USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 293 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 34 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= -0.019 K(o=1.1,f=-0.2) USER MOD Set 1.2: A 28 LYS NZ :NH3+ 150:sc= 1.11 (180deg=0.529) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl -174:sc= -0.0182 (180deg=-0.0634) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc=-0.00186 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0745 USER MOD Single : A 25 GLN : amide:sc= 0.24 X(o=0.24,f=-0.18) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.712 -5.277 0.841 1.00 0.00 N ATOM 2 CA GLY A 1 17.169 -6.178 -0.204 1.00 0.00 C ATOM 3 C GLY A 1 15.813 -6.739 0.172 1.00 0.00 C ATOM 4 O GLY A 1 14.926 -6.000 0.604 1.00 0.00 O ATOM 0 H1 GLY A 1 18.640 -4.917 0.541 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.061 -4.479 0.984 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.816 -5.802 1.732 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.087 -5.633 -1.144 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.866 -6.999 -0.371 1.00 0.00 H new ATOM 10 N SER A 2 15.644 -8.041 -0.001 1.00 0.00 N ATOM 11 CA SER A 2 14.384 -8.692 0.312 1.00 0.00 C ATOM 12 C SER A 2 14.467 -9.439 1.640 1.00 0.00 C ATOM 13 O SER A 2 14.811 -10.622 1.677 1.00 0.00 O ATOM 14 CB SER A 2 13.996 -9.657 -0.810 1.00 0.00 C ATOM 15 OG SER A 2 14.090 -9.030 -2.081 1.00 0.00 O ATOM 0 H SER A 2 16.366 -8.667 -0.357 1.00 0.00 H new ATOM 0 HA SER A 2 13.618 -7.922 0.402 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.647 -10.531 -0.783 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.978 -10.013 -0.651 1.00 0.00 H new ATOM 0 HG SER A 2 13.838 -9.669 -2.780 1.00 0.00 H new ATOM 21 N ARG A 3 14.082 -8.772 2.718 1.00 0.00 N ATOM 22 CA ARG A 3 14.015 -9.416 4.020 1.00 0.00 C ATOM 23 C ARG A 3 12.655 -10.077 4.177 1.00 0.00 C ATOM 24 O ARG A 3 12.548 -11.211 4.647 1.00 0.00 O ATOM 25 CB ARG A 3 14.248 -8.401 5.140 1.00 0.00 C ATOM 26 CG ARG A 3 14.412 -9.039 6.509 1.00 0.00 C ATOM 27 CD ARG A 3 15.793 -8.772 7.088 1.00 0.00 C ATOM 28 NE ARG A 3 16.711 -9.886 6.860 1.00 0.00 N ATOM 29 CZ ARG A 3 16.933 -10.866 7.736 1.00 0.00 C ATOM 30 NH1 ARG A 3 16.324 -10.861 8.918 1.00 0.00 N ATOM 31 NH2 ARG A 3 17.776 -11.846 7.430 1.00 0.00 N ATOM 0 H ARG A 3 13.812 -7.788 2.717 1.00 0.00 H new ATOM 0 HA ARG A 3 14.798 -10.171 4.087 1.00 0.00 H new ATOM 0 HB2 ARG A 3 15.139 -7.817 4.911 1.00 0.00 H new ATOM 0 HB3 ARG A 3 13.409 -7.705 5.170 1.00 0.00 H new ATOM 0 HG2 ARG A 3 13.651 -8.650 7.186 1.00 0.00 H new ATOM 0 HG3 ARG A 3 14.251 -10.114 6.432 1.00 0.00 H new ATOM 0 HD2 ARG A 3 16.204 -7.867 6.641 1.00 0.00 H new ATOM 0 HD3 ARG A 3 15.707 -8.587 8.159 1.00 0.00 H new ATOM 0 HE ARG A 3 17.214 -9.916 5.973 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.683 -10.105 9.158 1.00 0.00 H new ATOM 0 HH12 ARG A 3 16.498 -11.613 9.584 1.00 0.00 H new ATOM 0 HH21 ARG A 3 18.251 -11.847 6.527 1.00 0.00 H new ATOM 0 HH22 ARG A 3 17.948 -12.598 8.098 1.00 0.00 H new ATOM 45 N LEU A 4 11.647 -9.420 3.622 1.00 0.00 N ATOM 46 CA LEU A 4 10.308 -9.979 3.545 1.00 0.00 C ATOM 47 C LEU A 4 10.132 -10.663 2.191 1.00 0.00 C ATOM 48 O LEU A 4 10.637 -10.168 1.183 1.00 0.00 O ATOM 49 CB LEU A 4 9.263 -8.867 3.727 1.00 0.00 C ATOM 50 CG LEU A 4 7.802 -9.306 3.619 1.00 0.00 C ATOM 51 CD1 LEU A 4 7.034 -8.903 4.868 1.00 0.00 C ATOM 52 CD2 LEU A 4 7.157 -8.711 2.376 1.00 0.00 C ATOM 0 H LEU A 4 11.735 -8.489 3.215 1.00 0.00 H new ATOM 0 HA LEU A 4 10.168 -10.712 4.339 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.414 -8.408 4.704 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.447 -8.095 2.980 1.00 0.00 H new ATOM 0 HG LEU A 4 7.772 -10.392 3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.996 -9.222 4.776 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.483 -9.377 5.740 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.071 -7.820 4.984 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.118 -9.034 2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.196 -7.623 2.431 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.694 -9.049 1.490 1.00 0.00 H new ATOM 64 N PRO A 5 9.488 -11.841 2.159 1.00 0.00 N ATOM 65 CA PRO A 5 9.294 -12.597 0.918 1.00 0.00 C ATOM 66 C PRO A 5 8.438 -11.829 -0.092 1.00 0.00 C ATOM 67 O PRO A 5 8.956 -11.050 -0.899 1.00 0.00 O ATOM 68 CB PRO A 5 8.586 -13.880 1.377 1.00 0.00 C ATOM 69 CG PRO A 5 8.019 -13.561 2.718 1.00 0.00 C ATOM 70 CD PRO A 5 8.942 -12.547 3.329 1.00 0.00 C ATOM 0 HA PRO A 5 10.235 -12.790 0.403 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.802 -14.168 0.677 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.284 -14.715 1.434 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.008 -13.164 2.629 1.00 0.00 H new ATOM 0 HG3 PRO A 5 7.957 -14.455 3.338 1.00 0.00 H new ATOM 0 HD2 PRO A 5 8.410 -11.869 3.996 1.00 0.00 H new ATOM 0 HD3 PRO A 5 9.728 -13.021 3.917 1.00 0.00 H new ATOM 78 N LYS A 6 7.129 -11.988 0.008 1.00 0.00 N ATOM 79 CA LYS A 6 6.203 -11.254 -0.837 1.00 0.00 C ATOM 80 C LYS A 6 4.804 -11.316 -0.252 1.00 0.00 C ATOM 81 O LYS A 6 4.437 -12.297 0.397 1.00 0.00 O ATOM 82 CB LYS A 6 6.201 -11.797 -2.275 1.00 0.00 C ATOM 83 CG LYS A 6 5.851 -13.278 -2.393 1.00 0.00 C ATOM 84 CD LYS A 6 4.405 -13.502 -2.833 1.00 0.00 C ATOM 85 CE LYS A 6 3.980 -12.553 -3.948 1.00 0.00 C ATOM 86 NZ LYS A 6 3.950 -13.223 -5.276 1.00 0.00 N ATOM 0 H LYS A 6 6.682 -12.623 0.670 1.00 0.00 H new ATOM 0 HA LYS A 6 6.533 -10.216 -0.874 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.490 -11.221 -2.866 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.186 -11.634 -2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.523 -13.751 -3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.015 -13.765 -1.432 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.287 -14.531 -3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.744 -13.371 -1.977 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.992 -12.151 -3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.667 -11.708 -3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.656 -12.540 -6.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.898 -13.584 -5.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.275 -14.014 -5.251 1.00 0.00 H new ATOM 100 N LEU A 7 4.025 -10.285 -0.512 1.00 0.00 N ATOM 101 CA LEU A 7 2.642 -10.230 -0.072 1.00 0.00 C ATOM 102 C LEU A 7 1.797 -9.610 -1.172 1.00 0.00 C ATOM 103 O LEU A 7 1.982 -9.907 -2.352 1.00 0.00 O ATOM 104 CB LEU A 7 2.505 -9.408 1.221 1.00 0.00 C ATOM 105 CG LEU A 7 2.459 -10.206 2.533 1.00 0.00 C ATOM 106 CD1 LEU A 7 1.786 -11.557 2.331 1.00 0.00 C ATOM 107 CD2 LEU A 7 3.857 -10.382 3.100 1.00 0.00 C ATOM 0 H LEU A 7 4.330 -9.463 -1.033 1.00 0.00 H new ATOM 0 HA LEU A 7 2.298 -11.243 0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.341 -8.711 1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.596 -8.810 1.152 1.00 0.00 H new ATOM 0 HG LEU A 7 1.864 -9.640 3.250 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.768 -12.099 3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.765 -11.406 1.980 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.342 -12.134 1.592 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.804 -10.950 4.029 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.476 -10.919 2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.296 -9.404 3.297 1.00 0.00 H new ATOM 119 N TYR A 8 0.909 -8.719 -0.781 1.00 0.00 N ATOM 120 CA TYR A 8 0.070 -8.000 -1.721 1.00 0.00 C ATOM 121 C TYR A 8 0.286 -6.510 -1.552 1.00 0.00 C ATOM 122 O TYR A 8 -0.233 -5.900 -0.619 1.00 0.00 O ATOM 123 CB TYR A 8 -1.399 -8.367 -1.510 1.00 0.00 C ATOM 124 CG TYR A 8 -1.655 -9.844 -1.676 1.00 0.00 C ATOM 125 CD1 TYR A 8 -1.324 -10.737 -0.669 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.197 -10.347 -2.847 1.00 0.00 C ATOM 127 CE1 TYR A 8 -1.526 -12.089 -0.820 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.403 -11.700 -3.009 1.00 0.00 C ATOM 129 CZ TYR A 8 -2.066 -12.570 -1.993 1.00 0.00 C ATOM 130 OH TYR A 8 -2.263 -13.920 -2.153 1.00 0.00 O ATOM 0 H TYR A 8 0.748 -8.472 0.195 1.00 0.00 H new ATOM 0 HA TYR A 8 0.342 -8.281 -2.738 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.707 -8.058 -0.511 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.014 -7.813 -2.219 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.900 -10.364 0.251 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -2.462 -9.669 -3.645 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.263 -12.770 -0.024 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -2.827 -12.078 -3.928 1.00 0.00 H new ATOM 0 HH TYR A 8 -2.652 -14.091 -3.036 1.00 0.00 H new ATOM 140 N LEU A 9 1.201 -5.980 -2.342 1.00 0.00 N ATOM 141 CA LEU A 9 1.620 -4.597 -2.210 1.00 0.00 C ATOM 142 C LEU A 9 0.546 -3.640 -2.715 1.00 0.00 C ATOM 143 O LEU A 9 0.102 -3.735 -3.863 1.00 0.00 O ATOM 144 CB LEU A 9 2.924 -4.375 -2.978 1.00 0.00 C ATOM 145 CG LEU A 9 3.628 -3.045 -2.711 1.00 0.00 C ATOM 146 CD1 LEU A 9 3.777 -2.801 -1.217 1.00 0.00 C ATOM 147 CD2 LEU A 9 4.986 -3.025 -3.393 1.00 0.00 C ATOM 0 H LEU A 9 1.672 -6.492 -3.088 1.00 0.00 H new ATOM 0 HA LEU A 9 1.781 -4.391 -1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.611 -5.185 -2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.713 -4.447 -4.045 1.00 0.00 H new ATOM 0 HG LEU A 9 3.017 -2.243 -3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.281 -1.849 -1.052 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.791 -2.775 -0.752 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.366 -3.604 -0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.478 -2.073 -3.196 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.600 -3.838 -3.005 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.855 -3.150 -4.468 1.00 0.00 H new ATOM 159 N CYS A 10 0.133 -2.730 -1.841 1.00 0.00 N ATOM 160 CA CYS A 10 -0.862 -1.729 -2.174 1.00 0.00 C ATOM 161 C CYS A 10 -0.365 -0.839 -3.314 1.00 0.00 C ATOM 162 O CYS A 10 -1.092 -0.592 -4.278 1.00 0.00 O ATOM 163 CB CYS A 10 -1.173 -0.906 -0.920 1.00 0.00 C ATOM 164 SG CYS A 10 -1.221 0.892 -1.178 1.00 0.00 S ATOM 0 H CYS A 10 0.480 -2.669 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.776 -2.214 -2.516 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.135 -1.227 -0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.423 -1.130 -0.161 1.00 0.00 H new ATOM 169 N GLU A 11 0.899 -0.406 -3.186 1.00 0.00 N ATOM 170 CA GLU A 11 1.605 0.424 -4.168 1.00 0.00 C ATOM 171 C GLU A 11 1.223 1.902 -4.049 1.00 0.00 C ATOM 172 O GLU A 11 1.987 2.782 -4.451 1.00 0.00 O ATOM 173 CB GLU A 11 1.385 -0.078 -5.598 1.00 0.00 C ATOM 174 CG GLU A 11 0.399 0.759 -6.374 1.00 0.00 C ATOM 175 CD GLU A 11 0.620 0.693 -7.864 1.00 0.00 C ATOM 176 OE1 GLU A 11 0.089 -0.238 -8.505 1.00 0.00 O ATOM 177 OE2 GLU A 11 1.331 1.563 -8.404 1.00 0.00 O ATOM 0 H GLU A 11 1.472 -0.631 -2.373 1.00 0.00 H new ATOM 0 HA GLU A 11 2.668 0.337 -3.941 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.339 -0.086 -6.125 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.031 -1.108 -5.565 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.613 0.424 -6.146 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.473 1.796 -6.046 1.00 0.00 H new ATOM 184 N PHE A 12 0.076 2.177 -3.443 1.00 0.00 N ATOM 185 CA PHE A 12 -0.360 3.550 -3.234 1.00 0.00 C ATOM 186 C PHE A 12 0.352 4.134 -2.022 1.00 0.00 C ATOM 187 O PHE A 12 1.048 5.142 -2.126 1.00 0.00 O ATOM 188 CB PHE A 12 -1.878 3.618 -3.044 1.00 0.00 C ATOM 189 CG PHE A 12 -2.665 3.025 -4.176 1.00 0.00 C ATOM 190 CD1 PHE A 12 -2.262 3.199 -5.490 1.00 0.00 C ATOM 191 CD2 PHE A 12 -3.816 2.296 -3.923 1.00 0.00 C ATOM 192 CE1 PHE A 12 -2.991 2.657 -6.530 1.00 0.00 C ATOM 193 CE2 PHE A 12 -4.550 1.752 -4.958 1.00 0.00 C ATOM 194 CZ PHE A 12 -4.137 1.932 -6.263 1.00 0.00 C ATOM 0 H PHE A 12 -0.567 1.469 -3.089 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.105 4.136 -4.117 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.141 3.100 -2.122 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.171 4.660 -2.919 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.367 3.765 -5.703 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.143 2.152 -2.904 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.666 2.799 -7.550 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.446 1.187 -4.747 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.709 1.507 -7.074 1.00 0.00 H new ATOM 204 N CYS A 13 0.298 3.409 -0.914 1.00 0.00 N ATOM 205 CA CYS A 13 1.070 3.771 0.261 1.00 0.00 C ATOM 206 C CYS A 13 2.144 2.719 0.505 1.00 0.00 C ATOM 207 O CYS A 13 2.953 2.834 1.427 1.00 0.00 O ATOM 208 CB CYS A 13 0.167 3.945 1.497 1.00 0.00 C ATOM 209 SG CYS A 13 -0.615 2.420 2.129 1.00 0.00 S ATOM 0 H CYS A 13 -0.271 2.569 -0.806 1.00 0.00 H new ATOM 0 HA CYS A 13 1.550 4.733 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.760 4.386 2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.619 4.660 1.252 1.00 0.00 H new ATOM 214 N LEU A 14 2.146 1.703 -0.362 1.00 0.00 N ATOM 215 CA LEU A 14 3.118 0.616 -0.305 1.00 0.00 C ATOM 216 C LEU A 14 2.986 -0.168 0.993 1.00 0.00 C ATOM 217 O LEU A 14 3.960 -0.379 1.716 1.00 0.00 O ATOM 218 CB LEU A 14 4.546 1.145 -0.475 1.00 0.00 C ATOM 219 CG LEU A 14 4.820 1.838 -1.810 1.00 0.00 C ATOM 220 CD1 LEU A 14 5.565 3.144 -1.585 1.00 0.00 C ATOM 221 CD2 LEU A 14 5.607 0.925 -2.737 1.00 0.00 C ATOM 0 H LEU A 14 1.472 1.614 -1.122 1.00 0.00 H new ATOM 0 HA LEU A 14 2.907 -0.061 -1.133 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.757 1.847 0.332 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.242 0.313 -0.364 1.00 0.00 H new ATOM 0 HG LEU A 14 3.865 2.062 -2.285 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.753 3.626 -2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.963 3.803 -0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.514 2.941 -1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.792 1.437 -3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.559 0.667 -2.272 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.036 0.015 -2.923 1.00 0.00 H new ATOM 233 N LYS A 15 1.782 -0.657 1.243 1.00 0.00 N ATOM 234 CA LYS A 15 1.526 -1.513 2.388 1.00 0.00 C ATOM 235 C LYS A 15 1.399 -2.955 1.919 1.00 0.00 C ATOM 236 O LYS A 15 0.926 -3.202 0.812 1.00 0.00 O ATOM 237 CB LYS A 15 0.244 -1.075 3.104 1.00 0.00 C ATOM 238 CG LYS A 15 0.214 -1.436 4.579 1.00 0.00 C ATOM 239 CD LYS A 15 1.237 -0.636 5.365 1.00 0.00 C ATOM 240 CE LYS A 15 0.570 0.306 6.354 1.00 0.00 C ATOM 241 NZ LYS A 15 1.302 1.595 6.474 1.00 0.00 N ATOM 0 H LYS A 15 0.963 -0.474 0.664 1.00 0.00 H new ATOM 0 HA LYS A 15 2.356 -1.432 3.090 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.132 0.004 3.001 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.612 -1.533 2.609 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.782 -1.250 4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.412 -2.501 4.699 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.899 -1.317 5.900 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.858 -0.062 4.677 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.455 0.499 6.037 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.516 -0.173 7.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.815 2.209 7.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.272 1.414 6.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.332 2.065 5.547 1.00 0.00 H new ATOM 255 N TYR A 16 1.882 -3.893 2.717 1.00 0.00 N ATOM 256 CA TYR A 16 1.830 -5.294 2.340 1.00 0.00 C ATOM 257 C TYR A 16 0.650 -5.982 3.001 1.00 0.00 C ATOM 258 O TYR A 16 0.614 -6.145 4.224 1.00 0.00 O ATOM 259 CB TYR A 16 3.128 -6.000 2.720 1.00 0.00 C ATOM 260 CG TYR A 16 4.269 -5.698 1.785 1.00 0.00 C ATOM 261 CD1 TYR A 16 4.277 -6.192 0.488 1.00 0.00 C ATOM 262 CD2 TYR A 16 5.340 -4.919 2.197 1.00 0.00 C ATOM 263 CE1 TYR A 16 5.321 -5.918 -0.370 1.00 0.00 C ATOM 264 CE2 TYR A 16 6.389 -4.639 1.345 1.00 0.00 C ATOM 265 CZ TYR A 16 6.374 -5.143 0.062 1.00 0.00 C ATOM 266 OH TYR A 16 7.415 -4.864 -0.793 1.00 0.00 O ATOM 0 H TYR A 16 2.312 -3.711 3.624 1.00 0.00 H new ATOM 0 HA TYR A 16 1.705 -5.350 1.259 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.410 -5.707 3.731 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.956 -7.076 2.736 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.453 -6.800 0.146 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.353 -4.525 3.202 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.313 -6.310 -1.376 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.215 -4.030 1.681 1.00 0.00 H new ATOM 0 HH TYR A 16 8.075 -4.305 -0.333 1.00 0.00 H new ATOM 276 N MET A 17 -0.320 -6.373 2.191 1.00 0.00 N ATOM 277 CA MET A 17 -1.509 -7.044 2.697 1.00 0.00 C ATOM 278 C MET A 17 -1.293 -8.546 2.678 1.00 0.00 C ATOM 279 O MET A 17 -0.497 -9.054 1.889 1.00 0.00 O ATOM 280 CB MET A 17 -2.757 -6.678 1.877 1.00 0.00 C ATOM 281 CG MET A 17 -2.747 -5.273 1.287 1.00 0.00 C ATOM 282 SD MET A 17 -2.246 -3.997 2.464 1.00 0.00 S ATOM 283 CE MET A 17 -3.564 -4.101 3.671 1.00 0.00 C ATOM 0 H MET A 17 -0.309 -6.238 1.180 1.00 0.00 H new ATOM 0 HA MET A 17 -1.678 -6.711 3.721 1.00 0.00 H new ATOM 0 HB2 MET A 17 -2.864 -7.397 1.065 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.636 -6.783 2.513 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.071 -5.252 0.432 1.00 0.00 H new ATOM 0 HG3 MET A 17 -3.743 -5.038 0.912 1.00 0.00 H new ATOM 0 HE1 MET A 17 -3.451 -3.302 4.403 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.526 -3.999 3.169 1.00 0.00 H new ATOM 0 HE3 MET A 17 -3.519 -5.066 4.177 1.00 0.00 H new ATOM 293 N LYS A 18 -1.933 -9.244 3.603 1.00 0.00 N ATOM 294 CA LYS A 18 -1.730 -10.676 3.756 1.00 0.00 C ATOM 295 C LYS A 18 -2.512 -11.460 2.711 1.00 0.00 C ATOM 296 O LYS A 18 -2.089 -12.534 2.284 1.00 0.00 O ATOM 297 CB LYS A 18 -2.144 -11.124 5.159 1.00 0.00 C ATOM 298 CG LYS A 18 -1.465 -10.343 6.272 1.00 0.00 C ATOM 299 CD LYS A 18 -0.468 -11.202 7.029 1.00 0.00 C ATOM 300 CE LYS A 18 0.951 -10.967 6.541 1.00 0.00 C ATOM 301 NZ LYS A 18 1.814 -10.381 7.599 1.00 0.00 N ATOM 0 H LYS A 18 -2.600 -8.840 4.261 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.669 -10.879 3.612 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.224 -11.020 5.260 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.913 -12.183 5.276 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.954 -9.477 5.851 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.218 -9.964 6.963 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.529 -10.980 8.094 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.726 -12.254 6.908 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.380 -11.911 6.205 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.932 -10.301 5.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.773 -10.237 7.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.420 -9.468 7.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.854 -11.028 8.412 1.00 0.00 H new ATOM 315 N SER A 19 -3.650 -10.919 2.299 1.00 0.00 N ATOM 316 CA SER A 19 -4.478 -11.567 1.294 1.00 0.00 C ATOM 317 C SER A 19 -5.042 -10.532 0.324 1.00 0.00 C ATOM 318 O SER A 19 -5.173 -9.355 0.671 1.00 0.00 O ATOM 319 CB SER A 19 -5.611 -12.349 1.965 1.00 0.00 C ATOM 320 OG SER A 19 -5.198 -12.865 3.225 1.00 0.00 O ATOM 0 H SER A 19 -4.020 -10.034 2.645 1.00 0.00 H new ATOM 0 HA SER A 19 -3.861 -12.267 0.730 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.476 -11.699 2.100 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.925 -13.168 1.318 1.00 0.00 H new ATOM 0 HG SER A 19 -5.939 -13.359 3.635 1.00 0.00 H new ATOM 326 N ARG A 20 -5.346 -10.968 -0.894 1.00 0.00 N ATOM 327 CA ARG A 20 -5.869 -10.074 -1.924 1.00 0.00 C ATOM 328 C ARG A 20 -7.255 -9.565 -1.546 1.00 0.00 C ATOM 329 O ARG A 20 -7.658 -8.480 -1.959 1.00 0.00 O ATOM 330 CB ARG A 20 -5.926 -10.780 -3.278 1.00 0.00 C ATOM 331 CG ARG A 20 -5.598 -9.868 -4.452 1.00 0.00 C ATOM 332 CD ARG A 20 -5.652 -10.615 -5.780 1.00 0.00 C ATOM 333 NE ARG A 20 -4.357 -11.193 -6.135 1.00 0.00 N ATOM 334 CZ ARG A 20 -4.040 -12.477 -5.952 1.00 0.00 C ATOM 335 NH1 ARG A 20 -4.956 -13.339 -5.517 1.00 0.00 N ATOM 336 NH2 ARG A 20 -2.816 -12.901 -6.228 1.00 0.00 N ATOM 0 H ARG A 20 -5.239 -11.937 -1.194 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.192 -9.223 -2.001 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.228 -11.617 -3.272 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.923 -11.197 -3.420 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.302 -9.036 -4.474 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.604 -9.442 -4.315 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.399 -11.407 -5.721 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.973 -9.933 -6.567 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.654 -10.579 -6.547 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.905 -13.020 -5.322 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.709 -14.319 -5.379 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.117 -12.247 -6.580 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.572 -13.882 -6.089 1.00 0.00 H new ATOM 350 N THR A 21 -7.956 -10.334 -0.725 1.00 0.00 N ATOM 351 CA THR A 21 -9.267 -9.949 -0.233 1.00 0.00 C ATOM 352 C THR A 21 -9.180 -8.654 0.573 1.00 0.00 C ATOM 353 O THR A 21 -9.932 -7.707 0.338 1.00 0.00 O ATOM 354 CB THR A 21 -9.836 -11.060 0.656 1.00 0.00 C ATOM 355 OG1 THR A 21 -8.763 -11.902 1.110 1.00 0.00 O ATOM 356 CG2 THR A 21 -10.850 -11.891 -0.110 1.00 0.00 C ATOM 0 H THR A 21 -7.632 -11.239 -0.383 1.00 0.00 H new ATOM 0 HA THR A 21 -9.922 -9.790 -1.089 1.00 0.00 H new ATOM 0 HB THR A 21 -10.337 -10.606 1.511 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.124 -12.613 1.680 1.00 0.00 H new ATOM 0 HG21 THR A 21 -11.242 -12.674 0.538 1.00 0.00 H new ATOM 0 HG22 THR A 21 -11.668 -11.252 -0.442 1.00 0.00 H new ATOM 0 HG23 THR A 21 -10.369 -12.344 -0.977 1.00 0.00 H new ATOM 364 N ILE A 22 -8.201 -8.608 1.470 1.00 0.00 N ATOM 365 CA ILE A 22 -7.943 -7.434 2.286 1.00 0.00 C ATOM 366 C ILE A 22 -7.440 -6.285 1.415 1.00 0.00 C ATOM 367 O ILE A 22 -7.899 -5.146 1.541 1.00 0.00 O ATOM 368 CB ILE A 22 -6.903 -7.761 3.381 1.00 0.00 C ATOM 369 CG1 ILE A 22 -7.547 -8.604 4.481 1.00 0.00 C ATOM 370 CG2 ILE A 22 -6.298 -6.494 3.965 1.00 0.00 C ATOM 371 CD1 ILE A 22 -6.962 -9.995 4.600 1.00 0.00 C ATOM 0 H ILE A 22 -7.565 -9.385 1.650 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.875 -7.132 2.764 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.096 -8.333 2.923 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -7.434 -8.089 5.435 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.616 -8.684 4.286 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.570 -6.758 4.732 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.803 -5.929 3.175 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.086 -5.885 4.407 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.468 -10.535 5.400 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.099 -10.529 3.660 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.898 -9.924 4.826 1.00 0.00 H new ATOM 382 N LEU A 23 -6.545 -6.613 0.488 1.00 0.00 N ATOM 383 CA LEU A 23 -6.000 -5.638 -0.451 1.00 0.00 C ATOM 384 C LEU A 23 -7.113 -4.994 -1.276 1.00 0.00 C ATOM 385 O LEU A 23 -7.084 -3.795 -1.556 1.00 0.00 O ATOM 386 CB LEU A 23 -4.988 -6.325 -1.372 1.00 0.00 C ATOM 387 CG LEU A 23 -4.457 -5.472 -2.525 1.00 0.00 C ATOM 388 CD1 LEU A 23 -3.382 -4.523 -2.033 1.00 0.00 C ATOM 389 CD2 LEU A 23 -3.897 -6.359 -3.618 1.00 0.00 C ATOM 0 H LEU A 23 -6.179 -7.557 0.367 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.500 -4.850 0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.142 -6.656 -0.770 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.452 -7.219 -1.789 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.284 -4.887 -2.928 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.016 -3.924 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.798 -3.866 -1.270 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.558 -5.096 -1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.522 -5.740 -4.433 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.082 -6.962 -3.216 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.683 -7.015 -3.993 1.00 0.00 H new ATOM 401 N GLN A 24 -8.111 -5.799 -1.622 1.00 0.00 N ATOM 402 CA GLN A 24 -9.247 -5.337 -2.407 1.00 0.00 C ATOM 403 C GLN A 24 -10.052 -4.282 -1.651 1.00 0.00 C ATOM 404 O GLN A 24 -10.711 -3.443 -2.261 1.00 0.00 O ATOM 405 CB GLN A 24 -10.148 -6.518 -2.770 1.00 0.00 C ATOM 406 CG GLN A 24 -10.409 -6.647 -4.259 1.00 0.00 C ATOM 407 CD GLN A 24 -11.444 -5.659 -4.751 1.00 0.00 C ATOM 408 OE1 GLN A 24 -12.636 -5.809 -4.483 1.00 0.00 O ATOM 409 NE2 GLN A 24 -10.994 -4.633 -5.457 1.00 0.00 N ATOM 0 H GLN A 24 -8.155 -6.786 -1.367 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.862 -4.880 -3.319 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.690 -7.439 -2.409 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.100 -6.411 -2.251 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.477 -6.494 -4.803 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.744 -7.660 -4.480 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.997 -4.549 -5.655 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.644 -3.927 -5.802 1.00 0.00 H new ATOM 418 N GLN A 25 -9.990 -4.320 -0.326 1.00 0.00 N ATOM 419 CA GLN A 25 -10.690 -3.338 0.494 1.00 0.00 C ATOM 420 C GLN A 25 -9.791 -2.133 0.726 1.00 0.00 C ATOM 421 O GLN A 25 -10.239 -0.990 0.688 1.00 0.00 O ATOM 422 CB GLN A 25 -11.110 -3.936 1.843 1.00 0.00 C ATOM 423 CG GLN A 25 -11.678 -5.345 1.757 1.00 0.00 C ATOM 424 CD GLN A 25 -12.694 -5.510 0.643 1.00 0.00 C ATOM 425 OE1 GLN A 25 -13.654 -4.750 0.536 1.00 0.00 O ATOM 426 NE2 GLN A 25 -12.485 -6.512 -0.196 1.00 0.00 N ATOM 0 H GLN A 25 -9.465 -5.017 0.202 1.00 0.00 H new ATOM 0 HA GLN A 25 -11.591 -3.032 -0.037 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -10.246 -3.946 2.507 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -11.855 -3.284 2.299 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -10.862 -6.051 1.603 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -12.146 -5.600 2.708 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -11.676 -7.120 -0.072 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -13.133 -6.676 -0.966 1.00 0.00 H new ATOM 435 N HIS A 26 -8.510 -2.412 0.943 1.00 0.00 N ATOM 436 CA HIS A 26 -7.516 -1.376 1.184 1.00 0.00 C ATOM 437 C HIS A 26 -7.452 -0.392 0.019 1.00 0.00 C ATOM 438 O HIS A 26 -7.315 0.816 0.218 1.00 0.00 O ATOM 439 CB HIS A 26 -6.138 -2.018 1.409 1.00 0.00 C ATOM 440 CG HIS A 26 -5.041 -1.027 1.646 1.00 0.00 C ATOM 441 ND1 HIS A 26 -4.588 -0.662 2.902 1.00 0.00 N ATOM 442 CD2 HIS A 26 -4.333 -0.280 0.758 1.00 0.00 C ATOM 443 CE1 HIS A 26 -3.648 0.283 2.739 1.00 0.00 C ATOM 444 NE2 HIS A 26 -3.470 0.537 1.465 1.00 0.00 N ATOM 0 H HIS A 26 -8.134 -3.360 0.956 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.808 -0.823 2.077 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -6.197 -2.692 2.264 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.885 -2.626 0.540 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.910 -1.043 3.792 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.428 -0.318 -0.317 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.114 0.766 3.544 1.00 0.00 H new ATOM 452 N MET A 27 -7.514 -0.918 -1.195 1.00 0.00 N ATOM 453 CA MET A 27 -7.385 -0.100 -2.396 1.00 0.00 C ATOM 454 C MET A 27 -8.534 0.892 -2.530 1.00 0.00 C ATOM 455 O MET A 27 -8.428 1.883 -3.249 1.00 0.00 O ATOM 456 CB MET A 27 -7.327 -0.996 -3.630 1.00 0.00 C ATOM 457 CG MET A 27 -5.935 -1.517 -3.938 1.00 0.00 C ATOM 458 SD MET A 27 -5.854 -2.366 -5.527 1.00 0.00 S ATOM 459 CE MET A 27 -4.080 -2.440 -5.769 1.00 0.00 C ATOM 0 H MET A 27 -7.653 -1.912 -1.377 1.00 0.00 H new ATOM 0 HA MET A 27 -6.460 0.471 -2.312 1.00 0.00 H new ATOM 0 HB2 MET A 27 -7.999 -1.842 -3.486 1.00 0.00 H new ATOM 0 HB3 MET A 27 -7.696 -0.439 -4.491 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.230 -0.685 -3.937 1.00 0.00 H new ATOM 0 HG3 MET A 27 -5.623 -2.200 -3.148 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.862 -2.939 -6.713 1.00 0.00 H new ATOM 0 HE2 MET A 27 -3.673 -1.429 -5.791 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.624 -2.997 -4.950 1.00 0.00 H new ATOM 469 N LYS A 28 -9.604 0.656 -1.789 1.00 0.00 N ATOM 470 CA LYS A 28 -10.750 1.547 -1.809 1.00 0.00 C ATOM 471 C LYS A 28 -10.454 2.817 -1.025 1.00 0.00 C ATOM 472 O LYS A 28 -10.739 3.922 -1.488 1.00 0.00 O ATOM 473 CB LYS A 28 -11.982 0.853 -1.232 1.00 0.00 C ATOM 474 CG LYS A 28 -12.958 0.384 -2.291 1.00 0.00 C ATOM 475 CD LYS A 28 -12.578 -0.985 -2.822 1.00 0.00 C ATOM 476 CE LYS A 28 -13.768 -1.928 -2.814 1.00 0.00 C ATOM 477 NZ LYS A 28 -13.385 -3.309 -3.203 1.00 0.00 N ATOM 0 H LYS A 28 -9.702 -0.146 -1.166 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.953 1.814 -2.846 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.663 -0.003 -0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.493 1.538 -0.555 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.963 0.348 -1.872 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.981 1.101 -3.111 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.193 -0.890 -3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.775 -1.403 -2.215 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -14.213 -1.942 -1.819 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.530 -1.556 -3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.013 -3.990 -2.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.473 -3.416 -4.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.401 -3.490 -2.919 1.00 0.00 H new ATOM 491 N LYS A 29 -9.910 2.662 0.176 1.00 0.00 N ATOM 492 CA LYS A 29 -9.618 3.813 1.020 1.00 0.00 C ATOM 493 C LYS A 29 -8.352 4.519 0.556 1.00 0.00 C ATOM 494 O LYS A 29 -8.283 5.747 0.563 1.00 0.00 O ATOM 495 CB LYS A 29 -9.490 3.409 2.496 1.00 0.00 C ATOM 496 CG LYS A 29 -8.771 2.092 2.720 1.00 0.00 C ATOM 497 CD LYS A 29 -7.368 2.305 3.272 1.00 0.00 C ATOM 498 CE LYS A 29 -7.399 2.773 4.718 1.00 0.00 C ATOM 499 NZ LYS A 29 -6.213 3.598 5.062 1.00 0.00 N ATOM 0 H LYS A 29 -9.664 1.760 0.584 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.456 4.504 0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.959 4.196 3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.487 3.344 2.931 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.345 1.477 3.413 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.713 1.544 1.780 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.804 1.375 3.202 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.845 3.041 2.662 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.306 3.352 4.892 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.442 1.907 5.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.274 3.896 6.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.348 3.038 4.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.185 4.438 4.450 1.00 0.00 H new ATOM 513 N CYS A 30 -7.374 3.741 0.118 1.00 0.00 N ATOM 514 CA CYS A 30 -6.110 4.289 -0.349 1.00 0.00 C ATOM 515 C CYS A 30 -6.282 5.012 -1.685 1.00 0.00 C ATOM 516 O CYS A 30 -5.569 5.971 -1.981 1.00 0.00 O ATOM 517 CB CYS A 30 -5.067 3.180 -0.470 1.00 0.00 C ATOM 518 SG CYS A 30 -3.387 3.699 0.008 1.00 0.00 S ATOM 0 H CYS A 30 -7.432 2.724 0.076 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.764 5.019 0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -5.369 2.339 0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -5.048 2.822 -1.499 1.00 0.00 H new ATOM 523 N GLY A 31 -7.269 4.582 -2.462 1.00 0.00 N ATOM 524 CA GLY A 31 -7.560 5.240 -3.720 1.00 0.00 C ATOM 525 C GLY A 31 -8.229 6.584 -3.509 1.00 0.00 C ATOM 526 O GLY A 31 -8.286 7.418 -4.416 1.00 0.00 O ATOM 0 H GLY A 31 -7.872 3.789 -2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.636 5.378 -4.281 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.207 4.602 -4.323 1.00 0.00 H new ATOM 530 N TRP A 32 -8.699 6.805 -2.290 1.00 0.00 N ATOM 531 CA TRP A 32 -9.328 8.062 -1.927 1.00 0.00 C ATOM 532 C TRP A 32 -8.343 8.953 -1.184 1.00 0.00 C ATOM 533 O TRP A 32 -7.859 9.947 -1.728 1.00 0.00 O ATOM 534 CB TRP A 32 -10.562 7.810 -1.062 1.00 0.00 C ATOM 535 CG TRP A 32 -11.823 7.736 -1.859 1.00 0.00 C ATOM 536 CD1 TRP A 32 -12.394 6.614 -2.383 1.00 0.00 C ATOM 537 CD2 TRP A 32 -12.664 8.829 -2.242 1.00 0.00 C ATOM 538 NE1 TRP A 32 -13.541 6.940 -3.058 1.00 0.00 N ATOM 539 CE2 TRP A 32 -13.725 8.295 -2.990 1.00 0.00 C ATOM 540 CE3 TRP A 32 -12.620 10.209 -2.023 1.00 0.00 C ATOM 541 CZ2 TRP A 32 -14.737 9.090 -3.520 1.00 0.00 C ATOM 542 CZ3 TRP A 32 -13.625 10.998 -2.550 1.00 0.00 C ATOM 543 CH2 TRP A 32 -14.670 10.437 -3.292 1.00 0.00 C ATOM 0 H TRP A 32 -8.655 6.124 -1.532 1.00 0.00 H new ATOM 0 HA TRP A 32 -9.638 8.568 -2.841 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -10.430 6.878 -0.512 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -10.651 8.606 -0.323 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -12.000 5.614 -2.281 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -14.157 6.281 -3.534 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -11.816 10.650 -1.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -15.546 8.659 -4.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -13.603 12.065 -2.386 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -15.439 11.080 -3.693 1.00 0.00 H new ATOM 554 N PHE A 33 -8.010 8.560 0.035 1.00 0.00 N ATOM 555 CA PHE A 33 -7.063 9.303 0.849 1.00 0.00 C ATOM 556 C PHE A 33 -6.238 8.347 1.696 1.00 0.00 C ATOM 557 O PHE A 33 -5.079 8.077 1.326 1.00 0.00 O ATOM 558 CB PHE A 33 -7.797 10.299 1.747 1.00 0.00 C ATOM 559 CG PHE A 33 -7.342 11.717 1.566 1.00 0.00 C ATOM 560 CD1 PHE A 33 -7.625 12.407 0.400 1.00 0.00 C ATOM 561 CD2 PHE A 33 -6.630 12.361 2.563 1.00 0.00 C ATOM 562 CE1 PHE A 33 -7.205 13.711 0.232 1.00 0.00 C ATOM 563 CE2 PHE A 33 -6.207 13.665 2.400 1.00 0.00 C ATOM 564 CZ PHE A 33 -6.495 14.340 1.232 1.00 0.00 C ATOM 565 OXT PHE A 33 -6.762 7.846 2.713 1.00 0.00 O ATOM 0 H PHE A 33 -8.385 7.725 0.484 1.00 0.00 H new ATOM 0 HA PHE A 33 -6.396 9.856 0.188 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -8.866 10.240 1.543 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -7.655 10.010 2.788 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -8.181 11.920 -0.387 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -6.403 11.837 3.480 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -7.433 14.238 -0.683 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -5.652 14.156 3.186 1.00 0.00 H new ATOM 0 HZ PHE A 33 -6.165 15.360 1.101 1.00 0.00 H new TER 575 PHE A 33 HETATM 576 ZN ZN A 34 -2.233 1.830 0.633 1.00 0.00 ZN