 25 3.498 -1.179 -0.400 1.00 0.00 N ATOM 446 CA LEU A 25 2.955 0.096 -0.870 1.00 0.00 C ATOM 447 C LEU A 25 2.095 -0.060 -2.120 1.00 0.00 C ATOM 448 O LEU A 25 2.044 0.845 -2.960 1.00 0.00 O ATOM 449 CB LEU A 25 4.097 1.075 -1.150 1.00 0.00 C ATOM 450 CG LEU A 25 5.180 0.389 -1.990 1.00 0.00 C ATOM 451 CD1 LEU A 25 4.985 0.737 -3.460 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.556 0.874 -1.530 1.00 0.00 C ATOM 0 H LEU A 25 3.652 -1.882 -1.122 1.00 0.00 H new ATOM 0 HA LEU A 25 2.312 0.483 -0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.716 1.950 -1.677 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.523 1.428 -0.211 1.00 0.00 H new ATOM 0 HG LEU A 25 5.109 -0.691 -1.863 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.756 0.248 -4.055 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.003 0.396 -3.788 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.056 1.817 -3.591 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.330 0.389 -2.124 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.623 1.954 -1.659 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.697 0.625 -0.478 1.00 0.00 H new ATOM 464 N SER A 26 1.408 -1.188 -2.250 1.00 0.00 N ATOM 465 CA SER A 26 0.546 -1.403 -3.410 1.00 0.00 C ATOM 466 C SER A 26 -0.468 -2.513 -3.150 1.00 0.00 C ATOM 467 O SER A 26 -1.675 -2.304 -3.260 1.00 0.00 O ATOM 468 CB SER A 26 1.384 -1.753 -4.640 1.00 0.00 C ATOM 469 OG SER A 26 0.895 -1.027 -5.760 1.00 0.00 O ATOM 0 H SER A 26 1.428 -1.957 -1.580 1.00 0.00 H new ATOM 0 HA SER A 26 0.003 -0.476 -3.593 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.432 -1.509 -4.463 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.335 -2.824 -4.836 1.00 0.00 H new ATOM 0 HG SER A 26 1.430 -1.247 -6.551 1.00 0.00 H new ATOM 475 N PHE A 27 0.033 -3.699 -2.810 1.00 0.00 N ATOM 476 CA PHE A 27 -0.832 -4.846 -2.560 1.00 0.00 C ATOM 477 C PHE A 27 -1.109 -5.042 -1.070 1.00 0.00 C ATOM 478 O PHE A 27 -2.028 -5.770 -0.700 1.00 0.00 O ATOM 479 CB PHE A 27 -0.175 -6.103 -3.130 1.00 0.00 C ATOM 480 CG PHE A 27 0.357 -5.843 -4.520 1.00 0.00 C ATOM 481 CD1 PHE A 27 -0.183 -4.823 -5.320 1.00 0.00 C ATOM 482 CD2 PHE A 27 1.400 -6.635 -5.010 1.00 0.00 C ATOM 483 CE1 PHE A 27 0.322 -4.605 -6.610 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.904 -6.415 -6.300 1.00 0.00 C ATOM 485 CZ PHE A 27 1.365 -5.400 -7.100 1.00 0.00 C ATOM 0 H PHE A 27 1.029 -3.889 -2.702 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.788 -4.660 -3.049 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.638 -6.422 -2.478 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -0.899 -6.917 -3.159 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -0.986 -4.207 -4.942 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.818 -7.417 -4.394 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.095 -3.822 -7.227 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.709 -7.029 -6.677 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.753 -5.231 -8.093 1.00 0.00 H new ATOM 495 N CYS A 28 -0.319 -4.403 -0.220 1.00 0.00 N ATOM 496 CA CYS A 28 -0.521 -4.542 1.210 1.00 0.00 C ATOM 497 C CYS A 28 -0.558 -3.177 1.900 1.00 0.00 C ATOM 498 O CYS A 28 0.235 -2.902 2.800 1.00 0.00 O ATOM 499 CB CYS A 28 0.593 -5.398 1.820 1.00 0.00 C ATOM 500 SG CYS A 28 0.477 -7.079 1.150 1.00 0.00 S ATOM 0 H CYS A 28 0.454 -3.794 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.482 -5.032 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.568 -4.967 1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.501 -5.418 2.906 1.00 0.00 H new ATOM 505 N ARG A 29 -1.491 -2.329 1.470 1.00 0.00 N ATOM 506 CA ARG A 29 -1.630 -0.996 2.050 1.00 0.00 C ATOM 507 C ARG A 29 -2.341 -1.071 3.400 1.00 0.00 C ATOM 508 O ARG A 29 -3.097 -0.169 3.760 1.00 0.00 O ATOM 509 CB ARG A 29 -2.434 -0.090 1.110 1.00 0.00 C ATOM 510 CG ARG A 29 -1.917 -0.235 -0.310 1.00 0.00 C ATOM 511 CD ARG A 29 -0.475 0.272 -0.390 1.00 0.00 C ATOM 512 NE ARG A 29 -0.299 1.456 0.430 1.00 0.00 N ATOM 513 CZ ARG A 29 0.528 2.434 0.080 1.00 0.00 C ATOM 514 NH1 ARG A 29 1.206 2.346 -1.020 1.00 0.00 N ATOM 515 NH2 ARG A 29 0.664 3.482 0.850 1.00 0.00 N ATOM 0 H ARG A 29 -2.157 -2.540 0.727 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.632 -0.582 2.191 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.491 -0.354 1.151 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.352 0.948 1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.963 -1.279 -0.619 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.549 0.328 -0.996 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.209 -0.510 -0.060 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.222 0.500 -1.425 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.825 1.539 1.300 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.105 1.525 -1.617 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.841 3.097 -1.289 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.135 3.548 1.719 1.00 0.00 H new ATOM 0 HH22 ARG A 29 1.299 4.233 0.581 1.00 0.00 H new ATOM 529 N LYS A 30 -2.102 -2.150 4.130 1.00 0.00 N ATOM 530 CA LYS A 30 -2.734 -2.328 5.430 1.00 0.00 C ATOM 531 C LYS A 30 -2.272 -3.628 6.080 1.00 0.00 C ATOM 532 O LYS A 30 -1.927 -3.661 7.260 1.00 0.00 O ATOM 533 CB LYS A 30 -4.257 -2.351 5.280 1.00 0.00 C ATOM 534 CG LYS A 30 -4.640 -3.132 4.020 1.00 0.00 C ATOM 535 CD LYS A 30 -5.606 -4.258 4.390 1.00 0.00 C ATOM 536 CE LYS A 30 -6.060 -4.980 3.120 1.00 0.00 C ATOM 537 NZ LYS A 30 -5.189 -6.166 2.890 1.00 0.00 N ATOM 0 H LYS A 30 -1.481 -2.909 3.849 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.444 -1.490 6.064 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.711 -2.812 6.157 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.641 -1.333 5.219 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.104 -2.465 3.293 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.747 -3.544 3.550 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.120 -4.961 5.066 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.469 -3.852 4.918 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.100 -5.292 3.217 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.008 -4.305 2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.242 -6.447 1.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.206 -5.927 3.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.510 -6.954 3.489 1.00 0.00 H new ATOM 551 N THR A 31 -2.271 -4.699 5.290 1.00 0.00 N ATOM 552 CA THR A 31 -1.850 -6.002 5.800 1.00 0.00 C ATOM 553 C THR A 31 -0.593 -5.861 6.640 1.00 0.00 C ATOM 554 O THR A 31 -0.621 -6.069 7.860 1.00 0.00 O ATOM 555 CB THR A 31 -1.579 -6.952 4.630 1.00 0.00 C ATOM 556 OG1 THR A 31 -1.543 -6.213 3.410 1.00 0.00 O ATOM 557 CG2 THR A 31 -2.687 -8.002 4.550 1.00 0.00 C ATOM 0 H THR A 31 -2.552 -4.693 4.310 1.00 0.00 H new ATOM 0 HA THR A 31 -2.647 -6.407 6.423 1.00 0.00 H new ATOM 0 HB THR A 31 -0.620 -7.446 4.787 1.00 0.00 H new ATOM 0 HG1 THR A 31 -0.977 -6.681 2.761 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.490 -8.676 3.716 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.716 -8.572 5.478 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.647 -7.508 4.398 1.00 0.00 H new ATOM 565 N CYS A 32 0.508 -5.499 6.000 1.00 0.00 N ATOM 566 CA CYS A 32 1.771 -5.323 6.700 1.00 0.00 C ATOM 567 C CYS A 32 1.704 -4.098 7.600 1.00 0.00 C ATOM 568 O CYS A 32 2.731 -3.597 8.060 1.00 0.00 O ATOM 569 CB CYS A 32 2.905 -5.150 5.690 1.00 0.00 C ATOM 570 SG CYS A 32 4.136 -6.453 5.920 1.00 0.00 S ATOM 0 H CYS A 32 0.553 -5.321 4.997 1.00 0.00 H new ATOM 0 HA CYS A 32 1.960 -6.206 7.310 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.509 -5.187 4.675 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.370 -4.172 5.816 1.00 0.00 H new ATOM 575 N GLY A 33 0.491 -3.613 7.850 1.00 0.00 N ATOM 576 CA GLY A 33 0.312 -2.437 8.690 1.00 0.00 C ATOM 577 C GLY A 33 1.224 -1.312 8.220 1.00 0.00 C ATOM 578 O GLY A 33 1.780 -0.570 9.030 1.00 0.00 O ATOM 0 H GLY A 33 -0.374 -4.013 7.486 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.728 -2.111 8.655 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.534 -2.685 9.728 1.00 0.00 H new ATOM 582 N THR A 34 1.376 -1.198 6.910 1.00 0.00 N ATOM 583 CA THR A 34 2.230 -0.166 6.330 1.00 0.00 C ATOM 584 C THR A 34 1.485 1.159 6.220 1.00 0.00 C ATOM 585 O THR A 34 2.078 2.228 6.370 1.00 0.00 O ATOM 586 CB THR A 34 2.697 -0.599 4.940 1.00 0.00 C ATOM 587 OG1 THR A 34 3.694 0.300 4.470 1.00 0.00 O ATOM 588 CG2 THR A 34 1.509 -0.593 3.980 1.00 0.00 C ATOM 0 H THR A 34 0.922 -1.804 6.227 1.00 0.00 H new ATOM 0 HA THR A 34 3.091 -0.031 6.984 1.00 0.00 H new ATOM 0 HB THR A 34 3.115 -1.604 4.994 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.789 0.204 3.499 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.841 -0.902 2.989 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.747 -1.285 4.339 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.090 0.412 3.926 1.00 0.00 H new ATOM 596 N CYS A 35 0.185 1.086 5.960 1.00 0.00 N ATOM 597 CA CYS A 35 -0.625 2.291 5.830 1.00 0.00 C ATOM 598 C CYS A 35 -1.937 2.143 6.590 1.00 0.00 C ATOM 599 O CYS A 35 -2.610 1.118 6.480 1.00 0.00 O ATOM 600 CB CYS A 35 -0.917 2.559 4.350 1.00 0.00 C ATOM 601 SG CYS A 35 -2.247 3.776 4.210 1.00 0.00 S ATOM 0 H CYS A 35 -0.327 0.213 5.836 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.070 3.129 6.253 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.020 2.926 3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.203 1.633 3.851 1.00 0.00 H new HETATM 606 N NH2 A 36 -2.344 3.115 7.360 1.00 0.00 N TER 609 NH2 A 36