USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 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 29 HIS HE2 : A 29 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -60:sc= 0.338 USER MOD Single : A 6 SER OG : rot 15:sc= 0.255! USER MOD Single : A 10 MET CE :methyl -145:sc= -7.53! (180deg=-11.5!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot -15:sc= -3.77! USER MOD Single : A 18 TYR OH : rot 158:sc= -0.801 USER MOD Single : A 20 MET CE :methyl 151:sc= 0 (180deg=-0.0963) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.0893 K(o=0.089,f=-6.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -2.99! K(o=-3!,f=-2.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.211 -26.422 1.977 1.00 0.00 N ATOM 2 CA GLY A 1 1.733 -25.381 2.843 1.00 0.00 C ATOM 3 C GLY A 1 0.838 -24.159 2.886 1.00 0.00 C ATOM 4 O GLY A 1 -0.244 -24.194 3.470 1.00 0.00 O ATOM 0 H1 GLY A 1 1.859 -27.235 1.982 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.276 -26.722 2.320 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.123 -26.056 1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.850 -25.777 3.852 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.725 -25.089 2.498 1.00 0.00 H new ATOM 8 N SER A 2 1.291 -23.073 2.267 1.00 0.00 N ATOM 9 CA SER A 2 0.526 -21.832 2.241 1.00 0.00 C ATOM 10 C SER A 2 -0.218 -21.680 0.918 1.00 0.00 C ATOM 11 O SER A 2 -0.259 -20.596 0.337 1.00 0.00 O ATOM 12 CB SER A 2 1.452 -20.633 2.459 1.00 0.00 C ATOM 13 OG SER A 2 2.512 -20.630 1.520 1.00 0.00 O ATOM 0 H SER A 2 2.184 -23.028 1.777 1.00 0.00 H new ATOM 0 HA SER A 2 -0.206 -21.868 3.048 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.882 -19.708 2.371 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.858 -20.662 3.470 1.00 0.00 H new ATOM 0 HG SER A 2 3.088 -19.853 1.679 1.00 0.00 H new ATOM 19 N SER A 3 -0.806 -22.776 0.448 1.00 0.00 N ATOM 20 CA SER A 3 -1.547 -22.767 -0.808 1.00 0.00 C ATOM 21 C SER A 3 -2.897 -23.458 -0.648 1.00 0.00 C ATOM 22 O SER A 3 -3.008 -24.673 -0.804 1.00 0.00 O ATOM 23 CB SER A 3 -0.736 -23.456 -1.907 1.00 0.00 C ATOM 24 OG SER A 3 -1.388 -23.354 -3.162 1.00 0.00 O ATOM 0 H SER A 3 -0.784 -23.681 0.918 1.00 0.00 H new ATOM 0 HA SER A 3 -1.722 -21.729 -1.091 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.254 -23.004 -1.970 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.592 -24.506 -1.653 1.00 0.00 H new ATOM 0 HG SER A 3 -0.849 -23.801 -3.848 1.00 0.00 H new ATOM 30 N GLY A 4 -3.924 -22.672 -0.334 1.00 0.00 N ATOM 31 CA GLY A 4 -5.254 -23.225 -0.157 1.00 0.00 C ATOM 32 C GLY A 4 -6.300 -22.491 -0.971 1.00 0.00 C ATOM 33 O GLY A 4 -7.156 -21.801 -0.418 1.00 0.00 O ATOM 0 H GLY A 4 -3.858 -21.663 -0.199 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.248 -24.277 -0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.524 -23.183 0.898 1.00 0.00 H new ATOM 37 N SER A 5 -6.230 -22.637 -2.291 1.00 0.00 N ATOM 38 CA SER A 5 -7.176 -21.978 -3.184 1.00 0.00 C ATOM 39 C SER A 5 -7.424 -20.538 -2.745 1.00 0.00 C ATOM 40 O SER A 5 -8.559 -20.062 -2.751 1.00 0.00 O ATOM 41 CB SER A 5 -8.498 -22.747 -3.220 1.00 0.00 C ATOM 42 OG SER A 5 -9.342 -22.262 -4.250 1.00 0.00 O ATOM 0 H SER A 5 -5.528 -23.206 -2.765 1.00 0.00 H new ATOM 0 HA SER A 5 -6.744 -21.966 -4.185 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.301 -23.808 -3.376 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.003 -22.654 -2.258 1.00 0.00 H new ATOM 0 HG SER A 5 -9.535 -21.314 -4.095 1.00 0.00 H new ATOM 48 N SER A 6 -6.352 -19.848 -2.365 1.00 0.00 N ATOM 49 CA SER A 6 -6.453 -18.464 -1.919 1.00 0.00 C ATOM 50 C SER A 6 -6.051 -17.503 -3.034 1.00 0.00 C ATOM 51 O SER A 6 -5.004 -17.663 -3.659 1.00 0.00 O ATOM 52 CB SER A 6 -5.569 -18.236 -0.691 1.00 0.00 C ATOM 53 OG SER A 6 -4.198 -18.199 -1.050 1.00 0.00 O ATOM 0 H SER A 6 -5.404 -20.226 -2.357 1.00 0.00 H new ATOM 0 HA SER A 6 -7.492 -18.269 -1.652 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.847 -17.300 -0.207 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.737 -19.032 0.035 1.00 0.00 H new ATOM 0 HG SER A 6 -4.117 -18.093 -2.021 1.00 0.00 H new ATOM 59 N GLY A 7 -6.894 -16.504 -3.279 1.00 0.00 N ATOM 60 CA GLY A 7 -6.610 -15.532 -4.318 1.00 0.00 C ATOM 61 C GLY A 7 -7.784 -14.610 -4.586 1.00 0.00 C ATOM 62 O GLY A 7 -8.205 -14.447 -5.731 1.00 0.00 O ATOM 0 H GLY A 7 -7.768 -16.351 -2.776 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.744 -14.937 -4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.345 -16.054 -5.237 1.00 0.00 H new ATOM 66 N ARG A 8 -8.314 -14.008 -3.527 1.00 0.00 N ATOM 67 CA ARG A 8 -9.448 -13.100 -3.653 1.00 0.00 C ATOM 68 C ARG A 8 -9.178 -11.787 -2.923 1.00 0.00 C ATOM 69 O ARG A 8 -9.666 -11.569 -1.815 1.00 0.00 O ATOM 70 CB ARG A 8 -10.715 -13.753 -3.097 1.00 0.00 C ATOM 71 CG ARG A 8 -11.123 -15.017 -3.835 1.00 0.00 C ATOM 72 CD ARG A 8 -11.887 -15.970 -2.928 1.00 0.00 C ATOM 73 NE ARG A 8 -10.996 -16.880 -2.214 1.00 0.00 N ATOM 74 CZ ARG A 8 -11.328 -17.502 -1.089 1.00 0.00 C ATOM 75 NH1 ARG A 8 -12.525 -17.313 -0.552 1.00 0.00 N ATOM 76 NH2 ARG A 8 -10.462 -18.315 -0.498 1.00 0.00 N ATOM 0 H ARG A 8 -7.977 -14.132 -2.572 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.592 -12.884 -4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -10.559 -13.991 -2.045 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.534 -13.035 -3.143 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.742 -14.755 -4.693 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.235 -15.516 -4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.471 -15.396 -2.209 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.594 -16.548 -3.523 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.067 -17.047 -2.601 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.194 -16.689 -1.003 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.778 -17.792 0.312 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.540 -18.463 -0.908 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.718 -18.792 0.366 1.00 0.00 H new ATOM 90 N ALA A 9 -8.395 -10.917 -3.553 1.00 0.00 N ATOM 91 CA ALA A 9 -8.061 -9.626 -2.965 1.00 0.00 C ATOM 92 C ALA A 9 -7.256 -8.772 -3.939 1.00 0.00 C ATOM 93 O ALA A 9 -6.848 -9.241 -5.001 1.00 0.00 O ATOM 94 CB ALA A 9 -7.289 -9.820 -1.668 1.00 0.00 C ATOM 0 H ALA A 9 -7.980 -11.083 -4.470 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.992 -9.103 -2.746 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.046 -8.847 -1.240 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.899 -10.385 -0.963 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.368 -10.367 -1.871 1.00 0.00 H new ATOM 100 N MET A 10 -7.031 -7.515 -3.570 1.00 0.00 N ATOM 101 CA MET A 10 -6.274 -6.595 -4.411 1.00 0.00 C ATOM 102 C MET A 10 -4.817 -6.523 -3.964 1.00 0.00 C ATOM 103 O MET A 10 -4.520 -6.105 -2.845 1.00 0.00 O ATOM 104 CB MET A 10 -6.901 -5.200 -4.372 1.00 0.00 C ATOM 105 CG MET A 10 -6.703 -4.409 -5.655 1.00 0.00 C ATOM 106 SD MET A 10 -4.966 -4.243 -6.107 1.00 0.00 S ATOM 107 CE MET A 10 -4.275 -3.618 -4.577 1.00 0.00 C ATOM 0 H MET A 10 -7.362 -7.110 -2.694 1.00 0.00 H new ATOM 0 HA MET A 10 -6.304 -6.970 -5.434 1.00 0.00 H new ATOM 0 HB2 MET A 10 -7.969 -5.296 -4.175 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.472 -4.641 -3.540 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.240 -4.900 -6.466 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.140 -3.417 -5.537 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.471 -2.917 -4.801 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.053 -3.109 -4.008 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.880 -4.448 -3.990 1.00 0.00 H new ATOM 117 N LYS A 11 -3.912 -6.934 -4.846 1.00 0.00 N ATOM 118 CA LYS A 11 -2.486 -6.915 -4.543 1.00 0.00 C ATOM 119 C LYS A 11 -1.879 -5.553 -4.864 1.00 0.00 C ATOM 120 O LYS A 11 -1.948 -5.084 -6.001 1.00 0.00 O ATOM 121 CB LYS A 11 -1.761 -8.007 -5.333 1.00 0.00 C ATOM 122 CG LYS A 11 -0.387 -8.346 -4.783 1.00 0.00 C ATOM 123 CD LYS A 11 0.248 -9.500 -5.541 1.00 0.00 C ATOM 124 CE LYS A 11 1.654 -9.791 -5.037 1.00 0.00 C ATOM 125 NZ LYS A 11 2.662 -8.881 -5.649 1.00 0.00 N ATOM 0 H LYS A 11 -4.141 -7.284 -5.776 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.365 -7.105 -3.477 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.374 -8.908 -5.337 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.659 -7.686 -6.370 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.258 -7.469 -4.846 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.470 -8.605 -3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.370 -10.391 -5.433 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.283 -9.263 -6.604 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.680 -9.685 -3.952 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.914 -10.825 -5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.607 -9.111 -5.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.655 -9.000 -6.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.429 -7.895 -5.413 1.00 0.00 H new ATOM 139 N CYS A 12 -1.283 -4.923 -3.857 1.00 0.00 N ATOM 140 CA CYS A 12 -0.663 -3.616 -4.032 1.00 0.00 C ATOM 141 C CYS A 12 0.470 -3.683 -5.052 1.00 0.00 C ATOM 142 O CYS A 12 1.307 -4.586 -5.029 1.00 0.00 O ATOM 143 CB CYS A 12 -0.130 -3.098 -2.695 1.00 0.00 C ATOM 144 SG CYS A 12 0.480 -1.382 -2.752 1.00 0.00 S ATOM 0 H CYS A 12 -1.217 -5.297 -2.911 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.423 -2.928 -4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.922 -3.166 -1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.678 -3.749 -2.362 1.00 0.00 H new ATOM 149 N PRO A 13 0.500 -2.705 -5.970 1.00 0.00 N ATOM 150 CA PRO A 13 1.525 -2.631 -7.015 1.00 0.00 C ATOM 151 C PRO A 13 2.899 -2.280 -6.455 1.00 0.00 C ATOM 152 O PRO A 13 3.892 -2.268 -7.182 1.00 0.00 O ATOM 153 CB PRO A 13 1.019 -1.512 -7.929 1.00 0.00 C ATOM 154 CG PRO A 13 0.166 -0.662 -7.052 1.00 0.00 C ATOM 155 CD PRO A 13 -0.466 -1.597 -6.058 1.00 0.00 C ATOM 0 HA PRO A 13 1.660 -3.586 -7.522 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.846 -0.941 -8.350 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.449 -1.913 -8.767 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.761 0.099 -6.548 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.593 -0.139 -7.634 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.614 -1.116 -5.091 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.443 -1.942 -6.396 1.00 0.00 H new ATOM 163 N TYR A 14 2.949 -1.994 -5.158 1.00 0.00 N ATOM 164 CA TYR A 14 4.201 -1.641 -4.501 1.00 0.00 C ATOM 165 C TYR A 14 4.579 -2.682 -3.452 1.00 0.00 C ATOM 166 O TYR A 14 5.702 -3.188 -3.438 1.00 0.00 O ATOM 167 CB TYR A 14 4.088 -0.262 -3.849 1.00 0.00 C ATOM 168 CG TYR A 14 4.079 0.878 -4.842 1.00 0.00 C ATOM 169 CD1 TYR A 14 2.890 1.322 -5.409 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.258 1.512 -5.214 1.00 0.00 C ATOM 171 CE1 TYR A 14 2.877 2.363 -6.317 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.254 2.555 -6.120 1.00 0.00 C ATOM 173 CZ TYR A 14 4.061 2.976 -6.669 1.00 0.00 C ATOM 174 OH TYR A 14 4.053 4.014 -7.573 1.00 0.00 O ATOM 0 H TYR A 14 2.136 -2.000 -4.542 1.00 0.00 H new ATOM 0 HA TYR A 14 4.984 -1.615 -5.259 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.174 -0.223 -3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.921 -0.126 -3.160 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.961 0.845 -5.135 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.194 1.184 -4.787 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.944 2.695 -6.749 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.180 3.038 -6.397 1.00 0.00 H new ATOM 0 HH TYR A 14 3.193 4.033 -8.042 1.00 0.00 H new ATOM 184 N CYS A 15 3.632 -2.999 -2.575 1.00 0.00 N ATOM 185 CA CYS A 15 3.863 -3.980 -1.522 1.00 0.00 C ATOM 186 C CYS A 15 3.037 -5.241 -1.762 1.00 0.00 C ATOM 187 O CYS A 15 2.370 -5.372 -2.788 1.00 0.00 O ATOM 188 CB CYS A 15 3.517 -3.384 -0.156 1.00 0.00 C ATOM 189 SG CYS A 15 1.736 -3.100 0.102 1.00 0.00 S ATOM 0 H CYS A 15 2.697 -2.590 -2.573 1.00 0.00 H new ATOM 0 HA CYS A 15 4.919 -4.250 -1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.884 -4.052 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.045 -2.438 -0.040 1.00 0.00 H new ATOM 194 N ASP A 16 3.088 -6.165 -0.810 1.00 0.00 N ATOM 195 CA ASP A 16 2.344 -7.415 -0.917 1.00 0.00 C ATOM 196 C ASP A 16 1.003 -7.312 -0.198 1.00 0.00 C ATOM 197 O ASP A 16 0.042 -7.996 -0.553 1.00 0.00 O ATOM 198 CB ASP A 16 3.161 -8.571 -0.336 1.00 0.00 C ATOM 199 CG ASP A 16 3.153 -8.581 1.180 1.00 0.00 C ATOM 200 OD1 ASP A 16 2.090 -8.873 1.766 1.00 0.00 O ATOM 201 OD2 ASP A 16 4.211 -8.297 1.780 1.00 0.00 O ATOM 0 H ASP A 16 3.637 -6.073 0.045 1.00 0.00 H new ATOM 0 HA ASP A 16 2.156 -7.608 -1.973 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.762 -9.516 -0.705 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.189 -8.500 -0.691 1.00 0.00 H new ATOM 206 N PHE A 17 0.945 -6.455 0.816 1.00 0.00 N ATOM 207 CA PHE A 17 -0.279 -6.264 1.587 1.00 0.00 C ATOM 208 C PHE A 17 -1.479 -6.078 0.664 1.00 0.00 C ATOM 209 O PHE A 17 -1.531 -5.131 -0.122 1.00 0.00 O ATOM 210 CB PHE A 17 -0.140 -5.054 2.512 1.00 0.00 C ATOM 211 CG PHE A 17 0.516 -5.375 3.825 1.00 0.00 C ATOM 212 CD1 PHE A 17 -0.198 -5.994 4.838 1.00 0.00 C ATOM 213 CD2 PHE A 17 1.847 -5.058 4.045 1.00 0.00 C ATOM 214 CE1 PHE A 17 0.403 -6.290 6.047 1.00 0.00 C ATOM 215 CE2 PHE A 17 2.453 -5.352 5.252 1.00 0.00 C ATOM 216 CZ PHE A 17 1.731 -5.970 6.254 1.00 0.00 C ATOM 0 H PHE A 17 1.731 -5.882 1.123 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.442 -7.157 2.191 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.440 -4.283 2.004 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.129 -4.636 2.702 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.236 -6.248 4.681 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.417 -4.576 3.265 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.165 -6.771 6.829 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.491 -5.099 5.411 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.203 -6.203 7.197 1.00 0.00 H new ATOM 226 N TYR A 18 -2.442 -6.988 0.765 1.00 0.00 N ATOM 227 CA TYR A 18 -3.641 -6.927 -0.062 1.00 0.00 C ATOM 228 C TYR A 18 -4.717 -6.072 0.601 1.00 0.00 C ATOM 229 O TYR A 18 -4.630 -5.753 1.787 1.00 0.00 O ATOM 230 CB TYR A 18 -4.180 -8.335 -0.321 1.00 0.00 C ATOM 231 CG TYR A 18 -3.264 -9.186 -1.172 1.00 0.00 C ATOM 232 CD1 TYR A 18 -2.074 -9.687 -0.659 1.00 0.00 C ATOM 233 CD2 TYR A 18 -3.589 -9.488 -2.489 1.00 0.00 C ATOM 234 CE1 TYR A 18 -1.234 -10.465 -1.432 1.00 0.00 C ATOM 235 CE2 TYR A 18 -2.756 -10.267 -3.269 1.00 0.00 C ATOM 236 CZ TYR A 18 -1.580 -10.752 -2.736 1.00 0.00 C ATOM 237 OH TYR A 18 -0.746 -11.527 -3.511 1.00 0.00 O ATOM 0 H TYR A 18 -2.415 -7.776 1.412 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.372 -6.468 -1.013 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.343 -8.834 0.634 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.151 -8.259 -0.811 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.801 -9.464 0.362 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.508 -9.107 -2.910 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.312 -10.846 -1.018 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.024 -10.495 -4.290 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.258 -11.925 -4.245 1.00 0.00 H new ATOM 247 N PHE A 19 -5.733 -5.706 -0.173 1.00 0.00 N ATOM 248 CA PHE A 19 -6.828 -4.888 0.337 1.00 0.00 C ATOM 249 C PHE A 19 -8.162 -5.615 0.194 1.00 0.00 C ATOM 250 O PHE A 19 -8.307 -6.511 -0.637 1.00 0.00 O ATOM 251 CB PHE A 19 -6.881 -3.550 -0.403 1.00 0.00 C ATOM 252 CG PHE A 19 -6.023 -2.486 0.220 1.00 0.00 C ATOM 253 CD1 PHE A 19 -4.660 -2.446 -0.025 1.00 0.00 C ATOM 254 CD2 PHE A 19 -6.580 -1.527 1.050 1.00 0.00 C ATOM 255 CE1 PHE A 19 -3.867 -1.468 0.547 1.00 0.00 C ATOM 256 CE2 PHE A 19 -5.793 -0.546 1.624 1.00 0.00 C ATOM 257 CZ PHE A 19 -4.435 -0.517 1.373 1.00 0.00 C ATOM 0 H PHE A 19 -5.821 -5.963 -1.156 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.647 -4.702 1.396 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.565 -3.702 -1.435 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.913 -3.201 -0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.212 -3.187 -0.670 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -7.641 -1.546 1.251 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.806 -1.448 0.348 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -6.240 0.197 2.268 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.818 0.248 1.822 1.00 0.00 H new ATOM 267 N MET A 20 -9.133 -5.222 1.012 1.00 0.00 N ATOM 268 CA MET A 20 -10.456 -5.835 0.977 1.00 0.00 C ATOM 269 C MET A 20 -11.380 -5.079 0.028 1.00 0.00 C ATOM 270 O MET A 20 -12.099 -5.684 -0.768 1.00 0.00 O ATOM 271 CB MET A 20 -11.063 -5.869 2.380 1.00 0.00 C ATOM 272 CG MET A 20 -11.250 -4.492 2.995 1.00 0.00 C ATOM 273 SD MET A 20 -12.020 -4.557 4.624 1.00 0.00 S ATOM 274 CE MET A 20 -13.755 -4.528 4.180 1.00 0.00 C ATOM 0 H MET A 20 -9.029 -4.482 1.707 1.00 0.00 H new ATOM 0 HA MET A 20 -10.347 -6.856 0.612 1.00 0.00 H new ATOM 0 HB2 MET A 20 -12.029 -6.373 2.337 1.00 0.00 H new ATOM 0 HB3 MET A 20 -10.422 -6.464 3.030 1.00 0.00 H new ATOM 0 HG2 MET A 20 -10.281 -4.000 3.075 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.863 -3.882 2.332 1.00 0.00 H new ATOM 0 HE1 MET A 20 -14.334 -5.056 4.938 1.00 0.00 H new ATOM 0 HE2 MET A 20 -14.097 -3.495 4.116 1.00 0.00 H new ATOM 0 HE3 MET A 20 -13.892 -5.016 3.215 1.00 0.00 H new ATOM 284 N LYS A 21 -11.357 -3.754 0.118 1.00 0.00 N ATOM 285 CA LYS A 21 -12.192 -2.914 -0.733 1.00 0.00 C ATOM 286 C LYS A 21 -11.338 -2.091 -1.692 1.00 0.00 C ATOM 287 O LYS A 21 -10.277 -1.591 -1.320 1.00 0.00 O ATOM 288 CB LYS A 21 -13.056 -1.985 0.123 1.00 0.00 C ATOM 289 CG LYS A 21 -14.317 -2.644 0.653 1.00 0.00 C ATOM 290 CD LYS A 21 -15.001 -1.779 1.699 1.00 0.00 C ATOM 291 CE LYS A 21 -16.294 -2.413 2.188 1.00 0.00 C ATOM 292 NZ LYS A 21 -17.213 -1.406 2.788 1.00 0.00 N ATOM 0 H LYS A 21 -10.769 -3.238 0.772 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.840 -3.565 -1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.464 -1.624 0.964 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.333 -1.113 -0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.005 -2.832 -0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.068 -3.612 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.328 -1.626 2.543 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.213 -0.796 1.278 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.793 -2.909 1.355 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.065 -3.181 2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -18.083 -1.877 3.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.747 -0.950 3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.452 -0.686 2.076 1.00 0.00 H new ATOM 306 N ASN A 22 -11.809 -1.954 -2.928 1.00 0.00 N ATOM 307 CA ASN A 22 -11.087 -1.191 -3.940 1.00 0.00 C ATOM 308 C ASN A 22 -11.670 0.212 -4.080 1.00 0.00 C ATOM 309 O ASN A 22 -12.720 0.401 -4.694 1.00 0.00 O ATOM 310 CB ASN A 22 -11.140 -1.914 -5.287 1.00 0.00 C ATOM 311 CG ASN A 22 -12.560 -2.145 -5.765 1.00 0.00 C ATOM 312 OD1 ASN A 22 -13.459 -2.414 -4.968 1.00 0.00 O ATOM 313 ND2 ASN A 22 -12.769 -2.040 -7.072 1.00 0.00 N ATOM 0 H ASN A 22 -12.686 -2.361 -3.252 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.048 -1.104 -3.623 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -10.600 -1.329 -6.031 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -10.628 -2.872 -5.202 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.705 -2.184 -7.452 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.994 -1.815 -7.696 1.00 0.00 H new ATOM 320 N GLY A 23 -10.980 1.194 -3.507 1.00 0.00 N ATOM 321 CA GLY A 23 -11.443 2.567 -3.580 1.00 0.00 C ATOM 322 C GLY A 23 -10.411 3.555 -3.076 1.00 0.00 C ATOM 323 O GLY A 23 -9.215 3.262 -3.063 1.00 0.00 O ATOM 0 H GLY A 23 -10.109 1.063 -2.994 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.697 2.807 -4.612 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.357 2.671 -2.995 1.00 0.00 H new ATOM 327 N SER A 24 -10.872 4.731 -2.660 1.00 0.00 N ATOM 328 CA SER A 24 -9.979 5.768 -2.157 1.00 0.00 C ATOM 329 C SER A 24 -9.021 5.201 -1.114 1.00 0.00 C ATOM 330 O SER A 24 -7.825 5.494 -1.128 1.00 0.00 O ATOM 331 CB SER A 24 -10.787 6.918 -1.553 1.00 0.00 C ATOM 332 OG SER A 24 -11.087 7.899 -2.531 1.00 0.00 O ATOM 0 H SER A 24 -11.859 4.989 -2.662 1.00 0.00 H new ATOM 0 HA SER A 24 -9.393 6.146 -2.995 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.712 6.531 -1.125 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.225 7.373 -0.738 1.00 0.00 H new ATOM 0 HG SER A 24 -11.605 8.622 -2.120 1.00 0.00 H new ATOM 338 N ASP A 25 -9.556 4.388 -0.209 1.00 0.00 N ATOM 339 CA ASP A 25 -8.750 3.778 0.842 1.00 0.00 C ATOM 340 C ASP A 25 -7.428 3.262 0.283 1.00 0.00 C ATOM 341 O ASP A 25 -6.368 3.464 0.877 1.00 0.00 O ATOM 342 CB ASP A 25 -9.519 2.634 1.505 1.00 0.00 C ATOM 343 CG ASP A 25 -9.757 1.472 0.561 1.00 0.00 C ATOM 344 OD1 ASP A 25 -10.764 1.504 -0.178 1.00 0.00 O ATOM 345 OD2 ASP A 25 -8.936 0.532 0.559 1.00 0.00 O ATOM 0 H ASP A 25 -10.544 4.136 -0.182 1.00 0.00 H new ATOM 0 HA ASP A 25 -8.534 4.542 1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.964 2.283 2.375 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.477 3.006 1.867 1.00 0.00 H new ATOM 350 N LEU A 26 -7.497 2.592 -0.863 1.00 0.00 N ATOM 351 CA LEU A 26 -6.305 2.045 -1.502 1.00 0.00 C ATOM 352 C LEU A 26 -5.468 3.154 -2.133 1.00 0.00 C ATOM 353 O LEU A 26 -4.254 3.212 -1.941 1.00 0.00 O ATOM 354 CB LEU A 26 -6.699 1.020 -2.567 1.00 0.00 C ATOM 355 CG LEU A 26 -5.552 0.429 -3.387 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.618 -0.375 -2.497 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.094 -0.436 -4.516 1.00 0.00 C ATOM 0 H LEU A 26 -8.365 2.415 -1.368 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.705 1.553 -0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.228 0.202 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.404 1.491 -3.252 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.984 1.249 -3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.808 -0.788 -3.098 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.203 0.273 -1.725 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.172 -1.188 -2.028 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.264 -0.848 -5.089 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.686 -1.250 -4.098 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.721 0.170 -5.170 1.00 0.00 H new ATOM 369 N GLN A 27 -6.126 4.031 -2.883 1.00 0.00 N ATOM 370 CA GLN A 27 -5.442 5.139 -3.540 1.00 0.00 C ATOM 371 C GLN A 27 -4.359 5.721 -2.639 1.00 0.00 C ATOM 372 O GLN A 27 -3.181 5.738 -2.999 1.00 0.00 O ATOM 373 CB GLN A 27 -6.444 6.229 -3.923 1.00 0.00 C ATOM 374 CG GLN A 27 -7.078 6.020 -5.289 1.00 0.00 C ATOM 375 CD GLN A 27 -8.204 5.006 -5.260 1.00 0.00 C ATOM 376 OE1 GLN A 27 -7.968 3.798 -5.294 1.00 0.00 O ATOM 377 NE2 GLN A 27 -9.438 5.492 -5.198 1.00 0.00 N ATOM 0 H GLN A 27 -7.131 3.996 -3.051 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.969 4.756 -4.444 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.230 6.269 -3.169 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.940 7.195 -3.910 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.461 6.972 -5.657 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.314 5.689 -5.993 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.588 6.501 -5.172 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.236 4.857 -5.177 1.00 0.00 H new ATOM 386 N ARG A 28 -4.764 6.197 -1.466 1.00 0.00 N ATOM 387 CA ARG A 28 -3.828 6.781 -0.514 1.00 0.00 C ATOM 388 C ARG A 28 -2.686 5.815 -0.211 1.00 0.00 C ATOM 389 O ARG A 28 -1.512 6.178 -0.298 1.00 0.00 O ATOM 390 CB ARG A 28 -4.551 7.154 0.781 1.00 0.00 C ATOM 391 CG ARG A 28 -3.614 7.571 1.904 1.00 0.00 C ATOM 392 CD ARG A 28 -4.194 7.231 3.268 1.00 0.00 C ATOM 393 NE ARG A 28 -5.000 8.322 3.808 1.00 0.00 N ATOM 394 CZ ARG A 28 -5.954 8.151 4.717 1.00 0.00 C ATOM 395 NH1 ARG A 28 -6.218 6.939 5.185 1.00 0.00 N ATOM 396 NH2 ARG A 28 -6.645 9.194 5.159 1.00 0.00 N ATOM 0 H ARG A 28 -5.735 6.189 -1.152 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.409 7.682 -0.961 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.246 7.969 0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.146 6.303 1.113 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.653 7.072 1.781 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.427 8.643 1.844 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.807 6.333 3.188 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.383 7.003 3.960 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.821 9.267 3.469 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.688 6.135 4.847 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.951 6.810 5.883 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.444 10.128 4.801 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.377 9.062 5.857 1.00 0.00 H new ATOM 410 N HIS A 29 -3.038 4.584 0.145 1.00 0.00 N ATOM 411 CA HIS A 29 -2.043 3.565 0.460 1.00 0.00 C ATOM 412 C HIS A 29 -0.939 3.539 -0.592 1.00 0.00 C ATOM 413 O HIS A 29 0.243 3.660 -0.269 1.00 0.00 O ATOM 414 CB HIS A 29 -2.704 2.189 0.557 1.00 0.00 C ATOM 415 CG HIS A 29 -1.739 1.080 0.843 1.00 0.00 C ATOM 416 ND1 HIS A 29 -1.554 0.548 2.102 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.903 0.401 0.023 1.00 0.00 C ATOM 418 CE1 HIS A 29 -0.646 -0.409 2.044 1.00 0.00 C ATOM 419 NE2 HIS A 29 -0.235 -0.519 0.794 1.00 0.00 N ATOM 0 H HIS A 29 -4.005 4.268 0.223 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.597 3.814 1.423 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.460 2.213 1.342 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.222 1.977 -0.378 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.042 0.847 2.946 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.783 0.554 -1.039 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.298 -1.001 2.878 1.00 0.00 H new ATOM 427 N ILE A 30 -1.333 3.380 -1.851 1.00 0.00 N ATOM 428 CA ILE A 30 -0.376 3.339 -2.951 1.00 0.00 C ATOM 429 C ILE A 30 0.389 4.653 -3.063 1.00 0.00 C ATOM 430 O ILE A 30 1.609 4.688 -2.899 1.00 0.00 O ATOM 431 CB ILE A 30 -1.074 3.048 -4.293 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.766 1.684 -4.248 1.00 0.00 C ATOM 433 CG2 ILE A 30 -0.069 3.100 -5.434 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.587 1.382 -5.482 1.00 0.00 C ATOM 0 H ILE A 30 -2.307 3.278 -2.135 1.00 0.00 H new ATOM 0 HA ILE A 30 0.323 2.532 -2.732 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.831 3.813 -4.465 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.012 0.907 -4.124 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.413 1.643 -3.372 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.577 2.892 -6.376 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.383 4.091 -5.476 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.708 2.354 -5.269 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -3.048 0.400 -5.381 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.364 2.138 -5.596 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.941 1.391 -6.360 1.00 0.00 H new ATOM 446 N TRP A 31 -0.335 5.731 -3.341 1.00 0.00 N ATOM 447 CA TRP A 31 0.277 7.048 -3.474 1.00 0.00 C ATOM 448 C TRP A 31 1.363 7.252 -2.423 1.00 0.00 C ATOM 449 O TRP A 31 2.420 7.814 -2.711 1.00 0.00 O ATOM 450 CB TRP A 31 -0.786 8.141 -3.345 1.00 0.00 C ATOM 451 CG TRP A 31 -1.438 8.492 -4.648 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.843 8.536 -5.877 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.809 8.849 -4.851 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.762 8.899 -6.831 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.976 9.096 -6.228 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.913 8.982 -4.005 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -4.201 9.469 -6.774 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -5.128 9.353 -4.548 1.00 0.00 C ATOM 459 CH2 TRP A 31 -5.265 9.593 -5.922 1.00 0.00 C ATOM 0 H TRP A 31 -1.346 5.719 -3.479 1.00 0.00 H new ATOM 0 HA TRP A 31 0.736 7.111 -4.461 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.551 7.813 -2.641 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.328 9.036 -2.924 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.197 8.318 -6.070 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.571 9.005 -7.827 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.818 8.798 -2.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -4.308 9.654 -7.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.987 9.460 -3.902 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -6.228 9.881 -6.316 1.00 0.00 H new ATOM 470 N ALA A 32 1.096 6.793 -1.205 1.00 0.00 N ATOM 471 CA ALA A 32 2.053 6.923 -0.113 1.00 0.00 C ATOM 472 C ALA A 32 3.393 6.293 -0.479 1.00 0.00 C ATOM 473 O ALA A 32 4.448 6.897 -0.284 1.00 0.00 O ATOM 474 CB ALA A 32 1.497 6.289 1.153 1.00 0.00 C ATOM 0 H ALA A 32 0.225 6.328 -0.949 1.00 0.00 H new ATOM 0 HA ALA A 32 2.219 7.985 0.068 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.222 6.393 1.961 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.569 6.787 1.432 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.302 5.232 0.975 1.00 0.00 H new ATOM 480 N HIS A 33 3.344 5.075 -1.009 1.00 0.00 N ATOM 481 CA HIS A 33 4.554 4.362 -1.402 1.00 0.00 C ATOM 482 C HIS A 33 5.477 5.266 -2.214 1.00 0.00 C ATOM 483 O HIS A 33 6.699 5.199 -2.084 1.00 0.00 O ATOM 484 CB HIS A 33 4.198 3.116 -2.213 1.00 0.00 C ATOM 485 CG HIS A 33 3.780 1.952 -1.369 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.584 1.403 -0.392 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.634 1.232 -1.359 1.00 0.00 C ATOM 488 CE1 HIS A 33 3.951 0.395 0.181 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.765 0.271 -0.388 1.00 0.00 N ATOM 0 H HIS A 33 2.479 4.561 -1.176 1.00 0.00 H new ATOM 0 HA HIS A 33 5.077 4.058 -0.495 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.392 3.361 -2.905 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.059 2.827 -2.816 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.521 1.725 -0.150 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.776 1.385 -1.997 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.337 -0.222 0.979 1.00 0.00 H new ATOM 497 N GLU A 34 4.883 6.110 -3.053 1.00 0.00 N ATOM 498 CA GLU A 34 5.653 7.025 -3.887 1.00 0.00 C ATOM 499 C GLU A 34 5.997 8.300 -3.121 1.00 0.00 C ATOM 500 O GLU A 34 5.958 9.398 -3.674 1.00 0.00 O ATOM 501 CB GLU A 34 4.871 7.375 -5.155 1.00 0.00 C ATOM 502 CG GLU A 34 4.424 6.158 -5.949 1.00 0.00 C ATOM 503 CD GLU A 34 3.535 6.522 -7.122 1.00 0.00 C ATOM 504 OE1 GLU A 34 4.038 7.156 -8.074 1.00 0.00 O ATOM 505 OE2 GLU A 34 2.337 6.173 -7.089 1.00 0.00 O ATOM 0 H GLU A 34 3.872 6.179 -3.173 1.00 0.00 H new ATOM 0 HA GLU A 34 6.581 6.527 -4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.994 7.962 -4.881 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.491 8.006 -5.792 1.00 0.00 H new ATOM 0 HG2 GLU A 34 5.302 5.625 -6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.888 5.475 -5.290 1.00 0.00 H new ATOM 512 N GLY A 35 6.335 8.144 -1.845 1.00 0.00 N ATOM 513 CA GLY A 35 6.681 9.289 -1.024 1.00 0.00 C ATOM 514 C GLY A 35 5.695 10.430 -1.175 1.00 0.00 C ATOM 515 O GLY A 35 6.073 11.544 -1.537 1.00 0.00 O ATOM 0 H GLY A 35 6.375 7.245 -1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.721 8.984 0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.678 9.637 -1.293 1.00 0.00 H new ATOM 519 N VAL A 36 4.424 10.152 -0.899 1.00 0.00 N ATOM 520 CA VAL A 36 3.380 11.164 -1.007 1.00 0.00 C ATOM 521 C VAL A 36 2.490 11.169 0.231 1.00 0.00 C ATOM 522 O VAL A 36 2.200 10.119 0.805 1.00 0.00 O ATOM 523 CB VAL A 36 2.505 10.937 -2.254 1.00 0.00 C ATOM 524 CG1 VAL A 36 1.390 11.969 -2.319 1.00 0.00 C ATOM 525 CG2 VAL A 36 3.355 10.978 -3.515 1.00 0.00 C ATOM 0 H VAL A 36 4.093 9.235 -0.599 1.00 0.00 H new ATOM 0 HA VAL A 36 3.881 12.128 -1.095 1.00 0.00 H new ATOM 0 HB VAL A 36 2.049 9.949 -2.182 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.782 11.793 -3.207 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.766 11.886 -1.429 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.822 12.969 -2.368 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.721 10.816 -4.387 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.840 11.951 -3.595 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.114 10.197 -3.468 1.00 0.00 H new ATOM 535 N LYS A 37 2.057 12.358 0.638 1.00 0.00 N ATOM 536 CA LYS A 37 1.198 12.501 1.807 1.00 0.00 C ATOM 537 C LYS A 37 -0.274 12.422 1.413 1.00 0.00 C ATOM 538 O LYS A 37 -1.102 12.063 2.249 1.00 0.00 O ATOM 539 CB LYS A 37 1.478 13.830 2.511 1.00 0.00 C ATOM 540 CG LYS A 37 2.929 14.007 2.923 1.00 0.00 C ATOM 541 CD LYS A 37 3.272 13.158 4.136 1.00 0.00 C ATOM 542 CE LYS A 37 4.711 13.374 4.579 1.00 0.00 C ATOM 543 NZ LYS A 37 5.075 12.499 5.727 1.00 0.00 N ATOM 0 H LYS A 37 2.287 13.237 0.175 1.00 0.00 H new ATOM 0 HA LYS A 37 1.417 11.681 2.491 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.195 14.649 1.849 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.846 13.903 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.580 13.735 2.092 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.119 15.057 3.147 1.00 0.00 H new ATOM 0 HD2 LYS A 37 2.597 13.404 4.956 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.117 12.105 3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 37 5.382 13.175 3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.852 14.418 4.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.063 12.676 5.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.451 12.707 6.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.965 11.502 5.452 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.251 -1.028 -0.576 1.00 0.00 ZN