USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 268 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 28 HIS HE2 : A 28 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 17 TYR OH : rot 180:sc= 0.268 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.288 K(o=0.56,f=0) USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 29 MET CE :methyl 153:sc= -0.0175 (180deg=-1.23) USER MOD Set 3.1: A 5 SER OG : rot 180:sc= 0.509 USER MOD Set 3.2: A 8 LYS NZ :NH3+ 176:sc= 1.58 (180deg=1.03) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc=6.05e-05 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.064) USER MOD Single : A 19 THR OG1 : rot 140:sc= -0.0137 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.977 K(o=0.98,f=0) USER MOD Single : A 33 SER OG : rot -42:sc= 0.0839 USER MOD Single : A 34 THR OG1 : rot 180:sc=-0.000342 USER MOD Single : A 36 LYS NZ :NH3+ -143:sc= 1.31 (180deg=0.445) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.290 -16.920 -3.263 1.00 0.00 N ATOM 2 CA GLY A 1 -2.312 -17.397 -2.262 1.00 0.00 C ATOM 3 C GLY A 1 -2.952 -17.565 -0.892 1.00 0.00 C ATOM 4 O GLY A 1 -3.708 -16.701 -0.447 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.820 -16.816 -4.185 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.066 -17.607 -3.345 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.672 -16.000 -2.964 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.892 -18.349 -2.587 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.485 -16.690 -2.194 1.00 0.00 H new ATOM 10 N SER A 2 -2.650 -18.672 -0.205 1.00 0.00 N ATOM 11 CA SER A 2 -3.223 -19.050 1.104 1.00 0.00 C ATOM 12 C SER A 2 -2.422 -18.559 2.326 1.00 0.00 C ATOM 13 O SER A 2 -2.841 -18.773 3.466 1.00 0.00 O ATOM 14 CB SER A 2 -3.409 -20.572 1.152 1.00 0.00 C ATOM 15 OG SER A 2 -2.175 -21.237 0.912 1.00 0.00 O ATOM 0 H SER A 2 -1.978 -19.357 -0.551 1.00 0.00 H new ATOM 0 HA SER A 2 -4.183 -18.540 1.179 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.802 -20.865 2.126 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.143 -20.877 0.407 1.00 0.00 H new ATOM 0 HG SER A 2 -2.313 -22.206 0.948 1.00 0.00 H new ATOM 21 N SER A 3 -1.292 -17.877 2.117 1.00 0.00 N ATOM 22 CA SER A 3 -0.320 -17.459 3.150 1.00 0.00 C ATOM 23 C SER A 3 -0.744 -16.236 3.994 1.00 0.00 C ATOM 24 O SER A 3 0.105 -15.483 4.481 1.00 0.00 O ATOM 25 CB SER A 3 1.060 -17.231 2.505 1.00 0.00 C ATOM 26 OG SER A 3 1.447 -18.346 1.712 1.00 0.00 O ATOM 0 H SER A 3 -1.010 -17.584 1.181 1.00 0.00 H new ATOM 0 HA SER A 3 -0.275 -18.281 3.865 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.032 -16.334 1.887 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.804 -17.059 3.283 1.00 0.00 H new ATOM 0 HG SER A 3 2.325 -18.174 1.313 1.00 0.00 H new ATOM 32 N GLY A 4 -2.049 -16.001 4.161 1.00 0.00 N ATOM 33 CA GLY A 4 -2.616 -14.867 4.902 1.00 0.00 C ATOM 34 C GLY A 4 -4.149 -14.838 4.894 1.00 0.00 C ATOM 35 O GLY A 4 -4.803 -15.785 4.449 1.00 0.00 O ATOM 0 H GLY A 4 -2.765 -16.615 3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.266 -14.906 5.934 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.240 -13.938 4.473 1.00 0.00 H new ATOM 39 N SER A 5 -4.729 -13.732 5.370 1.00 0.00 N ATOM 40 CA SER A 5 -6.179 -13.481 5.471 1.00 0.00 C ATOM 41 C SER A 5 -6.823 -13.114 4.118 1.00 0.00 C ATOM 42 O SER A 5 -7.433 -12.052 3.962 1.00 0.00 O ATOM 43 CB SER A 5 -6.435 -12.434 6.566 1.00 0.00 C ATOM 44 OG SER A 5 -5.672 -11.251 6.345 1.00 0.00 O ATOM 0 H SER A 5 -4.177 -12.946 5.713 1.00 0.00 H new ATOM 0 HA SER A 5 -6.673 -14.409 5.759 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.496 -12.185 6.592 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.183 -12.855 7.539 1.00 0.00 H new ATOM 0 HG SER A 5 -5.858 -10.604 7.057 1.00 0.00 H new ATOM 50 N SER A 6 -6.660 -13.992 3.121 1.00 0.00 N ATOM 51 CA SER A 6 -6.979 -13.781 1.692 1.00 0.00 C ATOM 52 C SER A 6 -6.190 -12.635 1.029 1.00 0.00 C ATOM 53 O SER A 6 -5.515 -11.845 1.697 1.00 0.00 O ATOM 54 CB SER A 6 -8.496 -13.648 1.464 1.00 0.00 C ATOM 55 OG SER A 6 -9.183 -14.805 1.923 1.00 0.00 O ATOM 0 H SER A 6 -6.281 -14.923 3.293 1.00 0.00 H new ATOM 0 HA SER A 6 -6.641 -14.683 1.183 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.870 -12.767 1.986 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.696 -13.499 0.403 1.00 0.00 H new ATOM 0 HG SER A 6 -10.145 -14.697 1.769 1.00 0.00 H new ATOM 61 N GLY A 7 -6.232 -12.561 -0.305 1.00 0.00 N ATOM 62 CA GLY A 7 -5.532 -11.541 -1.098 1.00 0.00 C ATOM 63 C GLY A 7 -6.181 -10.148 -1.056 1.00 0.00 C ATOM 64 O GLY A 7 -7.376 -10.006 -0.782 1.00 0.00 O ATOM 0 H GLY A 7 -6.762 -13.219 -0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.506 -11.461 -0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.483 -11.875 -2.135 1.00 0.00 H new ATOM 68 N LYS A 8 -5.374 -9.118 -1.346 1.00 0.00 N ATOM 69 CA LYS A 8 -5.765 -7.700 -1.461 1.00 0.00 C ATOM 70 C LYS A 8 -5.157 -7.091 -2.743 1.00 0.00 C ATOM 71 O LYS A 8 -4.040 -7.473 -3.108 1.00 0.00 O ATOM 72 CB LYS A 8 -5.308 -6.892 -0.227 1.00 0.00 C ATOM 73 CG LYS A 8 -5.987 -7.279 1.099 1.00 0.00 C ATOM 74 CD LYS A 8 -5.207 -8.348 1.882 1.00 0.00 C ATOM 75 CE LYS A 8 -5.952 -8.766 3.153 1.00 0.00 C ATOM 76 NZ LYS A 8 -5.281 -9.924 3.794 1.00 0.00 N ATOM 0 H LYS A 8 -4.378 -9.255 -1.516 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.853 -7.651 -1.514 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.231 -7.012 -0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.493 -5.835 -0.416 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.095 -6.389 1.719 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.992 -7.648 0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.047 -9.221 1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.223 -7.962 2.146 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.991 -7.929 3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.982 -9.025 2.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.760 -10.151 4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.326 -10.747 3.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.286 -9.687 3.984 1.00 0.00 H new ATOM 90 N PRO A 9 -5.841 -6.153 -3.425 1.00 0.00 N ATOM 91 CA PRO A 9 -5.405 -5.630 -4.723 1.00 0.00 C ATOM 92 C PRO A 9 -4.206 -4.671 -4.638 1.00 0.00 C ATOM 93 O PRO A 9 -3.346 -4.702 -5.520 1.00 0.00 O ATOM 94 CB PRO A 9 -6.638 -4.942 -5.317 1.00 0.00 C ATOM 95 CG PRO A 9 -7.407 -4.501 -4.078 1.00 0.00 C ATOM 96 CD PRO A 9 -7.159 -5.641 -3.097 1.00 0.00 C ATOM 0 HA PRO A 9 -5.039 -6.442 -5.351 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.365 -4.095 -5.946 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.223 -5.623 -5.935 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.040 -3.550 -3.693 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.469 -4.372 -4.287 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.198 -5.288 -2.067 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.918 -6.417 -3.197 1.00 0.00 H new ATOM 104 N PHE A 10 -4.117 -3.841 -3.587 1.00 0.00 N ATOM 105 CA PHE A 10 -3.056 -2.841 -3.421 1.00 0.00 C ATOM 106 C PHE A 10 -2.238 -3.126 -2.168 1.00 0.00 C ATOM 107 O PHE A 10 -2.526 -2.643 -1.074 1.00 0.00 O ATOM 108 CB PHE A 10 -3.649 -1.428 -3.472 1.00 0.00 C ATOM 109 CG PHE A 10 -4.525 -1.194 -4.682 1.00 0.00 C ATOM 110 CD1 PHE A 10 -3.929 -1.070 -5.950 1.00 0.00 C ATOM 111 CD2 PHE A 10 -5.926 -1.188 -4.561 1.00 0.00 C ATOM 112 CE1 PHE A 10 -4.731 -0.960 -7.096 1.00 0.00 C ATOM 113 CE2 PHE A 10 -6.731 -1.082 -5.709 1.00 0.00 C ATOM 114 CZ PHE A 10 -6.134 -0.976 -6.980 1.00 0.00 C ATOM 0 H PHE A 10 -4.789 -3.847 -2.820 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.353 -2.906 -4.251 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.234 -1.253 -2.569 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.838 -0.700 -3.472 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.853 -1.059 -6.042 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.384 -1.265 -3.586 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.271 -0.863 -8.068 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.807 -1.082 -5.616 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.751 -0.907 -7.864 1.00 0.00 H new ATOM 124 N LYS A 11 -1.187 -3.916 -2.384 1.00 0.00 N ATOM 125 CA LYS A 11 -0.103 -4.237 -1.451 1.00 0.00 C ATOM 126 C LYS A 11 1.035 -3.224 -1.626 1.00 0.00 C ATOM 127 O LYS A 11 1.546 -3.033 -2.734 1.00 0.00 O ATOM 128 CB LYS A 11 0.316 -5.703 -1.698 1.00 0.00 C ATOM 129 CG LYS A 11 1.672 -6.169 -1.142 1.00 0.00 C ATOM 130 CD LYS A 11 1.847 -6.112 0.377 1.00 0.00 C ATOM 131 CE LYS A 11 3.241 -6.644 0.746 1.00 0.00 C ATOM 132 NZ LYS A 11 3.366 -8.119 0.582 1.00 0.00 N ATOM 0 H LYS A 11 -1.060 -4.384 -3.281 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.416 -4.157 -0.410 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.457 -6.347 -1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.320 -5.872 -2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.838 -7.197 -1.465 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.454 -5.561 -1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.731 -5.087 0.730 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.076 -6.707 0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.988 -6.151 0.124 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.462 -6.379 1.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.261 -8.440 1.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.571 -8.590 1.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.353 -8.358 -0.430 1.00 0.00 H new ATOM 146 N CYS A 12 1.416 -2.594 -0.521 1.00 0.00 N ATOM 147 CA CYS A 12 2.590 -1.737 -0.372 1.00 0.00 C ATOM 148 C CYS A 12 3.866 -2.440 -0.884 1.00 0.00 C ATOM 149 O CYS A 12 4.088 -3.632 -0.647 1.00 0.00 O ATOM 150 CB CYS A 12 2.666 -1.366 1.116 1.00 0.00 C ATOM 151 SG CYS A 12 4.059 -0.268 1.514 1.00 0.00 S ATOM 0 H CYS A 12 0.884 -2.671 0.346 1.00 0.00 H new ATOM 0 HA CYS A 12 2.508 -0.834 -0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.735 -0.881 1.410 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.751 -2.278 1.707 1.00 0.00 H new ATOM 156 N SER A 13 4.710 -1.701 -1.605 1.00 0.00 N ATOM 157 CA SER A 13 5.991 -2.194 -2.135 1.00 0.00 C ATOM 158 C SER A 13 7.124 -2.188 -1.096 1.00 0.00 C ATOM 159 O SER A 13 8.239 -2.630 -1.390 1.00 0.00 O ATOM 160 CB SER A 13 6.379 -1.393 -3.386 1.00 0.00 C ATOM 161 OG SER A 13 6.477 -0.008 -3.093 1.00 0.00 O ATOM 0 H SER A 13 4.524 -0.727 -1.843 1.00 0.00 H new ATOM 0 HA SER A 13 5.846 -3.240 -2.404 1.00 0.00 H new ATOM 0 HB2 SER A 13 7.332 -1.755 -3.773 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.637 -1.551 -4.168 1.00 0.00 H new ATOM 0 HG SER A 13 6.727 0.481 -3.905 1.00 0.00 H new ATOM 167 N LEU A 14 6.848 -1.694 0.118 1.00 0.00 N ATOM 168 CA LEU A 14 7.834 -1.409 1.167 1.00 0.00 C ATOM 169 C LEU A 14 7.597 -2.246 2.430 1.00 0.00 C ATOM 170 O LEU A 14 8.554 -2.696 3.067 1.00 0.00 O ATOM 171 CB LEU A 14 7.753 0.089 1.516 1.00 0.00 C ATOM 172 CG LEU A 14 7.873 1.034 0.301 1.00 0.00 C ATOM 173 CD1 LEU A 14 7.520 2.466 0.683 1.00 0.00 C ATOM 174 CD2 LEU A 14 9.281 1.006 -0.292 1.00 0.00 C ATOM 0 H LEU A 14 5.895 -1.474 0.407 1.00 0.00 H new ATOM 0 HA LEU A 14 8.823 -1.671 0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.805 0.282 2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.545 0.328 2.226 1.00 0.00 H new ATOM 0 HG LEU A 14 7.167 0.677 -0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.613 3.109 -0.192 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.495 2.502 1.052 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.199 2.813 1.462 1.00 0.00 H new ATOM 0 HD21 LEU A 14 9.330 1.682 -1.145 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.000 1.322 0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.519 -0.007 -0.618 1.00 0.00 H new ATOM 186 N CYS A 15 6.323 -2.448 2.774 1.00 0.00 N ATOM 187 CA CYS A 15 5.869 -3.206 3.943 1.00 0.00 C ATOM 188 C CYS A 15 4.696 -4.159 3.639 1.00 0.00 C ATOM 189 O CYS A 15 4.275 -4.323 2.494 1.00 0.00 O ATOM 190 CB CYS A 15 5.585 -2.214 5.082 1.00 0.00 C ATOM 191 SG CYS A 15 4.001 -1.379 4.895 1.00 0.00 S ATOM 0 H CYS A 15 5.549 -2.074 2.225 1.00 0.00 H new ATOM 0 HA CYS A 15 6.661 -3.885 4.259 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.601 -2.745 6.034 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.381 -1.471 5.118 1.00 0.00 H new ATOM 196 N GLU A 16 4.180 -4.821 4.676 1.00 0.00 N ATOM 197 CA GLU A 16 3.077 -5.793 4.593 1.00 0.00 C ATOM 198 C GLU A 16 1.677 -5.147 4.629 1.00 0.00 C ATOM 199 O GLU A 16 0.661 -5.842 4.686 1.00 0.00 O ATOM 200 CB GLU A 16 3.297 -6.885 5.660 1.00 0.00 C ATOM 201 CG GLU A 16 2.639 -8.231 5.326 1.00 0.00 C ATOM 202 CD GLU A 16 3.043 -9.307 6.353 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.400 -9.404 7.427 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.005 -10.072 6.092 1.00 0.00 O ATOM 0 H GLU A 16 4.525 -4.695 5.628 1.00 0.00 H new ATOM 0 HA GLU A 16 3.097 -6.265 3.611 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.368 -7.039 5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.907 -6.529 6.614 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.555 -8.119 5.317 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.935 -8.547 4.326 1.00 0.00 H new ATOM 211 N TYR A 17 1.602 -3.817 4.553 1.00 0.00 N ATOM 212 CA TYR A 17 0.336 -3.098 4.398 1.00 0.00 C ATOM 213 C TYR A 17 -0.364 -3.422 3.075 1.00 0.00 C ATOM 214 O TYR A 17 0.265 -3.446 2.014 1.00 0.00 O ATOM 215 CB TYR A 17 0.615 -1.600 4.477 1.00 0.00 C ATOM 216 CG TYR A 17 -0.605 -0.708 4.299 1.00 0.00 C ATOM 217 CD1 TYR A 17 -0.984 -0.281 3.010 1.00 0.00 C ATOM 218 CD2 TYR A 17 -1.345 -0.288 5.420 1.00 0.00 C ATOM 219 CE1 TYR A 17 -2.093 0.574 2.837 1.00 0.00 C ATOM 220 CE2 TYR A 17 -2.453 0.565 5.254 1.00 0.00 C ATOM 221 CZ TYR A 17 -2.832 0.991 3.962 1.00 0.00 C ATOM 222 OH TYR A 17 -3.902 1.811 3.801 1.00 0.00 O ATOM 0 H TYR A 17 2.418 -3.207 4.597 1.00 0.00 H new ATOM 0 HA TYR A 17 -0.333 -3.414 5.198 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.069 -1.381 5.444 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.350 -1.342 3.714 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.422 -0.611 2.149 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.063 -0.620 6.408 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.374 0.907 1.849 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -3.014 0.894 6.116 1.00 0.00 H new ATOM 0 HH TYR A 17 -4.301 2.003 4.675 1.00 0.00 H new ATOM 232 N ALA A 18 -1.684 -3.598 3.124 1.00 0.00 N ATOM 233 CA ALA A 18 -2.509 -3.688 1.927 1.00 0.00 C ATOM 234 C ALA A 18 -3.931 -3.145 2.136 1.00 0.00 C ATOM 235 O ALA A 18 -4.461 -3.142 3.251 1.00 0.00 O ATOM 236 CB ALA A 18 -2.521 -5.135 1.424 1.00 0.00 C ATOM 0 H ALA A 18 -2.208 -3.682 3.995 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.065 -3.047 1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.138 -5.204 0.528 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.503 -5.447 1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.930 -5.786 2.197 1.00 0.00 H new ATOM 242 N THR A 19 -4.551 -2.702 1.043 1.00 0.00 N ATOM 243 CA THR A 19 -5.892 -2.097 1.006 1.00 0.00 C ATOM 244 C THR A 19 -6.655 -2.486 -0.269 1.00 0.00 C ATOM 245 O THR A 19 -6.068 -2.931 -1.261 1.00 0.00 O ATOM 246 CB THR A 19 -5.783 -0.565 1.151 1.00 0.00 C ATOM 247 OG1 THR A 19 -7.050 0.055 1.089 1.00 0.00 O ATOM 248 CG2 THR A 19 -4.915 0.069 0.075 1.00 0.00 C ATOM 0 H THR A 19 -4.120 -2.754 0.120 1.00 0.00 H new ATOM 0 HA THR A 19 -6.466 -2.486 1.847 1.00 0.00 H new ATOM 0 HB THR A 19 -5.324 -0.407 2.127 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.093 0.778 1.749 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.875 1.147 0.228 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.907 -0.343 0.131 1.00 0.00 H new ATOM 0 HG23 THR A 19 -5.339 -0.143 -0.906 1.00 0.00 H new ATOM 256 N ARG A 20 -7.982 -2.305 -0.244 1.00 0.00 N ATOM 257 CA ARG A 20 -8.905 -2.480 -1.379 1.00 0.00 C ATOM 258 C ARG A 20 -9.022 -1.239 -2.280 1.00 0.00 C ATOM 259 O ARG A 20 -9.618 -1.345 -3.354 1.00 0.00 O ATOM 260 CB ARG A 20 -10.275 -2.947 -0.842 1.00 0.00 C ATOM 261 CG ARG A 20 -10.268 -4.423 -0.397 1.00 0.00 C ATOM 262 CD ARG A 20 -10.367 -5.416 -1.569 1.00 0.00 C ATOM 263 NE ARG A 20 -11.693 -5.386 -2.223 1.00 0.00 N ATOM 264 CZ ARG A 20 -12.783 -6.043 -1.864 1.00 0.00 C ATOM 265 NH1 ARG A 20 -12.814 -6.833 -0.826 1.00 0.00 N ATOM 266 NH2 ARG A 20 -13.881 -5.919 -2.550 1.00 0.00 N ATOM 0 H ARG A 20 -8.466 -2.019 0.607 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.490 -3.246 -2.034 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.563 -2.319 0.001 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -11.030 -2.809 -1.616 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.353 -4.622 0.162 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.101 -4.593 0.285 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.597 -5.184 -2.305 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.167 -6.424 -1.206 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.776 -4.790 -3.046 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.977 -6.962 -0.258 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.676 -7.322 -0.583 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.904 -5.312 -3.370 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.719 -6.428 -2.268 1.00 0.00 H new ATOM 280 N SER A 21 -8.431 -0.101 -1.895 1.00 0.00 N ATOM 281 CA SER A 21 -8.525 1.177 -2.629 1.00 0.00 C ATOM 282 C SER A 21 -7.152 1.809 -2.889 1.00 0.00 C ATOM 283 O SER A 21 -6.424 2.146 -1.951 1.00 0.00 O ATOM 284 CB SER A 21 -9.411 2.161 -1.855 1.00 0.00 C ATOM 285 OG SER A 21 -10.736 1.661 -1.745 1.00 0.00 O ATOM 0 H SER A 21 -7.863 -0.037 -1.050 1.00 0.00 H new ATOM 0 HA SER A 21 -8.970 0.957 -3.600 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.996 2.328 -0.861 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.422 3.126 -2.362 1.00 0.00 H new ATOM 0 HG SER A 21 -11.287 2.301 -1.247 1.00 0.00 H new ATOM 291 N LYS A 22 -6.808 2.040 -4.164 1.00 0.00 N ATOM 292 CA LYS A 22 -5.496 2.582 -4.583 1.00 0.00 C ATOM 293 C LYS A 22 -5.184 3.962 -4.002 1.00 0.00 C ATOM 294 O LYS A 22 -4.045 4.220 -3.617 1.00 0.00 O ATOM 295 CB LYS A 22 -5.383 2.570 -6.120 1.00 0.00 C ATOM 296 CG LYS A 22 -6.333 3.533 -6.857 1.00 0.00 C ATOM 297 CD LYS A 22 -6.391 3.273 -8.371 1.00 0.00 C ATOM 298 CE LYS A 22 -5.023 3.430 -9.050 1.00 0.00 C ATOM 299 NZ LYS A 22 -5.122 3.257 -10.523 1.00 0.00 N ATOM 0 H LYS A 22 -7.436 1.856 -4.946 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.735 1.922 -4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.357 2.817 -6.394 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.573 1.557 -6.474 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.335 3.438 -6.438 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.010 4.559 -6.682 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.767 2.266 -8.549 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.100 3.963 -8.828 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.615 4.415 -8.825 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.327 2.697 -8.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -4.180 3.369 -10.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.488 2.307 -10.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.767 3.973 -10.914 1.00 0.00 H new ATOM 313 N SER A 23 -6.198 4.813 -3.846 1.00 0.00 N ATOM 314 CA SER A 23 -6.082 6.141 -3.220 1.00 0.00 C ATOM 315 C SER A 23 -5.750 6.074 -1.724 1.00 0.00 C ATOM 316 O SER A 23 -5.168 7.015 -1.182 1.00 0.00 O ATOM 317 CB SER A 23 -7.382 6.928 -3.420 1.00 0.00 C ATOM 318 OG SER A 23 -7.677 7.040 -4.804 1.00 0.00 O ATOM 0 H SER A 23 -7.146 4.599 -4.156 1.00 0.00 H new ATOM 0 HA SER A 23 -5.251 6.647 -3.711 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.202 6.428 -2.905 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.287 7.920 -2.979 1.00 0.00 H new ATOM 0 HG SER A 23 -8.510 7.543 -4.921 1.00 0.00 H new ATOM 324 N ASN A 24 -6.066 4.957 -1.055 1.00 0.00 N ATOM 325 CA ASN A 24 -5.716 4.720 0.346 1.00 0.00 C ATOM 326 C ASN A 24 -4.284 4.166 0.474 1.00 0.00 C ATOM 327 O ASN A 24 -3.543 4.598 1.359 1.00 0.00 O ATOM 328 CB ASN A 24 -6.790 3.820 0.981 1.00 0.00 C ATOM 329 CG ASN A 24 -6.990 4.129 2.455 1.00 0.00 C ATOM 330 OD1 ASN A 24 -7.956 4.766 2.851 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.089 3.727 3.319 1.00 0.00 N ATOM 0 H ASN A 24 -6.579 4.184 -1.480 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.707 5.659 0.900 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.733 3.952 0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.503 2.775 0.865 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.198 3.946 4.309 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.279 3.195 3.001 1.00 0.00 H new ATOM 338 N LEU A 25 -3.840 3.297 -0.447 1.00 0.00 N ATOM 339 CA LEU A 25 -2.428 2.893 -0.521 1.00 0.00 C ATOM 340 C LEU A 25 -1.525 4.084 -0.839 1.00 0.00 C ATOM 341 O LEU A 25 -0.525 4.291 -0.164 1.00 0.00 O ATOM 342 CB LEU A 25 -2.192 1.746 -1.527 1.00 0.00 C ATOM 343 CG LEU A 25 -0.706 1.363 -1.659 1.00 0.00 C ATOM 344 CD1 LEU A 25 -0.066 1.016 -0.311 1.00 0.00 C ATOM 345 CD2 LEU A 25 -0.491 0.187 -2.606 1.00 0.00 C ATOM 0 H LEU A 25 -4.437 2.861 -1.150 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.164 2.514 0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.761 0.871 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.574 2.042 -2.504 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.224 2.251 -2.068 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.981 0.754 -0.462 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -0.132 1.876 0.355 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.591 0.171 0.134 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.573 -0.043 -2.664 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.031 -0.684 -2.234 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.861 0.446 -3.598 1.00 0.00 H new ATOM 357 N LYS A 26 -1.900 4.909 -1.814 1.00 0.00 N ATOM 358 CA LYS A 26 -1.213 6.169 -2.161 1.00 0.00 C ATOM 359 C LYS A 26 -0.940 7.033 -0.920 1.00 0.00 C ATOM 360 O LYS A 26 0.159 7.562 -0.742 1.00 0.00 O ATOM 361 CB LYS A 26 -2.116 6.918 -3.152 1.00 0.00 C ATOM 362 CG LYS A 26 -1.573 8.278 -3.619 1.00 0.00 C ATOM 363 CD LYS A 26 -2.694 9.113 -4.250 1.00 0.00 C ATOM 364 CE LYS A 26 -3.611 9.748 -3.190 1.00 0.00 C ATOM 365 NZ LYS A 26 -4.652 10.605 -3.816 1.00 0.00 N ATOM 0 H LYS A 26 -2.710 4.723 -2.405 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.241 5.951 -2.602 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.274 6.286 -4.026 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.091 7.072 -2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.143 8.815 -2.773 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.771 8.128 -4.342 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.257 9.898 -4.867 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.288 8.481 -4.911 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.088 8.964 -2.603 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.014 10.344 -2.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.253 11.018 -3.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.195 11.367 -4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.237 10.030 -4.456 1.00 0.00 H new ATOM 379 N ALA A 27 -1.932 7.127 -0.038 1.00 0.00 N ATOM 380 CA ALA A 27 -1.840 7.869 1.222 1.00 0.00 C ATOM 381 C ALA A 27 -0.885 7.191 2.224 1.00 0.00 C ATOM 382 O ALA A 27 -0.073 7.865 2.858 1.00 0.00 O ATOM 383 CB ALA A 27 -3.252 8.039 1.797 1.00 0.00 C ATOM 0 H ALA A 27 -2.839 6.683 -0.179 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.412 8.852 1.028 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.199 8.590 2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.870 8.590 1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.692 7.058 1.977 1.00 0.00 H new ATOM 389 N HIS A 28 -0.910 5.859 2.311 1.00 0.00 N ATOM 390 CA HIS A 28 0.029 5.065 3.105 1.00 0.00 C ATOM 391 C HIS A 28 1.480 5.162 2.582 1.00 0.00 C ATOM 392 O HIS A 28 2.425 5.267 3.363 1.00 0.00 O ATOM 393 CB HIS A 28 -0.488 3.623 3.149 1.00 0.00 C ATOM 394 CG HIS A 28 0.519 2.672 3.728 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.719 2.411 5.061 1.00 0.00 N ATOM 396 CD2 HIS A 28 1.465 1.982 3.026 1.00 0.00 C ATOM 397 CE1 HIS A 28 1.758 1.573 5.169 1.00 0.00 C ATOM 398 NE2 HIS A 28 2.263 1.283 3.947 1.00 0.00 N ATOM 0 H HIS A 28 -1.600 5.290 1.820 1.00 0.00 H new ATOM 0 HA HIS A 28 0.077 5.464 4.118 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.402 3.585 3.742 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.749 3.302 2.140 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.172 2.789 5.834 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.580 1.975 1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.140 1.183 6.101 1.00 0.00 H new ATOM 406 N MET A 29 1.677 5.201 1.260 1.00 0.00 N ATOM 407 CA MET A 29 2.991 5.328 0.612 1.00 0.00 C ATOM 408 C MET A 29 3.648 6.692 0.890 1.00 0.00 C ATOM 409 O MET A 29 4.874 6.790 0.924 1.00 0.00 O ATOM 410 CB MET A 29 2.853 5.100 -0.903 1.00 0.00 C ATOM 411 CG MET A 29 2.247 3.737 -1.282 1.00 0.00 C ATOM 412 SD MET A 29 3.282 2.594 -2.228 1.00 0.00 S ATOM 413 CE MET A 29 4.500 2.254 -0.951 1.00 0.00 C ATOM 0 H MET A 29 0.908 5.144 0.592 1.00 0.00 H new ATOM 0 HA MET A 29 3.643 4.565 1.038 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.232 5.891 -1.323 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.837 5.189 -1.364 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.947 3.235 -0.362 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.339 3.921 -1.856 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.932 1.267 -1.114 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.288 3.006 -0.990 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.019 2.283 0.027 1.00 0.00 H new ATOM 423 N ASN A 30 2.850 7.732 1.165 1.00 0.00 N ATOM 424 CA ASN A 30 3.345 9.038 1.616 1.00 0.00 C ATOM 425 C ASN A 30 3.826 9.022 3.085 1.00 0.00 C ATOM 426 O ASN A 30 4.742 9.770 3.426 1.00 0.00 O ATOM 427 CB ASN A 30 2.270 10.110 1.358 1.00 0.00 C ATOM 428 CG ASN A 30 2.309 10.635 -0.069 1.00 0.00 C ATOM 429 OD1 ASN A 30 2.904 11.664 -0.356 1.00 0.00 O ATOM 430 ND2 ASN A 30 1.703 9.955 -1.016 1.00 0.00 N ATOM 0 H ASN A 30 1.834 7.690 1.080 1.00 0.00 H new ATOM 0 HA ASN A 30 4.232 9.288 1.034 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.285 9.690 1.561 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.413 10.939 2.052 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.732 10.287 -1.980 1.00 0.00 H new ATOM 0 HD22 ASN A 30 1.204 9.095 -0.787 1.00 0.00 H new ATOM 437 N ARG A 31 3.292 8.137 3.946 1.00 0.00 N ATOM 438 CA ARG A 31 3.761 7.972 5.343 1.00 0.00 C ATOM 439 C ARG A 31 5.183 7.406 5.414 1.00 0.00 C ATOM 440 O ARG A 31 5.954 7.789 6.293 1.00 0.00 O ATOM 441 CB ARG A 31 2.803 7.083 6.158 1.00 0.00 C ATOM 442 CG ARG A 31 1.363 7.616 6.193 1.00 0.00 C ATOM 443 CD ARG A 31 0.461 6.710 7.033 1.00 0.00 C ATOM 444 NE ARG A 31 -0.943 7.162 6.985 1.00 0.00 N ATOM 445 CZ ARG A 31 -1.966 6.641 7.638 1.00 0.00 C ATOM 446 NH1 ARG A 31 -1.832 5.622 8.440 1.00 0.00 N ATOM 447 NH2 ARG A 31 -3.161 7.140 7.500 1.00 0.00 N ATOM 0 H ARG A 31 2.523 7.514 3.698 1.00 0.00 H new ATOM 0 HA ARG A 31 3.773 8.970 5.781 1.00 0.00 H new ATOM 0 HB2 ARG A 31 2.801 6.079 5.734 1.00 0.00 H new ATOM 0 HB3 ARG A 31 3.177 6.998 7.178 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.355 8.625 6.605 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.972 7.683 5.178 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.529 5.685 6.667 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.809 6.703 8.066 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.145 7.961 6.384 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.914 5.200 8.580 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.645 5.246 8.928 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.312 7.939 6.884 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.946 6.732 8.008 1.00 0.00 H new ATOM 461 N HIS A 32 5.561 6.570 4.444 1.00 0.00 N ATOM 462 CA HIS A 32 6.924 6.047 4.283 1.00 0.00 C ATOM 463 C HIS A 32 7.974 7.118 3.895 1.00 0.00 C ATOM 464 O HIS A 32 9.170 6.822 3.892 1.00 0.00 O ATOM 465 CB HIS A 32 6.915 4.900 3.258 1.00 0.00 C ATOM 466 CG HIS A 32 6.379 3.590 3.782 1.00 0.00 C ATOM 467 ND1 HIS A 32 7.021 2.764 4.675 1.00 0.00 N ATOM 468 CD2 HIS A 32 5.264 2.924 3.347 1.00 0.00 C ATOM 469 CE1 HIS A 32 6.322 1.625 4.783 1.00 0.00 C ATOM 470 NE2 HIS A 32 5.238 1.656 3.971 1.00 0.00 N ATOM 0 H HIS A 32 4.915 6.229 3.732 1.00 0.00 H new ATOM 0 HA HIS A 32 7.235 5.681 5.262 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.317 5.204 2.399 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.932 4.743 2.899 1.00 0.00 H new ATOM 0 HD1 HIS A 32 7.885 2.982 5.172 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.532 3.302 2.649 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.586 0.799 5.427 1.00 0.00 H new ATOM 478 N SER A 33 7.568 8.362 3.604 1.00 0.00 N ATOM 479 CA SER A 33 8.484 9.487 3.334 1.00 0.00 C ATOM 480 C SER A 33 9.180 10.038 4.597 1.00 0.00 C ATOM 481 O SER A 33 10.065 10.890 4.496 1.00 0.00 O ATOM 482 CB SER A 33 7.722 10.598 2.595 1.00 0.00 C ATOM 483 OG SER A 33 8.609 11.490 1.936 1.00 0.00 O ATOM 0 H SER A 33 6.583 8.622 3.548 1.00 0.00 H new ATOM 0 HA SER A 33 9.288 9.103 2.706 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.045 10.153 1.866 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.108 11.153 3.304 1.00 0.00 H new ATOM 0 HG SER A 33 9.369 11.687 2.522 1.00 0.00 H new ATOM 489 N THR A 34 8.803 9.561 5.791 1.00 0.00 N ATOM 490 CA THR A 34 9.414 9.905 7.089 1.00 0.00 C ATOM 491 C THR A 34 9.549 8.670 7.997 1.00 0.00 C ATOM 492 O THR A 34 9.016 7.601 7.689 1.00 0.00 O ATOM 493 CB THR A 34 8.634 11.051 7.759 1.00 0.00 C ATOM 494 OG1 THR A 34 9.376 11.574 8.842 1.00 0.00 O ATOM 495 CG2 THR A 34 7.250 10.650 8.275 1.00 0.00 C ATOM 0 H THR A 34 8.034 8.898 5.886 1.00 0.00 H new ATOM 0 HA THR A 34 10.429 10.260 6.912 1.00 0.00 H new ATOM 0 HB THR A 34 8.485 11.795 6.977 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.873 12.303 9.261 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.768 11.514 8.732 1.00 0.00 H new ATOM 0 HG22 THR A 34 6.642 10.292 7.444 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.354 9.858 9.016 1.00 0.00 H new ATOM 503 N GLU A 35 10.284 8.802 9.107 1.00 0.00 N ATOM 504 CA GLU A 35 10.593 7.726 10.072 1.00 0.00 C ATOM 505 C GLU A 35 11.201 6.468 9.400 1.00 0.00 C ATOM 506 O GLU A 35 10.822 5.325 9.681 1.00 0.00 O ATOM 507 CB GLU A 35 9.369 7.468 10.975 1.00 0.00 C ATOM 508 CG GLU A 35 9.742 6.831 12.322 1.00 0.00 C ATOM 509 CD GLU A 35 8.497 6.666 13.216 1.00 0.00 C ATOM 510 OE1 GLU A 35 7.822 5.608 13.144 1.00 0.00 O ATOM 511 OE2 GLU A 35 8.187 7.589 14.010 1.00 0.00 O ATOM 0 H GLU A 35 10.699 9.695 9.374 1.00 0.00 H new ATOM 0 HA GLU A 35 11.396 8.056 10.731 1.00 0.00 H new ATOM 0 HB2 GLU A 35 8.852 8.411 11.156 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.669 6.816 10.452 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.205 5.859 12.153 1.00 0.00 H new ATOM 0 HG3 GLU A 35 10.480 7.451 12.830 1.00 0.00 H new ATOM 518 N LYS A 36 12.132 6.704 8.465 1.00 0.00 N ATOM 519 CA LYS A 36 12.769 5.713 7.576 1.00 0.00 C ATOM 520 C LYS A 36 14.299 5.840 7.562 1.00 0.00 C ATOM 521 O LYS A 36 14.807 6.986 7.586 1.00 0.00 O ATOM 522 CB LYS A 36 12.129 5.808 6.171 1.00 0.00 C ATOM 523 CG LYS A 36 12.492 7.087 5.389 1.00 0.00 C ATOM 524 CD LYS A 36 13.671 6.884 4.418 1.00 0.00 C ATOM 525 CE LYS A 36 14.453 8.189 4.213 1.00 0.00 C ATOM 526 NZ LYS A 36 15.474 8.376 5.279 1.00 0.00 N ATOM 527 OXT LYS A 36 14.981 4.793 7.523 1.00 0.00 O ATOM 0 H LYS A 36 12.484 7.646 8.296 1.00 0.00 H new ATOM 0 HA LYS A 36 12.583 4.711 7.963 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.435 4.940 5.586 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.045 5.756 6.275 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.620 7.423 4.828 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.742 7.879 6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 36 14.338 6.115 4.807 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.298 6.526 3.458 1.00 0.00 H new ATOM 0 HE2 LYS A 36 14.940 8.175 3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 36 13.764 9.033 4.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 15.536 9.384 5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 15.202 7.828 6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 16.399 8.046 4.936 1.00 0.00 H new TER 541 LYS A 36 HETATM 542 ZN ZN A 101 3.895 0.347 3.588 1.00 0.00 ZN