USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=12 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+ -141:sc= 0.253 (180deg=0) USER MOD Set 1.2: A 31 THR OG1 : rot 162:sc= -0.532 USER MOD Set 2.1: A 20 SER OG : rot 150:sc= -3.19! USER MOD Set 2.2: A 22 LYS NZ :NH3+ -167:sc= -3.13! (180deg=-1.38) USER MOD Single : A 0 PFX N :NH3+ 180:sc= -0.225 (180deg=-0.225) USER MOD Single : A 2 SER OG : rot 180:sc= -0.222 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -89:sc= -0.0198 USER MOD Single : A 16 GLN : amide:sc= -6.68! C(o=-6.7!,f=-6.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HE2:sc= -5.89! C(o=-5.9!,f=-12!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 160:sc= 0.283 USER MOD ----------------------------------------------------------------- HETATM 1 CA PFX A 0 -10.850 17.183 -1.598 1.00 0.00 C HETATM 2 N PFX A 0 -10.715 16.426 -0.322 1.00 0.00 N HETATM 3 CB PFX A 0 -9.774 18.271 -1.660 1.00 0.00 C HETATM 4 CG PFX A 0 -10.074 19.340 -0.635 1.00 0.00 C HETATM 5 CD1 PFX A 0 -11.048 20.306 -0.897 1.00 0.00 C HETATM 6 CD2 PFX A 0 -9.378 19.364 0.578 1.00 0.00 C HETATM 7 CE1 PFX A 0 -11.327 21.299 0.050 1.00 0.00 C HETATM 8 CE2 PFX A 0 -9.657 20.356 1.526 1.00 0.00 C HETATM 9 CZ PFX A 0 -10.633 21.330 1.269 1.00 0.00 C HETATM 10 PZ PFX A 0 -10.983 22.584 2.467 1.00 0.00 P HETATM 11 O1P PFX A 0 -9.748 23.481 2.570 1.00 0.00 O HETATM 12 O2P PFX A 0 -11.275 21.886 3.797 1.00 0.00 O HETATM 13 O3P PFX A 0 -12.199 23.370 1.975 1.00 0.00 O HETATM 14 CO PFX A 0 -10.690 16.221 -2.771 1.00 0.00 C HETATM 15 OC PFX A 0 -10.711 16.635 -3.931 1.00 0.00 O HETATM 16 NH PFX A 0 -10.377 14.968 -2.458 1.00 0.00 N HETATM 17 C1 PFX A 0 -10.222 13.948 -3.488 1.00 0.00 C HETATM 18 C2 PFX A 0 -8.932 13.158 -3.257 1.00 0.00 C HETATM 19 O3 PFX A 0 -8.888 12.693 -1.872 1.00 0.00 O HETATM 20 C4 PFX A 0 -7.752 11.801 -1.637 1.00 0.00 C HETATM 21 C5 PFX A 0 -8.237 10.547 -0.910 1.00 0.00 C HETATM 22 O6 PFX A 0 -9.513 10.120 -1.478 1.00 0.00 O HETATM 23 C7 PFX A 0 -9.311 9.344 -2.696 1.00 0.00 C HETATM 24 C PFX A 0 -9.033 7.890 -2.331 1.00 0.00 C HETATM 25 O PFX A 0 -9.946 7.065 -2.285 1.00 0.00 O HETATM 0 HNH PFX A 0 -10.243 14.715 -1.479 1.00 0.00 H new HETATM 0 HE2 PFX A 0 -9.112 20.371 2.470 1.00 0.00 H new HETATM 0 HE1 PFX A 0 -12.087 22.051 -0.161 1.00 0.00 H new HETATM 0 HD2 PFX A 0 -8.618 18.610 0.785 1.00 0.00 H new HETATM 0 HD1 PFX A 0 -11.592 20.287 -1.841 1.00 0.00 H new HETATM 0 HA PFX A 0 -11.833 17.652 -1.649 1.00 0.00 H new HETATM 0 H3N PFX A 0 -11.431 15.701 -0.279 1.00 0.00 H new HETATM 0 H2N PFX A 0 -9.792 15.995 -0.278 1.00 0.00 H new HETATM 0 H2B PFX A 0 -8.792 17.837 -1.471 1.00 0.00 H new HETATM 0 H27 PFX A 0 -10.194 9.408 -3.332 1.00 0.00 H new HETATM 0 H25 PFX A 0 -7.499 9.750 -1.005 1.00 0.00 H new HETATM 0 H24 PFX A 0 -7.286 11.529 -2.584 1.00 0.00 H new HETATM 0 H22 PFX A 0 -8.886 12.309 -3.939 1.00 0.00 H new HETATM 0 H21 PFX A 0 -11.078 13.273 -3.474 1.00 0.00 H new HETATM 0 H1N PFX A 0 -10.830 17.064 0.466 1.00 0.00 H new HETATM 0 H1B PFX A 0 -9.742 18.709 -2.658 1.00 0.00 H new HETATM 0 H17 PFX A 0 -8.477 9.753 -3.267 1.00 0.00 H new HETATM 0 H15 PFX A 0 -8.350 10.751 0.155 1.00 0.00 H new HETATM 0 H14 PFX A 0 -6.993 12.309 -1.043 1.00 0.00 H new HETATM 0 H12 PFX A 0 -8.066 13.785 -3.469 1.00 0.00 H new HETATM 0 H11 PFX A 0 -10.200 14.415 -4.473 1.00 0.00 H new ATOM 47 N ARG A 1 -7.757 7.551 -2.485 1.00 0.00 N ATOM 48 CA ARG A 1 -7.358 6.154 -2.611 1.00 0.00 C ATOM 49 C ARG A 1 -7.420 5.453 -1.258 1.00 0.00 C ATOM 50 O ARG A 1 -7.772 4.277 -1.174 1.00 0.00 O ATOM 51 CB ARG A 1 -5.935 6.065 -3.168 1.00 0.00 C ATOM 52 CG ARG A 1 -5.713 4.681 -3.781 1.00 0.00 C ATOM 53 CD ARG A 1 -6.139 4.696 -5.250 1.00 0.00 C ATOM 54 NE ARG A 1 -5.866 3.403 -5.867 1.00 0.00 N ATOM 55 CZ ARG A 1 -6.718 2.389 -5.753 1.00 0.00 C ATOM 56 NH1 ARG A 1 -7.824 2.537 -5.075 1.00 0.00 N ATOM 57 NH2 ARG A 1 -6.449 1.244 -6.317 1.00 0.00 N ATOM 0 H ARG A 1 -6.987 8.219 -2.525 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.048 5.660 -3.295 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.779 6.837 -3.921 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.210 6.243 -2.374 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.663 4.400 -3.699 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.287 3.933 -3.233 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.202 4.926 -5.326 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -5.604 5.482 -5.783 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.004 3.274 -6.397 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.035 3.431 -4.632 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.477 1.758 -4.988 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -5.585 1.126 -6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.103 0.466 -6.229 1.00 0.00 H new ATOM 71 N SER A 2 -7.075 6.183 -0.202 1.00 0.00 N ATOM 72 CA SER A 2 -7.095 5.618 1.143 1.00 0.00 C ATOM 73 C SER A 2 -6.383 4.269 1.165 1.00 0.00 C ATOM 74 O SER A 2 -5.808 3.846 0.162 1.00 0.00 O ATOM 75 CB SER A 2 -8.538 5.448 1.620 1.00 0.00 C ATOM 76 OG SER A 2 -9.413 6.081 0.696 1.00 0.00 O ATOM 0 H SER A 2 -6.781 7.158 -0.250 1.00 0.00 H new ATOM 0 HA SER A 2 -6.574 6.302 1.813 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.783 4.389 1.705 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.660 5.884 2.612 1.00 0.00 H new ATOM 0 HG SER A 2 -10.340 5.973 0.996 1.00 0.00 H new ATOM 82 N CYS A 3 -6.423 3.601 2.311 1.00 0.00 N ATOM 83 CA CYS A 3 -5.773 2.302 2.447 1.00 0.00 C ATOM 84 C CYS A 3 -6.661 1.192 1.891 1.00 0.00 C ATOM 85 O CYS A 3 -7.579 0.719 2.563 1.00 0.00 O ATOM 86 CB CYS A 3 -5.461 2.026 3.919 1.00 0.00 C ATOM 87 SG CYS A 3 -4.632 3.466 4.643 1.00 0.00 S ATOM 0 H CYS A 3 -6.894 3.932 3.153 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.844 2.321 1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.381 1.812 4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.826 1.145 4.008 1.00 0.00 H new ATOM 92 N ILE A 4 -6.376 0.778 0.658 1.00 0.00 N ATOM 93 CA ILE A 4 -7.148 -0.280 0.014 1.00 0.00 C ATOM 94 C ILE A 4 -6.275 -1.044 -0.977 1.00 0.00 C ATOM 95 O ILE A 4 -5.334 -0.490 -1.543 1.00 0.00 O ATOM 96 CB ILE A 4 -8.354 0.313 -0.717 1.00 0.00 C ATOM 97 CG1 ILE A 4 -8.107 1.798 -0.998 1.00 0.00 C ATOM 98 CG2 ILE A 4 -9.605 0.163 0.151 1.00 0.00 C ATOM 99 CD1 ILE A 4 -9.301 2.381 -1.759 1.00 0.00 C ATOM 0 H ILE A 4 -5.620 1.157 0.088 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.499 -0.967 0.784 1.00 0.00 H new ATOM 0 HB ILE A 4 -8.498 -0.216 -1.659 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.961 2.337 -0.062 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -7.195 1.921 -1.582 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.463 0.586 -0.371 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.786 -0.893 0.349 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.459 0.689 1.094 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.124 3.438 -1.959 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.426 1.850 -2.702 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -10.204 2.271 -1.158 1.00 0.00 H new ATOM 111 N ASP A 5 -6.589 -2.319 -1.177 1.00 0.00 N ATOM 112 CA ASP A 5 -5.818 -3.146 -2.098 1.00 0.00 C ATOM 113 C ASP A 5 -6.729 -4.040 -2.933 1.00 0.00 C ATOM 114 O ASP A 5 -7.919 -4.180 -2.652 1.00 0.00 O ATOM 115 CB ASP A 5 -4.844 -4.026 -1.313 1.00 0.00 C ATOM 116 CG ASP A 5 -5.579 -4.729 -0.176 1.00 0.00 C ATOM 117 OD1 ASP A 5 -6.636 -4.250 0.205 1.00 0.00 O ATOM 118 OD2 ASP A 5 -5.077 -5.734 0.297 1.00 0.00 O ATOM 0 H ASP A 5 -7.364 -2.799 -0.719 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.271 -2.481 -2.766 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.392 -4.764 -1.976 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.033 -3.418 -0.912 1.00 0.00 H new ATOM 123 N THR A 6 -6.142 -4.653 -3.955 1.00 0.00 N ATOM 124 CA THR A 6 -6.873 -5.556 -4.834 1.00 0.00 C ATOM 125 C THR A 6 -6.242 -6.938 -4.765 1.00 0.00 C ATOM 126 O THR A 6 -6.402 -7.762 -5.665 1.00 0.00 O ATOM 127 CB THR A 6 -6.814 -5.043 -6.273 1.00 0.00 C ATOM 128 OG1 THR A 6 -5.479 -5.138 -6.752 1.00 0.00 O ATOM 129 CG2 THR A 6 -7.271 -3.585 -6.319 1.00 0.00 C ATOM 0 H THR A 6 -5.157 -4.540 -4.195 1.00 0.00 H new ATOM 0 HA THR A 6 -7.914 -5.607 -4.515 1.00 0.00 H new ATOM 0 HB THR A 6 -7.471 -5.645 -6.900 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.439 -4.811 -7.675 1.00 0.00 H new ATOM 0 HG21 THR A 6 -7.228 -3.222 -7.346 1.00 0.00 H new ATOM 0 HG22 THR A 6 -8.295 -3.513 -5.951 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.617 -2.979 -5.692 1.00 0.00 H new ATOM 137 N ILE A 7 -5.502 -7.162 -3.690 1.00 0.00 N ATOM 138 CA ILE A 7 -4.806 -8.423 -3.482 1.00 0.00 C ATOM 139 C ILE A 7 -5.667 -9.418 -2.709 1.00 0.00 C ATOM 140 O ILE A 7 -6.252 -9.072 -1.682 1.00 0.00 O ATOM 141 CB ILE A 7 -3.534 -8.141 -2.687 1.00 0.00 C ATOM 142 CG1 ILE A 7 -2.561 -9.314 -2.819 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.894 -7.939 -1.213 1.00 0.00 C ATOM 144 CD1 ILE A 7 -1.340 -9.075 -1.928 1.00 0.00 C ATOM 0 H ILE A 7 -5.367 -6.481 -2.943 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.576 -8.861 -4.453 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.059 -7.241 -3.078 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.055 -10.243 -2.534 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.249 -9.425 -3.858 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.988 -7.737 -0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.578 -7.096 -1.118 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.372 -8.840 -0.829 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.649 -9.913 -2.025 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.841 -8.156 -2.234 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.659 -8.986 -0.890 1.00 0.00 H new ATOM 156 N PRO A 8 -5.734 -10.648 -3.156 1.00 0.00 N ATOM 157 CA PRO A 8 -6.518 -11.696 -2.453 1.00 0.00 C ATOM 158 C PRO A 8 -5.916 -11.997 -1.096 1.00 0.00 C ATOM 159 O PRO A 8 -5.416 -13.091 -0.866 1.00 0.00 O ATOM 160 CB PRO A 8 -6.459 -12.917 -3.375 1.00 0.00 C ATOM 161 CG PRO A 8 -5.338 -12.673 -4.332 1.00 0.00 C ATOM 162 CD PRO A 8 -5.079 -11.164 -4.369 1.00 0.00 C ATOM 0 HA PRO A 8 -7.545 -11.386 -2.262 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.288 -13.828 -2.802 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.402 -13.047 -3.907 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.442 -13.207 -4.016 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.595 -13.042 -5.325 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.011 -10.944 -4.368 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.496 -10.712 -5.269 1.00 0.00 H new ATOM 170 N LYS A 9 -5.981 -10.993 -0.220 1.00 0.00 N ATOM 171 CA LYS A 9 -5.461 -11.079 1.146 1.00 0.00 C ATOM 172 C LYS A 9 -4.589 -12.311 1.365 1.00 0.00 C ATOM 173 O LYS A 9 -3.418 -12.197 1.728 1.00 0.00 O ATOM 174 CB LYS A 9 -6.628 -11.106 2.132 1.00 0.00 C ATOM 175 CG LYS A 9 -7.527 -9.887 1.898 1.00 0.00 C ATOM 176 CD LYS A 9 -8.360 -10.094 0.629 1.00 0.00 C ATOM 177 CE LYS A 9 -9.829 -9.792 0.920 1.00 0.00 C ATOM 178 NZ LYS A 9 -10.511 -9.416 -0.351 1.00 0.00 N ATOM 0 H LYS A 9 -6.400 -10.089 -0.440 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.835 -10.202 1.311 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.202 -12.024 2.006 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.253 -11.103 3.155 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.184 -9.738 2.755 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.919 -8.988 1.802 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.996 -9.443 -0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.253 -11.120 0.276 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.312 -10.664 1.362 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.910 -8.981 1.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.512 -9.209 -0.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.054 -8.573 -0.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.443 -10.203 -1.027 1.00 0.00 H new ATOM 192 N SER A 10 -5.165 -13.485 1.152 1.00 0.00 N ATOM 193 CA SER A 10 -4.429 -14.733 1.341 1.00 0.00 C ATOM 194 C SER A 10 -3.137 -14.746 0.521 1.00 0.00 C ATOM 195 O SER A 10 -2.443 -15.762 0.464 1.00 0.00 O ATOM 196 CB SER A 10 -5.301 -15.921 0.935 1.00 0.00 C ATOM 197 OG SER A 10 -6.195 -16.231 1.995 1.00 0.00 O ATOM 0 H SER A 10 -6.132 -13.603 0.850 1.00 0.00 H new ATOM 0 HA SER A 10 -4.168 -14.811 2.397 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.860 -15.684 0.030 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.676 -16.784 0.707 1.00 0.00 H new ATOM 0 HG SER A 10 -6.757 -16.991 1.737 1.00 0.00 H new ATOM 203 N ARG A 11 -2.823 -13.623 -0.121 1.00 0.00 N ATOM 204 CA ARG A 11 -1.620 -13.530 -0.939 1.00 0.00 C ATOM 205 C ARG A 11 -0.513 -12.752 -0.222 1.00 0.00 C ATOM 206 O ARG A 11 0.669 -12.955 -0.496 1.00 0.00 O ATOM 207 CB ARG A 11 -1.953 -12.830 -2.257 1.00 0.00 C ATOM 208 CG ARG A 11 -1.349 -13.617 -3.419 1.00 0.00 C ATOM 209 CD ARG A 11 -1.302 -12.741 -4.676 1.00 0.00 C ATOM 210 NE ARG A 11 -0.119 -13.058 -5.468 1.00 0.00 N ATOM 211 CZ ARG A 11 -0.179 -13.918 -6.478 1.00 0.00 C ATOM 212 NH1 ARG A 11 -1.310 -14.501 -6.774 1.00 0.00 N ATOM 213 NH2 ARG A 11 0.893 -14.182 -7.174 1.00 0.00 N ATOM 0 H ARG A 11 -3.382 -12.770 -0.090 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.261 -14.542 -1.127 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.034 -12.754 -2.378 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.561 -11.813 -2.250 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.344 -13.950 -3.160 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.942 -14.511 -3.611 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.201 -12.899 -5.272 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.288 -11.688 -4.394 1.00 0.00 H new ATOM 0 HE ARG A 11 0.770 -12.611 -5.242 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.148 -14.296 -6.229 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.356 -15.161 -7.550 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.776 -13.728 -6.942 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.847 -14.843 -7.950 1.00 0.00 H new ATOM 227 N CYS A 12 -0.900 -11.856 0.681 1.00 0.00 N ATOM 228 CA CYS A 12 0.078 -11.050 1.409 1.00 0.00 C ATOM 229 C CYS A 12 0.577 -11.778 2.654 1.00 0.00 C ATOM 230 O CYS A 12 -0.114 -11.838 3.670 1.00 0.00 O ATOM 231 CB CYS A 12 -0.544 -9.709 1.812 1.00 0.00 C ATOM 232 SG CYS A 12 0.752 -8.595 2.413 1.00 0.00 S ATOM 0 H CYS A 12 -1.873 -11.670 0.925 1.00 0.00 H new ATOM 0 HA CYS A 12 0.928 -10.876 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.055 -9.262 0.959 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.294 -9.863 2.588 1.00 0.00 H new ATOM 237 N THR A 13 1.788 -12.321 2.564 1.00 0.00 N ATOM 238 CA THR A 13 2.385 -13.038 3.689 1.00 0.00 C ATOM 239 C THR A 13 3.629 -12.308 4.186 1.00 0.00 C ATOM 240 O THR A 13 4.264 -11.564 3.438 1.00 0.00 O ATOM 241 CB THR A 13 2.763 -14.458 3.266 1.00 0.00 C ATOM 242 OG1 THR A 13 4.022 -14.434 2.608 1.00 0.00 O ATOM 243 CG2 THR A 13 1.699 -15.009 2.319 1.00 0.00 C ATOM 0 H THR A 13 2.373 -12.279 1.729 1.00 0.00 H new ATOM 0 HA THR A 13 1.653 -13.083 4.495 1.00 0.00 H new ATOM 0 HB THR A 13 2.826 -15.097 4.147 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.887 -14.286 1.649 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.969 -16.021 2.018 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.734 -15.026 2.826 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.633 -14.373 1.436 1.00 0.00 H new ATOM 251 N ALA A 14 3.975 -12.530 5.450 1.00 0.00 N ATOM 252 CA ALA A 14 5.149 -11.888 6.029 1.00 0.00 C ATOM 253 C ALA A 14 6.371 -12.138 5.153 1.00 0.00 C ATOM 254 O ALA A 14 7.411 -11.498 5.318 1.00 0.00 O ATOM 255 CB ALA A 14 5.407 -12.434 7.435 1.00 0.00 C ATOM 0 H ALA A 14 3.465 -13.143 6.087 1.00 0.00 H new ATOM 0 HA ALA A 14 4.965 -10.815 6.088 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.286 -11.948 7.858 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.542 -12.234 8.067 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.577 -13.509 7.382 1.00 0.00 H new ATOM 261 N PHE A 15 6.236 -13.076 4.222 1.00 0.00 N ATOM 262 CA PHE A 15 7.331 -13.412 3.320 1.00 0.00 C ATOM 263 C PHE A 15 7.302 -12.515 2.084 1.00 0.00 C ATOM 264 O PHE A 15 8.341 -12.032 1.632 1.00 0.00 O ATOM 265 CB PHE A 15 7.228 -14.894 2.918 1.00 0.00 C ATOM 266 CG PHE A 15 7.210 -15.039 1.412 1.00 0.00 C ATOM 267 CD1 PHE A 15 8.304 -14.607 0.652 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.097 -15.602 0.778 1.00 0.00 C ATOM 269 CE1 PHE A 15 8.284 -14.740 -0.742 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.077 -15.735 -0.616 1.00 0.00 C ATOM 271 CZ PHE A 15 7.170 -15.304 -1.375 1.00 0.00 C ATOM 0 H PHE A 15 5.383 -13.615 4.073 1.00 0.00 H new ATOM 0 HA PHE A 15 8.279 -13.247 3.832 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.071 -15.448 3.332 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.322 -15.329 3.341 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.163 -14.171 1.141 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.253 -15.934 1.364 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.128 -14.408 -1.328 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.218 -16.170 -1.105 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.154 -15.406 -2.450 1.00 0.00 H new ATOM 281 N GLN A 16 6.108 -12.298 1.542 1.00 0.00 N ATOM 282 CA GLN A 16 5.958 -11.461 0.360 1.00 0.00 C ATOM 283 C GLN A 16 6.295 -10.009 0.685 1.00 0.00 C ATOM 284 O GLN A 16 6.999 -9.339 -0.070 1.00 0.00 O ATOM 285 CB GLN A 16 4.523 -11.551 -0.155 1.00 0.00 C ATOM 286 CG GLN A 16 4.530 -11.670 -1.679 1.00 0.00 C ATOM 287 CD GLN A 16 5.241 -12.952 -2.104 1.00 0.00 C ATOM 288 OE1 GLN A 16 6.458 -12.957 -2.289 1.00 0.00 O ATOM 289 NE2 GLN A 16 4.548 -14.045 -2.274 1.00 0.00 N ATOM 0 H GLN A 16 5.236 -12.688 1.900 1.00 0.00 H new ATOM 0 HA GLN A 16 6.645 -11.816 -0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.022 -12.413 0.285 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.961 -10.667 0.148 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.507 -11.671 -2.056 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.030 -10.806 -2.116 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.540 -14.039 -2.120 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.015 -14.905 -2.561 1.00 0.00 H new ATOM 298 N CYS A 17 5.787 -9.532 1.817 1.00 0.00 N ATOM 299 CA CYS A 17 6.038 -8.159 2.240 1.00 0.00 C ATOM 300 C CYS A 17 7.525 -7.936 2.489 1.00 0.00 C ATOM 301 O CYS A 17 7.952 -6.825 2.804 1.00 0.00 O ATOM 302 CB CYS A 17 5.257 -7.858 3.518 1.00 0.00 C ATOM 303 SG CYS A 17 4.513 -6.213 3.395 1.00 0.00 S ATOM 0 H CYS A 17 5.202 -10.072 2.455 1.00 0.00 H new ATOM 0 HA CYS A 17 5.711 -7.489 1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.482 -8.609 3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.920 -7.906 4.382 1.00 0.00 H new ATOM 308 N LYS A 18 8.309 -8.997 2.343 1.00 0.00 N ATOM 309 CA LYS A 18 9.748 -8.906 2.551 1.00 0.00 C ATOM 310 C LYS A 18 10.480 -9.145 1.239 1.00 0.00 C ATOM 311 O LYS A 18 11.505 -8.524 0.961 1.00 0.00 O ATOM 312 CB LYS A 18 10.192 -9.944 3.582 1.00 0.00 C ATOM 313 CG LYS A 18 9.687 -9.541 4.966 1.00 0.00 C ATOM 314 CD LYS A 18 10.286 -10.478 6.016 1.00 0.00 C ATOM 315 CE LYS A 18 10.425 -9.735 7.345 1.00 0.00 C ATOM 316 NZ LYS A 18 11.047 -10.640 8.354 1.00 0.00 N ATOM 0 H LYS A 18 7.975 -9.925 2.083 1.00 0.00 H new ATOM 0 HA LYS A 18 9.988 -7.908 2.918 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.804 -10.927 3.314 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.279 -10.022 3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.966 -8.509 5.181 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.599 -9.590 4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.650 -11.354 6.142 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.260 -10.837 5.685 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.037 -8.843 7.214 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.447 -9.402 7.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.143 -10.137 9.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.446 -11.478 8.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.987 -10.937 8.022 1.00 0.00 H new ATOM 330 N HIS A 19 9.939 -10.053 0.439 1.00 0.00 N ATOM 331 CA HIS A 19 10.537 -10.379 -0.847 1.00 0.00 C ATOM 332 C HIS A 19 9.945 -9.503 -1.949 1.00 0.00 C ATOM 333 O HIS A 19 10.445 -9.478 -3.073 1.00 0.00 O ATOM 334 CB HIS A 19 10.294 -11.854 -1.168 1.00 0.00 C ATOM 335 CG HIS A 19 10.882 -12.702 -0.073 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.645 -12.445 1.270 1.00 0.00 N ATOM 337 CD2 HIS A 19 11.702 -13.801 -0.105 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.312 -13.371 1.982 1.00 0.00 C ATOM 339 NE2 HIS A 19 11.973 -14.221 1.194 1.00 0.00 N ATOM 0 H HIS A 19 9.090 -10.575 0.657 1.00 0.00 H new ATOM 0 HA HIS A 19 11.609 -10.192 -0.793 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.225 -12.047 -1.260 1.00 0.00 H new ATOM 0 HB3 HIS A 19 10.748 -12.110 -2.126 1.00 0.00 H new ATOM 0 HD1 HIS A 19 10.070 -11.692 1.648 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.080 -14.269 -1.002 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.312 -13.421 3.061 1.00 0.00 H new ATOM 348 N SER A 20 8.877 -8.785 -1.614 1.00 0.00 N ATOM 349 CA SER A 20 8.221 -7.907 -2.579 1.00 0.00 C ATOM 350 C SER A 20 7.915 -6.549 -1.947 1.00 0.00 C ATOM 351 O SER A 20 7.087 -6.449 -1.042 1.00 0.00 O ATOM 352 CB SER A 20 6.923 -8.551 -3.071 1.00 0.00 C ATOM 353 OG SER A 20 7.038 -8.835 -4.458 1.00 0.00 O ATOM 0 H SER A 20 8.449 -8.793 -0.688 1.00 0.00 H new ATOM 0 HA SER A 20 8.893 -7.757 -3.424 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.725 -9.467 -2.515 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.081 -7.882 -2.893 1.00 0.00 H new ATOM 0 HG SER A 20 6.494 -9.620 -4.677 1.00 0.00 H new HETATM 359 N NLE A 21 8.593 -5.507 -2.428 1.00 0.00 N HETATM 360 CA NLE A 21 8.387 -4.161 -1.899 1.00 0.00 C HETATM 361 C NLE A 21 7.048 -3.593 -2.363 1.00 0.00 C HETATM 362 O NLE A 21 6.471 -2.727 -1.705 1.00 0.00 O HETATM 363 CB NLE A 21 9.542 -3.241 -2.329 1.00 0.00 C HETATM 364 CG NLE A 21 9.177 -2.448 -3.593 1.00 0.00 C HETATM 365 CD NLE A 21 8.907 -3.410 -4.753 1.00 0.00 C HETATM 366 CE NLE A 21 10.049 -3.318 -5.770 1.00 0.00 C HETATM 0 HG3 NLE A 21 8.296 -1.834 -3.406 1.00 0.00 H new HETATM 0 HG2 NLE A 21 9.989 -1.769 -3.854 1.00 0.00 H new HETATM 0 HE3 NLE A 21 10.115 -2.299 -6.151 1.00 0.00 H new HETATM 0 HE2 NLE A 21 10.989 -3.586 -5.287 1.00 0.00 H new HETATM 0 HE1 NLE A 21 9.857 -4.003 -6.596 1.00 0.00 H new HETATM 0 HD3 NLE A 21 8.819 -4.430 -4.380 1.00 0.00 H new HETATM 0 HD2 NLE A 21 7.959 -3.163 -5.231 1.00 0.00 H new HETATM 0 HB3 NLE A 21 9.782 -2.551 -1.520 1.00 0.00 H new HETATM 0 HB2 NLE A 21 10.435 -3.837 -2.515 1.00 0.00 H new HETATM 0 HA NLE A 21 8.370 -4.217 -0.811 1.00 0.00 H new ATOM 378 N LYS A 22 6.556 -4.089 -3.492 1.00 0.00 N ATOM 379 CA LYS A 22 5.277 -3.627 -4.024 1.00 0.00 C ATOM 380 C LYS A 22 4.144 -4.043 -3.102 1.00 0.00 C ATOM 381 O LYS A 22 3.000 -3.636 -3.279 1.00 0.00 O ATOM 382 CB LYS A 22 5.047 -4.201 -5.421 1.00 0.00 C ATOM 383 CG LYS A 22 5.840 -5.501 -5.575 1.00 0.00 C ATOM 384 CD LYS A 22 5.143 -6.415 -6.580 1.00 0.00 C ATOM 385 CE LYS A 22 6.011 -7.651 -6.825 1.00 0.00 C ATOM 386 NZ LYS A 22 7.358 -7.437 -6.220 1.00 0.00 N ATOM 0 H LYS A 22 7.017 -4.805 -4.054 1.00 0.00 H new ATOM 0 HA LYS A 22 5.300 -2.539 -4.088 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.985 -4.389 -5.578 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.358 -3.481 -6.178 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.854 -5.282 -5.911 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.925 -6.003 -4.611 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.165 -6.712 -6.201 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.974 -5.883 -7.516 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.540 -8.532 -6.389 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.106 -7.836 -7.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.014 -8.166 -6.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.713 -6.496 -6.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.287 -7.500 -5.184 1.00 0.00 H new ATOM 400 N TYR A 23 4.471 -4.844 -2.105 1.00 0.00 N ATOM 401 CA TYR A 23 3.468 -5.285 -1.154 1.00 0.00 C ATOM 402 C TYR A 23 3.449 -4.334 0.041 1.00 0.00 C ATOM 403 O TYR A 23 2.391 -4.006 0.575 1.00 0.00 O ATOM 404 CB TYR A 23 3.783 -6.707 -0.681 1.00 0.00 C ATOM 405 CG TYR A 23 3.223 -7.706 -1.667 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.536 -7.598 -3.028 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.391 -8.739 -1.220 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.016 -8.524 -3.940 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.871 -9.664 -2.132 1.00 0.00 C ATOM 410 CZ TYR A 23 2.184 -9.557 -3.492 1.00 0.00 C ATOM 411 OH TYR A 23 1.671 -10.469 -4.392 1.00 0.00 O ATOM 0 H TYR A 23 5.412 -5.199 -1.934 1.00 0.00 H new ATOM 0 HA TYR A 23 2.490 -5.283 -1.636 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.861 -6.839 -0.587 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.354 -6.876 0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.178 -6.801 -3.373 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.150 -8.822 -0.170 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.257 -8.441 -4.990 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.228 -10.460 -1.787 1.00 0.00 H new ATOM 0 HH TYR A 23 1.115 -11.121 -3.916 1.00 0.00 H new ATOM 421 N ARG A 24 4.640 -3.900 0.450 1.00 0.00 N ATOM 422 CA ARG A 24 4.785 -2.993 1.584 1.00 0.00 C ATOM 423 C ARG A 24 4.222 -1.601 1.287 1.00 0.00 C ATOM 424 O ARG A 24 4.240 -0.731 2.156 1.00 0.00 O ATOM 425 CB ARG A 24 6.267 -2.864 1.942 1.00 0.00 C ATOM 426 CG ARG A 24 6.588 -3.774 3.127 1.00 0.00 C ATOM 427 CD ARG A 24 8.006 -3.482 3.625 1.00 0.00 C ATOM 428 NE ARG A 24 8.779 -2.818 2.581 1.00 0.00 N ATOM 429 CZ ARG A 24 10.015 -3.213 2.272 1.00 0.00 C ATOM 430 NH1 ARG A 24 10.580 -4.192 2.927 1.00 0.00 N ATOM 431 NH2 ARG A 24 10.668 -2.610 1.316 1.00 0.00 N ATOM 0 H ARG A 24 5.521 -4.164 0.010 1.00 0.00 H new ATOM 0 HA ARG A 24 4.219 -3.413 2.416 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.884 -3.135 1.085 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.503 -1.829 2.190 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.869 -3.611 3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.503 -4.819 2.830 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.965 -2.852 4.514 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.496 -4.411 3.915 1.00 0.00 H new ATOM 0 HE ARG A 24 8.365 -2.034 2.076 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.076 -4.660 3.680 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.525 -4.489 2.685 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.233 -1.840 0.808 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.613 -2.909 1.077 1.00 0.00 H new ATOM 445 N LEU A 25 3.735 -1.378 0.070 1.00 0.00 N ATOM 446 CA LEU A 25 3.194 -0.063 -0.270 1.00 0.00 C ATOM 447 C LEU A 25 2.403 -0.090 -1.574 1.00 0.00 C ATOM 448 O LEU A 25 2.473 0.850 -2.366 1.00 0.00 O ATOM 449 CB LEU A 25 4.334 0.947 -0.394 1.00 0.00 C ATOM 450 CG LEU A 25 5.327 0.465 -1.454 1.00 0.00 C ATOM 451 CD1 LEU A 25 5.656 1.616 -2.408 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.611 -0.011 -0.772 1.00 0.00 C ATOM 0 H LEU A 25 3.703 -2.069 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 25 2.514 0.229 0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.939 1.926 -0.668 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.838 1.063 0.566 1.00 0.00 H new ATOM 0 HG LEU A 25 4.885 -0.358 -2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.363 1.272 -3.163 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.743 1.957 -2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.097 2.440 -1.846 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.318 -0.354 -1.527 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.051 0.813 -0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.379 -0.831 -0.092 1.00 0.00 H new ATOM 464 N SER A 26 1.642 -1.155 -1.796 1.00 0.00 N ATOM 465 CA SER A 26 0.841 -1.252 -3.011 1.00 0.00 C ATOM 466 C SER A 26 -0.275 -2.274 -2.854 1.00 0.00 C ATOM 467 O SER A 26 -1.444 -1.972 -3.092 1.00 0.00 O ATOM 468 CB SER A 26 1.718 -1.636 -4.206 1.00 0.00 C ATOM 469 OG SER A 26 1.458 -0.742 -5.281 1.00 0.00 O ATOM 0 H SER A 26 1.562 -1.951 -1.163 1.00 0.00 H new ATOM 0 HA SER A 26 0.397 -0.273 -3.189 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.771 -1.594 -3.928 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.510 -2.661 -4.511 1.00 0.00 H new ATOM 0 HG SER A 26 2.018 -0.982 -6.049 1.00 0.00 H new ATOM 475 N PHE A 27 0.095 -3.492 -2.483 1.00 0.00 N ATOM 476 CA PHE A 27 -0.892 -4.556 -2.336 1.00 0.00 C ATOM 477 C PHE A 27 -1.275 -4.809 -0.877 1.00 0.00 C ATOM 478 O PHE A 27 -2.387 -5.257 -0.597 1.00 0.00 O ATOM 479 CB PHE A 27 -0.343 -5.827 -2.969 1.00 0.00 C ATOM 480 CG PHE A 27 -0.144 -5.572 -4.440 1.00 0.00 C ATOM 481 CD1 PHE A 27 -1.251 -5.414 -5.286 1.00 0.00 C ATOM 482 CD2 PHE A 27 1.149 -5.478 -4.956 1.00 0.00 C ATOM 483 CE1 PHE A 27 -1.057 -5.167 -6.649 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.342 -5.231 -6.317 1.00 0.00 C ATOM 485 CZ PHE A 27 0.240 -5.075 -7.166 1.00 0.00 C ATOM 0 H PHE A 27 1.056 -3.767 -2.281 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.804 -4.242 -2.843 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.600 -6.108 -2.501 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.034 -6.656 -2.817 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.252 -5.483 -4.886 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.001 -5.596 -4.303 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.908 -5.047 -7.303 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.343 -5.160 -6.715 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.391 -4.884 -8.218 1.00 0.00 H new ATOM 495 N CYS A 28 -0.364 -4.529 0.050 1.00 0.00 N ATOM 496 CA CYS A 28 -0.658 -4.747 1.465 1.00 0.00 C ATOM 497 C CYS A 28 -0.787 -3.419 2.205 1.00 0.00 C ATOM 498 O CYS A 28 -0.023 -3.133 3.127 1.00 0.00 O ATOM 499 CB CYS A 28 0.438 -5.595 2.113 1.00 0.00 C ATOM 500 SG CYS A 28 0.749 -7.061 1.095 1.00 0.00 S ATOM 0 H CYS A 28 0.566 -4.158 -0.145 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.608 -5.277 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.352 -5.010 2.216 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.136 -5.894 3.117 1.00 0.00 H new ATOM 505 N ARG A 29 -1.762 -2.613 1.794 1.00 0.00 N ATOM 506 CA ARG A 29 -1.988 -1.315 2.426 1.00 0.00 C ATOM 507 C ARG A 29 -2.601 -1.485 3.815 1.00 0.00 C ATOM 508 O ARG A 29 -3.288 -0.591 4.309 1.00 0.00 O ATOM 509 CB ARG A 29 -2.922 -0.459 1.565 1.00 0.00 C ATOM 510 CG ARG A 29 -2.670 -0.742 0.084 1.00 0.00 C ATOM 511 CD ARG A 29 -2.789 0.558 -0.712 1.00 0.00 C ATOM 512 NE ARG A 29 -1.934 1.587 -0.132 1.00 0.00 N ATOM 513 CZ ARG A 29 -1.416 2.552 -0.884 1.00 0.00 C ATOM 514 NH1 ARG A 29 -1.672 2.588 -2.161 1.00 0.00 N ATOM 515 NH2 ARG A 29 -0.652 3.461 -0.344 1.00 0.00 N ATOM 0 H ARG A 29 -2.404 -2.832 1.032 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.023 -0.818 2.522 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.961 -0.676 1.814 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.758 0.598 1.775 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.678 -1.174 -0.051 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.389 -1.474 -0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.507 0.384 -1.750 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.825 0.896 -0.716 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.730 1.566 0.867 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.269 1.876 -2.582 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.275 3.328 -2.740 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.452 3.431 0.656 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -0.254 4.202 -0.922 1.00 0.00 H new ATOM 529 N LYS A 30 -2.355 -2.633 4.441 1.00 0.00 N ATOM 530 CA LYS A 30 -2.899 -2.893 5.772 1.00 0.00 C ATOM 531 C LYS A 30 -2.146 -4.027 6.459 1.00 0.00 C ATOM 532 O LYS A 30 -1.926 -3.997 7.671 1.00 0.00 O ATOM 533 CB LYS A 30 -4.385 -3.258 5.685 1.00 0.00 C ATOM 534 CG LYS A 30 -4.713 -3.840 4.305 1.00 0.00 C ATOM 535 CD LYS A 30 -4.113 -5.242 4.182 1.00 0.00 C ATOM 536 CE LYS A 30 -5.138 -6.176 3.534 1.00 0.00 C ATOM 537 NZ LYS A 30 -4.650 -7.582 3.609 1.00 0.00 N ATOM 0 H LYS A 30 -1.790 -3.389 4.055 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.782 -1.982 6.358 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.634 -3.982 6.461 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.995 -2.373 5.868 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.793 -3.882 4.165 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.315 -3.194 3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.203 -5.209 3.582 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.833 -5.618 5.166 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.099 -6.086 4.041 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.299 -5.891 2.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.885 -8.079 2.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.619 -7.585 3.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.105 -8.065 4.409 1.00 0.00 H new ATOM 551 N THR A 31 -1.757 -5.027 5.679 1.00 0.00 N ATOM 552 CA THR A 31 -1.032 -6.169 6.225 1.00 0.00 C ATOM 553 C THR A 31 0.304 -5.713 6.788 1.00 0.00 C ATOM 554 O THR A 31 0.704 -6.118 7.880 1.00 0.00 O ATOM 555 CB THR A 31 -0.796 -7.222 5.136 1.00 0.00 C ATOM 556 OG1 THR A 31 -1.611 -6.930 4.009 1.00 0.00 O ATOM 557 CG2 THR A 31 -1.147 -8.610 5.674 1.00 0.00 C ATOM 0 H THR A 31 -1.929 -5.072 4.675 1.00 0.00 H new ATOM 0 HA THR A 31 -1.630 -6.611 7.022 1.00 0.00 H new ATOM 0 HB THR A 31 0.253 -7.205 4.841 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.271 -7.411 3.226 1.00 0.00 H new ATOM 0 HG21 THR A 31 -0.978 -9.355 4.897 1.00 0.00 H new ATOM 0 HG22 THR A 31 -0.519 -8.836 6.536 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.195 -8.630 5.974 1.00 0.00 H new ATOM 565 N CYS A 32 0.989 -4.862 6.035 1.00 0.00 N ATOM 566 CA CYS A 32 2.281 -4.344 6.464 1.00 0.00 C ATOM 567 C CYS A 32 2.110 -2.977 7.115 1.00 0.00 C ATOM 568 O CYS A 32 3.068 -2.214 7.241 1.00 0.00 O ATOM 569 CB CYS A 32 3.220 -4.223 5.265 1.00 0.00 C ATOM 570 SG CYS A 32 4.427 -5.570 5.307 1.00 0.00 S ATOM 0 H CYS A 32 0.673 -4.517 5.128 1.00 0.00 H new ATOM 0 HA CYS A 32 2.709 -5.035 7.190 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.649 -4.260 4.337 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.732 -3.261 5.286 1.00 0.00 H new ATOM 575 N GLY A 33 0.881 -2.669 7.519 1.00 0.00 N ATOM 576 CA GLY A 33 0.602 -1.385 8.146 1.00 0.00 C ATOM 577 C GLY A 33 1.322 -0.268 7.403 1.00 0.00 C ATOM 578 O GLY A 33 1.793 0.694 8.012 1.00 0.00 O ATOM 0 H GLY A 33 0.073 -3.284 7.424 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.472 -1.198 8.146 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.922 -1.404 9.188 1.00 0.00 H new ATOM 582 N THR A 34 1.407 -0.405 6.084 1.00 0.00 N ATOM 583 CA THR A 34 2.079 0.601 5.265 1.00 0.00 C ATOM 584 C THR A 34 1.121 1.734 4.910 1.00 0.00 C ATOM 585 O THR A 34 1.473 2.643 4.157 1.00 0.00 O ATOM 586 CB THR A 34 2.621 -0.040 3.985 1.00 0.00 C ATOM 587 OG1 THR A 34 2.957 0.978 3.052 1.00 0.00 O ATOM 588 CG2 THR A 34 1.559 -0.959 3.379 1.00 0.00 C ATOM 0 H THR A 34 1.024 -1.193 5.562 1.00 0.00 H new ATOM 0 HA THR A 34 2.908 1.013 5.840 1.00 0.00 H new ATOM 0 HB THR A 34 3.510 -0.625 4.222 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.584 0.620 2.389 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.948 -1.414 2.468 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.303 -1.741 4.094 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.667 -0.378 3.142 1.00 0.00 H new ATOM 596 N CYS A 35 -0.089 1.676 5.458 1.00 0.00 N ATOM 597 CA CYS A 35 -1.088 2.707 5.193 1.00 0.00 C ATOM 598 C CYS A 35 -2.017 2.870 6.392 1.00 0.00 C ATOM 599 O CYS A 35 -2.709 3.881 6.513 1.00 0.00 O ATOM 600 CB CYS A 35 -1.907 2.337 3.957 1.00 0.00 C ATOM 601 SG CYS A 35 -2.982 3.722 3.504 1.00 0.00 S ATOM 0 H CYS A 35 -0.400 0.933 6.083 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.572 3.650 5.015 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.243 2.093 3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.506 1.449 4.158 1.00 0.00 H new HETATM 606 N NH2 A 36 -2.073 1.927 7.292 1.00 0.00 N TER 609 NH2 A 36