USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 359 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 Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc=-0.00448 X(o=-0.0045,f=0) USER MOD Single : A 30 ASN : amide:sc= -6.43! C(o=-6.4!,f=-11!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -0.47 X(o=-0.47,f=-0.093) USER MOD ----------------------------------------------------------------- ATOM 118 N VAL A 9 -0.620 5.435 -9.748 1.00 0.00 N ATOM 119 CA VAL A 9 -0.298 3.983 -9.867 1.00 0.00 C ATOM 120 C VAL A 9 1.224 3.772 -9.745 1.00 0.00 C ATOM 121 O VAL A 9 1.736 3.563 -8.664 1.00 0.00 O ATOM 122 CB VAL A 9 -0.851 3.443 -11.204 1.00 0.00 C ATOM 123 CG1 VAL A 9 -0.854 4.553 -12.262 1.00 0.00 C ATOM 124 CG2 VAL A 9 -0.007 2.261 -11.705 1.00 0.00 C ATOM 0 HA VAL A 9 -0.771 3.426 -9.058 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.872 3.100 -11.035 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.246 4.160 -13.200 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.482 5.377 -11.923 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.164 4.912 -12.416 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.415 1.897 -12.648 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.022 2.587 -11.856 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.029 1.460 -10.967 1.00 0.00 H new ATOM 134 N SER A 10 1.954 3.825 -10.829 1.00 0.00 N ATOM 135 CA SER A 10 3.430 3.624 -10.744 1.00 0.00 C ATOM 136 C SER A 10 3.728 2.181 -10.325 1.00 0.00 C ATOM 137 O SER A 10 2.987 1.270 -10.635 1.00 0.00 O ATOM 138 CB SER A 10 4.019 4.587 -9.714 1.00 0.00 C ATOM 139 OG SER A 10 3.551 5.901 -9.981 1.00 0.00 O ATOM 0 H SER A 10 1.592 3.998 -11.767 1.00 0.00 H new ATOM 0 HA SER A 10 3.878 3.818 -11.719 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.731 4.283 -8.708 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.108 4.561 -9.755 1.00 0.00 H new ATOM 0 HG SER A 10 3.925 6.522 -9.321 1.00 0.00 H new ATOM 145 N THR A 11 4.810 1.965 -9.625 1.00 0.00 N ATOM 146 CA THR A 11 5.152 0.580 -9.192 1.00 0.00 C ATOM 147 C THR A 11 6.117 0.636 -8.009 1.00 0.00 C ATOM 148 O THR A 11 5.913 -0.004 -6.996 1.00 0.00 O ATOM 149 CB THR A 11 5.812 -0.166 -10.352 1.00 0.00 C ATOM 150 OG1 THR A 11 6.374 -1.380 -9.874 1.00 0.00 O ATOM 151 CG2 THR A 11 6.912 0.707 -10.958 1.00 0.00 C ATOM 0 H THR A 11 5.470 2.687 -9.335 1.00 0.00 H new ATOM 0 HA THR A 11 4.243 0.059 -8.892 1.00 0.00 H new ATOM 0 HB THR A 11 5.066 -0.389 -11.115 1.00 0.00 H new ATOM 0 HG1 THR A 11 6.796 -1.860 -10.617 1.00 0.00 H new ATOM 0 HG21 THR A 11 7.383 0.176 -11.785 1.00 0.00 H new ATOM 0 HG22 THR A 11 6.478 1.637 -11.324 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.660 0.930 -10.197 1.00 0.00 H new ATOM 159 N LYS A 12 7.167 1.396 -8.128 1.00 0.00 N ATOM 160 CA LYS A 12 8.146 1.494 -7.009 1.00 0.00 C ATOM 161 C LYS A 12 8.599 2.948 -6.849 1.00 0.00 C ATOM 162 O LYS A 12 9.765 3.251 -6.999 1.00 0.00 O ATOM 163 CB LYS A 12 9.360 0.608 -7.304 1.00 0.00 C ATOM 164 CG LYS A 12 9.843 0.853 -8.736 1.00 0.00 C ATOM 165 CD LYS A 12 11.347 0.585 -8.822 1.00 0.00 C ATOM 166 CE LYS A 12 12.114 1.887 -8.581 1.00 0.00 C ATOM 167 NZ LYS A 12 13.566 1.589 -8.438 1.00 0.00 N ATOM 0 H LYS A 12 7.391 1.955 -8.952 1.00 0.00 H new ATOM 0 HA LYS A 12 7.672 1.158 -6.087 1.00 0.00 H new ATOM 0 HB2 LYS A 12 10.161 0.826 -6.598 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.096 -0.442 -7.174 1.00 0.00 H new ATOM 0 HG2 LYS A 12 9.307 0.203 -9.428 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.629 1.880 -9.032 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.637 -0.162 -8.083 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.599 0.178 -9.801 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.953 2.575 -9.411 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.743 2.379 -7.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 14.087 2.474 -8.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 13.711 0.947 -7.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.915 1.137 -9.307 1.00 0.00 H new ATOM 181 N PRO A 13 7.655 3.805 -6.545 1.00 0.00 N ATOM 182 CA PRO A 13 7.918 5.241 -6.353 1.00 0.00 C ATOM 183 C PRO A 13 8.543 5.492 -4.977 1.00 0.00 C ATOM 184 O PRO A 13 9.749 5.564 -4.836 1.00 0.00 O ATOM 185 CB PRO A 13 6.528 5.876 -6.444 1.00 0.00 C ATOM 186 CG PRO A 13 5.514 4.754 -6.116 1.00 0.00 C ATOM 187 CD PRO A 13 6.240 3.419 -6.365 1.00 0.00 C ATOM 0 HA PRO A 13 8.617 5.650 -7.083 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.432 6.704 -5.741 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.350 6.281 -7.440 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.178 4.825 -5.081 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.628 4.836 -6.745 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.117 2.736 -5.525 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.850 2.912 -7.248 1.00 0.00 H new ATOM 195 N GLY A 14 7.734 5.623 -3.960 1.00 0.00 N ATOM 196 CA GLY A 14 8.286 5.868 -2.598 1.00 0.00 C ATOM 197 C GLY A 14 8.619 4.530 -1.937 1.00 0.00 C ATOM 198 O GLY A 14 9.153 3.635 -2.563 1.00 0.00 O ATOM 0 H GLY A 14 6.717 5.571 -4.014 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.181 6.487 -2.662 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.563 6.415 -1.993 1.00 0.00 H new ATOM 202 N SER A 15 8.312 4.383 -0.676 1.00 0.00 N ATOM 203 CA SER A 15 8.614 3.099 0.016 1.00 0.00 C ATOM 204 C SER A 15 7.395 2.658 0.828 1.00 0.00 C ATOM 205 O SER A 15 7.082 3.233 1.852 1.00 0.00 O ATOM 206 CB SER A 15 9.809 3.290 0.951 1.00 0.00 C ATOM 207 OG SER A 15 10.807 2.327 0.638 1.00 0.00 O ATOM 0 H SER A 15 7.866 5.095 -0.097 1.00 0.00 H new ATOM 0 HA SER A 15 8.853 2.336 -0.725 1.00 0.00 H new ATOM 0 HB2 SER A 15 10.212 4.297 0.844 1.00 0.00 H new ATOM 0 HB3 SER A 15 9.495 3.181 1.989 1.00 0.00 H new ATOM 0 HG SER A 15 11.576 2.447 1.234 1.00 0.00 H new ATOM 213 N CYS A 16 6.706 1.643 0.385 1.00 0.00 N ATOM 214 CA CYS A 16 5.514 1.167 1.133 1.00 0.00 C ATOM 215 C CYS A 16 5.961 0.577 2.474 1.00 0.00 C ATOM 216 O CYS A 16 7.088 0.143 2.615 1.00 0.00 O ATOM 217 CB CYS A 16 4.800 0.096 0.309 1.00 0.00 C ATOM 218 SG CYS A 16 4.136 0.835 -1.206 1.00 0.00 S ATOM 0 H CYS A 16 6.920 1.123 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 16 4.833 1.998 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.493 -0.707 0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.994 -0.348 0.892 1.00 0.00 H new ATOM 223 N PRO A 17 5.063 0.583 3.424 1.00 0.00 N ATOM 224 CA PRO A 17 5.334 0.057 4.774 1.00 0.00 C ATOM 225 C PRO A 17 5.288 -1.473 4.775 1.00 0.00 C ATOM 226 O PRO A 17 5.272 -2.105 3.736 1.00 0.00 O ATOM 227 CB PRO A 17 4.198 0.639 5.620 1.00 0.00 C ATOM 228 CG PRO A 17 3.052 0.980 4.636 1.00 0.00 C ATOM 229 CD PRO A 17 3.694 1.110 3.241 1.00 0.00 C ATOM 0 HA PRO A 17 6.321 0.328 5.149 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.865 -0.078 6.370 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.529 1.529 6.155 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.291 0.199 4.641 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.558 1.908 4.923 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.143 0.538 2.494 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.708 2.146 2.903 1.00 0.00 H new ATOM 237 N ILE A 18 5.269 -2.072 5.933 1.00 0.00 N ATOM 238 CA ILE A 18 5.225 -3.560 6.006 1.00 0.00 C ATOM 239 C ILE A 18 3.983 -3.986 6.792 1.00 0.00 C ATOM 240 O ILE A 18 3.611 -3.365 7.767 1.00 0.00 O ATOM 241 CB ILE A 18 6.487 -4.071 6.706 1.00 0.00 C ATOM 242 CG1 ILE A 18 6.478 -5.613 6.722 1.00 0.00 C ATOM 243 CG2 ILE A 18 6.547 -3.515 8.134 1.00 0.00 C ATOM 244 CD1 ILE A 18 5.809 -6.143 7.997 1.00 0.00 C ATOM 0 H ILE A 18 5.282 -1.595 6.834 1.00 0.00 H new ATOM 0 HA ILE A 18 5.179 -3.981 5.002 1.00 0.00 H new ATOM 0 HB ILE A 18 7.370 -3.732 6.165 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.948 -5.987 5.846 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.500 -5.987 6.660 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.446 -3.881 8.629 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.569 -2.426 8.100 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.668 -3.843 8.689 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.815 -7.233 7.985 1.00 0.00 H new ATOM 0 HD12 ILE A 18 6.356 -5.787 8.870 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.780 -5.786 8.043 1.00 0.00 H new ATOM 256 N ILE A 19 3.333 -5.037 6.373 1.00 0.00 N ATOM 257 CA ILE A 19 2.112 -5.496 7.098 1.00 0.00 C ATOM 258 C ILE A 19 2.199 -6.996 7.327 1.00 0.00 C ATOM 259 O ILE A 19 3.022 -7.678 6.747 1.00 0.00 O ATOM 260 CB ILE A 19 0.844 -5.191 6.286 1.00 0.00 C ATOM 261 CG1 ILE A 19 1.192 -4.373 5.034 1.00 0.00 C ATOM 262 CG2 ILE A 19 -0.137 -4.400 7.157 1.00 0.00 C ATOM 263 CD1 ILE A 19 1.411 -2.910 5.417 1.00 0.00 C ATOM 0 H ILE A 19 3.593 -5.598 5.562 1.00 0.00 H new ATOM 0 HA ILE A 19 2.057 -4.966 8.049 1.00 0.00 H new ATOM 0 HB ILE A 19 0.389 -6.131 5.975 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.090 -4.774 4.564 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.388 -4.451 4.302 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.038 -4.182 6.584 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.400 -4.989 8.036 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.328 -3.466 7.472 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.658 -2.333 4.525 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.502 -2.512 5.867 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.230 -2.840 6.133 1.00 0.00 H new ATOM 275 N LEU A 20 1.352 -7.518 8.166 1.00 0.00 N ATOM 276 CA LEU A 20 1.379 -8.977 8.426 1.00 0.00 C ATOM 277 C LEU A 20 1.504 -9.712 7.093 1.00 0.00 C ATOM 278 O LEU A 20 2.531 -10.282 6.780 1.00 0.00 O ATOM 279 CB LEU A 20 0.082 -9.391 9.122 1.00 0.00 C ATOM 280 CG LEU A 20 0.023 -10.915 9.224 1.00 0.00 C ATOM 281 CD1 LEU A 20 -0.196 -11.322 10.683 1.00 0.00 C ATOM 282 CD2 LEU A 20 -1.136 -11.434 8.370 1.00 0.00 C ATOM 0 H LEU A 20 0.643 -6.996 8.682 1.00 0.00 H new ATOM 0 HA LEU A 20 2.225 -9.228 9.066 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.032 -8.947 10.116 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.777 -9.020 8.564 1.00 0.00 H new ATOM 0 HG LEU A 20 0.960 -11.341 8.867 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.238 -12.409 10.755 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.628 -10.949 11.292 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.134 -10.898 11.042 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.181 -12.521 8.440 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.072 -11.008 8.730 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.981 -11.144 7.331 1.00 0.00 H new ATOM 294 N ILE A 21 0.463 -9.707 6.304 1.00 0.00 N ATOM 295 CA ILE A 21 0.518 -10.410 4.988 1.00 0.00 C ATOM 296 C ILE A 21 -0.492 -9.778 4.009 1.00 0.00 C ATOM 297 O ILE A 21 -0.298 -8.675 3.543 1.00 0.00 O ATOM 298 CB ILE A 21 0.194 -11.893 5.192 1.00 0.00 C ATOM 299 CG1 ILE A 21 1.229 -12.527 6.124 1.00 0.00 C ATOM 300 CG2 ILE A 21 0.227 -12.611 3.841 1.00 0.00 C ATOM 301 CD1 ILE A 21 0.797 -13.952 6.446 1.00 0.00 C ATOM 0 H ILE A 21 -0.423 -9.247 6.513 1.00 0.00 H new ATOM 0 HA ILE A 21 1.519 -10.313 4.567 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.797 -11.985 5.636 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.211 -12.529 5.651 1.00 0.00 H new ATOM 0 HG13 ILE A 21 1.318 -11.944 7.041 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.003 -13.667 3.984 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.511 -12.166 3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 21 1.219 -12.513 3.401 1.00 0.00 H new ATOM 0 HD11 ILE A 21 1.528 -14.413 7.110 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.177 -13.935 6.935 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.730 -14.529 5.524 1.00 0.00 H new ATOM 313 N ARG A 22 -1.561 -10.471 3.679 1.00 0.00 N ATOM 314 CA ARG A 22 -2.571 -9.914 2.728 1.00 0.00 C ATOM 315 C ARG A 22 -3.927 -10.574 3.017 1.00 0.00 C ATOM 316 O ARG A 22 -4.760 -10.717 2.146 1.00 0.00 O ATOM 317 CB ARG A 22 -2.171 -10.238 1.286 1.00 0.00 C ATOM 318 CG ARG A 22 -0.689 -9.936 1.055 1.00 0.00 C ATOM 319 CD ARG A 22 -0.477 -8.422 0.995 1.00 0.00 C ATOM 320 NE ARG A 22 -0.733 -7.942 -0.393 1.00 0.00 N ATOM 321 CZ ARG A 22 0.184 -8.081 -1.313 1.00 0.00 C ATOM 322 NH1 ARG A 22 1.228 -8.832 -1.086 1.00 0.00 N ATOM 323 NH2 ARG A 22 0.056 -7.471 -2.460 1.00 0.00 N ATOM 0 H ARG A 22 -1.774 -11.404 4.032 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.628 -8.833 2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.370 -11.289 1.075 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.778 -9.654 0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.090 -10.366 1.858 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.354 -10.397 0.126 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.147 -7.922 1.694 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.541 -8.174 1.296 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.625 -7.505 -0.625 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.327 -9.310 -0.190 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.944 -8.941 -1.804 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.760 -6.886 -2.638 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.772 -7.580 -3.178 1.00 0.00 H new ATOM 337 N CYS A 23 -4.128 -10.999 4.234 1.00 0.00 N ATOM 338 CA CYS A 23 -5.402 -11.686 4.614 1.00 0.00 C ATOM 339 C CYS A 23 -5.861 -12.627 3.487 1.00 0.00 C ATOM 340 O CYS A 23 -6.485 -12.229 2.524 1.00 0.00 O ATOM 341 CB CYS A 23 -6.493 -10.663 4.971 1.00 0.00 C ATOM 342 SG CYS A 23 -7.199 -9.882 3.500 1.00 0.00 S ATOM 0 H CYS A 23 -3.455 -10.899 4.994 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.218 -12.290 5.503 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.284 -11.159 5.533 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.072 -9.896 5.622 1.00 0.00 H new ATOM 347 N ALA A 24 -5.552 -13.890 3.603 1.00 0.00 N ATOM 348 CA ALA A 24 -5.972 -14.855 2.548 1.00 0.00 C ATOM 349 C ALA A 24 -7.371 -15.371 2.877 1.00 0.00 C ATOM 350 O ALA A 24 -7.597 -16.559 2.999 1.00 0.00 O ATOM 351 CB ALA A 24 -4.991 -16.029 2.502 1.00 0.00 C ATOM 0 H ALA A 24 -5.029 -14.294 4.380 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.979 -14.358 1.578 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.301 -16.732 1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.991 -15.659 2.275 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.981 -16.533 3.469 1.00 0.00 H new ATOM 357 N MET A 25 -8.309 -14.482 3.033 1.00 0.00 N ATOM 358 CA MET A 25 -9.696 -14.916 3.370 1.00 0.00 C ATOM 359 C MET A 25 -10.568 -14.952 2.105 1.00 0.00 C ATOM 360 O MET A 25 -10.544 -15.913 1.363 1.00 0.00 O ATOM 361 CB MET A 25 -10.291 -13.953 4.399 1.00 0.00 C ATOM 362 CG MET A 25 -10.181 -14.566 5.798 1.00 0.00 C ATOM 363 SD MET A 25 -11.071 -16.142 5.842 1.00 0.00 S ATOM 364 CE MET A 25 -12.645 -15.499 6.463 1.00 0.00 C ATOM 0 H MET A 25 -8.178 -13.474 2.942 1.00 0.00 H new ATOM 0 HA MET A 25 -9.666 -15.921 3.792 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.765 -12.999 4.366 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.335 -13.750 4.161 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.134 -14.721 6.057 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.595 -13.882 6.539 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.357 -16.318 6.568 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.488 -15.028 7.433 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.039 -14.763 5.762 1.00 0.00 H new ATOM 374 N LEU A 26 -11.350 -13.930 1.849 1.00 0.00 N ATOM 375 CA LEU A 26 -12.214 -13.955 0.634 1.00 0.00 C ATOM 376 C LEU A 26 -12.027 -12.669 -0.183 1.00 0.00 C ATOM 377 O LEU A 26 -11.034 -12.504 -0.862 1.00 0.00 O ATOM 378 CB LEU A 26 -13.678 -14.110 1.057 1.00 0.00 C ATOM 379 CG LEU A 26 -13.978 -15.585 1.327 1.00 0.00 C ATOM 380 CD1 LEU A 26 -14.064 -15.822 2.836 1.00 0.00 C ATOM 381 CD2 LEU A 26 -15.313 -15.958 0.677 1.00 0.00 C ATOM 0 H LEU A 26 -11.425 -13.090 2.423 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.929 -14.800 0.007 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.874 -13.519 1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.336 -13.732 0.274 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.182 -16.201 0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.278 -16.874 3.028 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.115 -15.554 3.301 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.860 -15.207 3.256 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.529 -17.009 0.868 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -16.107 -15.342 1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -15.254 -15.789 -0.398 1.00 0.00 H new ATOM 393 N ASN A 27 -12.969 -11.761 -0.142 1.00 0.00 N ATOM 394 CA ASN A 27 -12.821 -10.510 -0.936 1.00 0.00 C ATOM 395 C ASN A 27 -12.907 -9.295 -0.012 1.00 0.00 C ATOM 396 O ASN A 27 -13.982 -8.787 0.244 1.00 0.00 O ATOM 397 CB ASN A 27 -13.939 -10.431 -1.978 1.00 0.00 C ATOM 398 CG ASN A 27 -14.224 -11.828 -2.531 1.00 0.00 C ATOM 399 OD1 ASN A 27 -13.574 -12.272 -3.455 1.00 0.00 O ATOM 400 ND2 ASN A 27 -15.176 -12.543 -2.000 1.00 0.00 N ATOM 0 H ASN A 27 -13.828 -11.833 0.404 1.00 0.00 H new ATOM 0 HA ASN A 27 -11.852 -10.517 -1.435 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -14.841 -10.016 -1.528 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -13.649 -9.761 -2.787 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -15.375 -13.476 -2.361 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -15.722 -12.169 -1.224 1.00 0.00 H new ATOM 407 N PRO A 28 -11.767 -8.855 0.450 1.00 0.00 N ATOM 408 CA PRO A 28 -11.675 -7.682 1.335 1.00 0.00 C ATOM 409 C PRO A 28 -11.898 -6.395 0.532 1.00 0.00 C ATOM 410 O PRO A 28 -11.853 -6.412 -0.683 1.00 0.00 O ATOM 411 CB PRO A 28 -10.249 -7.759 1.890 1.00 0.00 C ATOM 412 CG PRO A 28 -9.441 -8.624 0.892 1.00 0.00 C ATOM 413 CD PRO A 28 -10.468 -9.483 0.131 1.00 0.00 C ATOM 0 HA PRO A 28 -12.425 -7.674 2.126 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.814 -6.764 1.983 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.242 -8.204 2.885 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.874 -7.996 0.204 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.722 -9.253 1.417 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -10.275 -9.478 -0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -10.437 -10.523 0.456 1.00 0.00 H new ATOM 421 N PRO A 29 -12.146 -5.322 1.237 1.00 0.00 N ATOM 422 CA PRO A 29 -12.399 -4.005 0.622 1.00 0.00 C ATOM 423 C PRO A 29 -11.089 -3.356 0.170 1.00 0.00 C ATOM 424 O PRO A 29 -10.016 -3.892 0.371 1.00 0.00 O ATOM 425 CB PRO A 29 -13.044 -3.200 1.753 1.00 0.00 C ATOM 426 CG PRO A 29 -12.614 -3.881 3.074 1.00 0.00 C ATOM 427 CD PRO A 29 -12.192 -5.318 2.713 1.00 0.00 C ATOM 0 HA PRO A 29 -13.026 -4.064 -0.268 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -12.715 -2.161 1.727 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -14.130 -3.193 1.655 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -11.789 -3.340 3.538 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -13.435 -3.887 3.791 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -11.222 -5.568 3.142 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -12.906 -6.050 3.091 1.00 0.00 H new ATOM 435 N ASN A 30 -11.171 -2.205 -0.440 1.00 0.00 N ATOM 436 CA ASN A 30 -9.934 -1.518 -0.907 1.00 0.00 C ATOM 437 C ASN A 30 -10.213 -0.024 -1.093 1.00 0.00 C ATOM 438 O ASN A 30 -11.340 0.392 -1.272 1.00 0.00 O ATOM 439 CB ASN A 30 -9.492 -2.122 -2.242 1.00 0.00 C ATOM 440 CG ASN A 30 -9.324 -3.634 -2.091 1.00 0.00 C ATOM 441 OD1 ASN A 30 -8.468 -4.090 -1.362 1.00 0.00 O ATOM 442 ND2 ASN A 30 -10.109 -4.436 -2.756 1.00 0.00 N ATOM 0 H ASN A 30 -12.042 -1.711 -0.635 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.146 -1.649 -0.166 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.230 -1.903 -3.014 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.553 -1.672 -2.563 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.003 -5.446 -2.663 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.829 -4.053 -3.369 1.00 0.00 H new ATOM 449 N ARG A 31 -9.188 0.781 -1.059 1.00 0.00 N ATOM 450 CA ARG A 31 -9.372 2.250 -1.239 1.00 0.00 C ATOM 451 C ARG A 31 -8.930 2.637 -2.650 1.00 0.00 C ATOM 452 O ARG A 31 -9.584 3.401 -3.333 1.00 0.00 O ATOM 453 CB ARG A 31 -8.521 2.996 -0.209 1.00 0.00 C ATOM 454 CG ARG A 31 -9.418 3.519 0.916 1.00 0.00 C ATOM 455 CD ARG A 31 -9.107 2.765 2.210 1.00 0.00 C ATOM 456 NE ARG A 31 -10.317 2.017 2.652 1.00 0.00 N ATOM 457 CZ ARG A 31 -10.225 1.137 3.612 1.00 0.00 C ATOM 458 NH1 ARG A 31 -9.841 -0.081 3.347 1.00 0.00 N ATOM 459 NH2 ARG A 31 -10.518 1.476 4.837 1.00 0.00 N ATOM 0 H ARG A 31 -8.223 0.483 -0.913 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.420 2.514 -1.099 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.760 2.331 0.199 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.998 3.825 -0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.256 4.588 1.058 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.467 3.388 0.650 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.278 2.075 2.051 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.796 3.465 2.985 1.00 0.00 H new ATOM 0 HE ARG A 31 -11.217 2.192 2.205 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.612 -0.347 2.389 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.769 -0.768 4.098 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.819 2.428 5.045 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -10.446 0.789 5.587 1.00 0.00 H new ATOM 473 N CYS A 32 -7.829 2.099 -3.099 1.00 0.00 N ATOM 474 CA CYS A 32 -7.344 2.412 -4.470 1.00 0.00 C ATOM 475 C CYS A 32 -6.673 1.166 -5.039 1.00 0.00 C ATOM 476 O CYS A 32 -6.405 0.216 -4.330 1.00 0.00 O ATOM 477 CB CYS A 32 -6.343 3.576 -4.435 1.00 0.00 C ATOM 478 SG CYS A 32 -5.378 3.522 -2.906 1.00 0.00 S ATOM 0 H CYS A 32 -7.243 1.453 -2.571 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.185 2.708 -5.097 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.677 3.519 -5.296 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.875 4.525 -4.505 1.00 0.00 H new ATOM 483 N LEU A 33 -6.420 1.142 -6.312 1.00 0.00 N ATOM 484 CA LEU A 33 -5.783 -0.059 -6.910 1.00 0.00 C ATOM 485 C LEU A 33 -5.187 0.307 -8.265 1.00 0.00 C ATOM 486 O LEU A 33 -5.439 -0.335 -9.263 1.00 0.00 O ATOM 487 CB LEU A 33 -6.838 -1.145 -7.080 1.00 0.00 C ATOM 488 CG LEU A 33 -8.172 -0.489 -7.421 1.00 0.00 C ATOM 489 CD1 LEU A 33 -8.932 -1.367 -8.411 1.00 0.00 C ATOM 490 CD2 LEU A 33 -8.988 -0.319 -6.138 1.00 0.00 C ATOM 0 H LEU A 33 -6.625 1.899 -6.964 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.988 -0.424 -6.260 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.544 -1.835 -7.871 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.928 -1.729 -6.164 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.001 0.488 -7.873 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.886 -0.899 -8.655 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.342 -1.485 -9.320 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -9.112 -2.346 -7.966 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -9.943 0.150 -6.374 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -9.164 -1.295 -5.687 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -8.438 0.310 -5.438 1.00 0.00 H new ATOM 502 N LYS A 34 -4.402 1.344 -8.294 1.00 0.00 N ATOM 503 CA LYS A 34 -3.767 1.798 -9.567 1.00 0.00 C ATOM 504 C LYS A 34 -4.780 2.592 -10.367 1.00 0.00 C ATOM 505 O LYS A 34 -5.027 2.345 -11.531 1.00 0.00 O ATOM 506 CB LYS A 34 -3.277 0.601 -10.368 1.00 0.00 C ATOM 507 CG LYS A 34 -2.490 -0.304 -9.432 1.00 0.00 C ATOM 508 CD LYS A 34 -1.326 0.482 -8.829 1.00 0.00 C ATOM 509 CE LYS A 34 -1.366 0.364 -7.305 1.00 0.00 C ATOM 510 NZ LYS A 34 0.025 0.319 -6.774 1.00 0.00 N ATOM 0 H LYS A 34 -4.167 1.908 -7.477 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.907 2.429 -9.342 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.120 0.061 -10.800 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.650 0.929 -11.197 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.139 -0.680 -8.641 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.115 -1.171 -9.976 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.379 0.099 -9.209 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.388 1.529 -9.125 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.903 1.211 -6.878 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.907 -0.536 -7.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.002 0.239 -5.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.522 -0.503 -7.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.527 1.190 -7.041 1.00 0.00 H new ATOM 524 N ASP A 35 -5.357 3.550 -9.726 1.00 0.00 N ATOM 525 CA ASP A 35 -6.370 4.414 -10.398 1.00 0.00 C ATOM 526 C ASP A 35 -6.361 5.809 -9.759 1.00 0.00 C ATOM 527 O ASP A 35 -5.545 6.645 -10.090 1.00 0.00 O ATOM 528 CB ASP A 35 -7.757 3.786 -10.252 1.00 0.00 C ATOM 529 CG ASP A 35 -7.869 2.575 -11.180 1.00 0.00 C ATOM 530 OD1 ASP A 35 -7.302 1.547 -10.849 1.00 0.00 O ATOM 531 OD2 ASP A 35 -8.519 2.697 -12.205 1.00 0.00 O ATOM 0 H ASP A 35 -5.174 3.783 -8.750 1.00 0.00 H new ATOM 0 HA ASP A 35 -6.126 4.503 -11.457 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -7.923 3.482 -9.219 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.527 4.518 -10.497 1.00 0.00 H new ATOM 536 N THR A 36 -7.259 6.069 -8.846 1.00 0.00 N ATOM 537 CA THR A 36 -7.291 7.409 -8.192 1.00 0.00 C ATOM 538 C THR A 36 -7.971 7.292 -6.830 1.00 0.00 C ATOM 539 O THR A 36 -8.964 6.609 -6.678 1.00 0.00 O ATOM 540 CB THR A 36 -8.073 8.392 -9.070 1.00 0.00 C ATOM 541 OG1 THR A 36 -7.930 9.704 -8.548 1.00 0.00 O ATOM 542 CG2 THR A 36 -9.552 8.004 -9.085 1.00 0.00 C ATOM 0 H THR A 36 -7.971 5.412 -8.526 1.00 0.00 H new ATOM 0 HA THR A 36 -6.272 7.773 -8.062 1.00 0.00 H new ATOM 0 HB THR A 36 -7.684 8.360 -10.088 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.428 10.335 -9.109 1.00 0.00 H new ATOM 0 HG21 THR A 36 -10.106 8.705 -9.710 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.660 6.996 -9.486 1.00 0.00 H new ATOM 0 HG23 THR A 36 -9.946 8.034 -8.069 1.00 0.00 H new ATOM 550 N ASP A 37 -7.443 7.950 -5.834 1.00 0.00 N ATOM 551 CA ASP A 37 -8.060 7.871 -4.479 1.00 0.00 C ATOM 552 C ASP A 37 -7.172 8.598 -3.466 1.00 0.00 C ATOM 553 O ASP A 37 -7.644 9.098 -2.466 1.00 0.00 O ATOM 554 CB ASP A 37 -8.204 6.403 -4.073 1.00 0.00 C ATOM 555 CG ASP A 37 -9.565 6.188 -3.408 1.00 0.00 C ATOM 556 OD1 ASP A 37 -10.535 6.021 -4.130 1.00 0.00 O ATOM 557 OD2 ASP A 37 -9.614 6.193 -2.190 1.00 0.00 O ATOM 0 H ASP A 37 -6.612 8.538 -5.900 1.00 0.00 H new ATOM 0 HA ASP A 37 -9.043 8.342 -4.499 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -8.110 5.762 -4.949 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.404 6.124 -3.387 1.00 0.00 H new ATOM 562 N CYS A 38 -5.892 8.662 -3.716 1.00 0.00 N ATOM 563 CA CYS A 38 -4.980 9.362 -2.764 1.00 0.00 C ATOM 564 C CYS A 38 -4.454 10.643 -3.421 1.00 0.00 C ATOM 565 O CYS A 38 -3.474 10.609 -4.140 1.00 0.00 O ATOM 566 CB CYS A 38 -3.795 8.452 -2.409 1.00 0.00 C ATOM 567 SG CYS A 38 -4.294 6.712 -2.494 1.00 0.00 S ATOM 0 H CYS A 38 -5.438 8.261 -4.537 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.528 9.608 -1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.968 8.635 -3.096 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.435 8.686 -1.407 1.00 0.00 H new ATOM 572 N PRO A 39 -5.128 11.737 -3.162 1.00 0.00 N ATOM 573 CA PRO A 39 -4.761 13.051 -3.724 1.00 0.00 C ATOM 574 C PRO A 39 -3.568 13.649 -2.972 1.00 0.00 C ATOM 575 O PRO A 39 -2.804 14.420 -3.517 1.00 0.00 O ATOM 576 CB PRO A 39 -6.020 13.896 -3.511 1.00 0.00 C ATOM 577 CG PRO A 39 -6.808 13.224 -2.362 1.00 0.00 C ATOM 578 CD PRO A 39 -6.316 11.766 -2.286 1.00 0.00 C ATOM 0 HA PRO A 39 -4.459 12.997 -4.770 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -5.760 14.923 -3.255 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.619 13.937 -4.421 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -6.634 13.741 -1.418 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -7.880 13.262 -2.554 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.064 11.484 -1.264 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -7.081 11.069 -2.629 1.00 0.00 H new ATOM 586 N GLY A 40 -3.402 13.304 -1.725 1.00 0.00 N ATOM 587 CA GLY A 40 -2.258 13.860 -0.948 1.00 0.00 C ATOM 588 C GLY A 40 -0.941 13.430 -1.596 1.00 0.00 C ATOM 589 O GLY A 40 -0.713 13.651 -2.769 1.00 0.00 O ATOM 0 H GLY A 40 -4.007 12.663 -1.211 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.321 14.948 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.300 13.508 0.083 1.00 0.00 H new ATOM 593 N ILE A 41 -0.073 12.811 -0.842 1.00 0.00 N ATOM 594 CA ILE A 41 1.227 12.361 -1.415 1.00 0.00 C ATOM 595 C ILE A 41 1.450 10.891 -1.060 1.00 0.00 C ATOM 596 O ILE A 41 2.535 10.489 -0.691 1.00 0.00 O ATOM 597 CB ILE A 41 2.364 13.209 -0.836 1.00 0.00 C ATOM 598 CG1 ILE A 41 3.632 12.993 -1.667 1.00 0.00 C ATOM 599 CG2 ILE A 41 2.626 12.797 0.615 1.00 0.00 C ATOM 600 CD1 ILE A 41 4.816 13.680 -0.983 1.00 0.00 C ATOM 0 H ILE A 41 -0.209 12.598 0.146 1.00 0.00 H new ATOM 0 HA ILE A 41 1.210 12.477 -2.499 1.00 0.00 H new ATOM 0 HB ILE A 41 2.083 14.262 -0.866 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.830 11.927 -1.776 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.495 13.396 -2.670 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.435 13.402 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.723 12.951 1.206 1.00 0.00 H new ATOM 0 HG23 ILE A 41 2.907 11.744 0.649 1.00 0.00 H new ATOM 0 HD11 ILE A 41 5.718 13.526 -1.575 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.617 14.748 -0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 41 4.958 13.256 0.011 1.00 0.00 H new ATOM 612 N LYS A 42 0.429 10.087 -1.165 1.00 0.00 N ATOM 613 CA LYS A 42 0.583 8.645 -0.829 1.00 0.00 C ATOM 614 C LYS A 42 0.261 7.790 -2.054 1.00 0.00 C ATOM 615 O LYS A 42 0.025 8.292 -3.136 1.00 0.00 O ATOM 616 CB LYS A 42 -0.380 8.281 0.302 1.00 0.00 C ATOM 617 CG LYS A 42 -0.267 9.313 1.424 1.00 0.00 C ATOM 618 CD LYS A 42 -1.627 9.478 2.104 1.00 0.00 C ATOM 619 CE LYS A 42 -1.439 10.164 3.459 1.00 0.00 C ATOM 620 NZ LYS A 42 -2.685 10.023 4.265 1.00 0.00 N ATOM 0 H LYS A 42 -0.504 10.366 -1.469 1.00 0.00 H new ATOM 0 HA LYS A 42 1.610 8.459 -0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.403 8.248 -0.074 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.149 7.287 0.684 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.479 8.994 2.152 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.068 10.269 1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.291 10.069 1.474 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.099 8.505 2.239 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.597 9.719 3.990 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.204 11.219 3.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -2.557 10.489 5.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.478 10.467 3.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.890 9.014 4.413 1.00 0.00 H new ATOM 634 N LYS A 43 0.249 6.499 -1.884 1.00 0.00 N ATOM 635 CA LYS A 43 -0.060 5.587 -3.019 1.00 0.00 C ATOM 636 C LYS A 43 -0.741 4.340 -2.460 1.00 0.00 C ATOM 637 O LYS A 43 -0.743 4.116 -1.270 1.00 0.00 O ATOM 638 CB LYS A 43 1.239 5.186 -3.723 1.00 0.00 C ATOM 639 CG LYS A 43 1.985 6.439 -4.185 1.00 0.00 C ATOM 640 CD LYS A 43 1.216 7.103 -5.328 1.00 0.00 C ATOM 641 CE LYS A 43 1.664 8.558 -5.474 1.00 0.00 C ATOM 642 NZ LYS A 43 1.063 9.136 -6.709 1.00 0.00 N ATOM 0 H LYS A 43 0.442 6.032 -0.998 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.713 6.086 -3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.867 4.607 -3.046 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.018 4.547 -4.578 1.00 0.00 H new ATOM 0 HG2 LYS A 43 2.095 7.136 -3.354 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.990 6.175 -4.515 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.391 6.563 -6.259 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.145 7.060 -5.131 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.356 9.135 -4.602 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.751 8.613 -5.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.365 10.126 -6.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.378 8.590 -7.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.026 9.096 -6.642 1.00 0.00 H new ATOM 656 N CYS A 44 -1.323 3.520 -3.286 1.00 0.00 N ATOM 657 CA CYS A 44 -1.987 2.304 -2.741 1.00 0.00 C ATOM 658 C CYS A 44 -0.965 1.212 -2.435 1.00 0.00 C ATOM 659 O CYS A 44 -0.643 0.390 -3.268 1.00 0.00 O ATOM 660 CB CYS A 44 -3.030 1.771 -3.721 1.00 0.00 C ATOM 661 SG CYS A 44 -4.625 1.653 -2.872 1.00 0.00 S ATOM 0 H CYS A 44 -1.369 3.634 -4.299 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.484 2.588 -1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.110 2.433 -4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.729 0.793 -4.097 1.00 0.00 H new ATOM 666 N CYS A 45 -0.482 1.185 -1.225 1.00 0.00 N ATOM 667 CA CYS A 45 0.489 0.133 -0.829 1.00 0.00 C ATOM 668 C CYS A 45 -0.304 -1.034 -0.230 1.00 0.00 C ATOM 669 O CYS A 45 -1.506 -1.112 -0.388 1.00 0.00 O ATOM 670 CB CYS A 45 1.465 0.694 0.202 1.00 0.00 C ATOM 671 SG CYS A 45 2.548 1.915 -0.579 1.00 0.00 S ATOM 0 H CYS A 45 -0.721 1.851 -0.490 1.00 0.00 H new ATOM 0 HA CYS A 45 1.063 -0.206 -1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.916 1.154 1.023 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.060 -0.113 0.629 1.00 0.00 H new ATOM 676 N GLU A 46 0.337 -1.940 0.450 1.00 0.00 N ATOM 677 CA GLU A 46 -0.415 -3.083 1.038 1.00 0.00 C ATOM 678 C GLU A 46 -0.635 -2.841 2.532 1.00 0.00 C ATOM 679 O GLU A 46 0.233 -2.350 3.225 1.00 0.00 O ATOM 680 CB GLU A 46 0.385 -4.373 0.837 1.00 0.00 C ATOM 681 CG GLU A 46 0.767 -4.508 -0.640 1.00 0.00 C ATOM 682 CD GLU A 46 2.120 -5.214 -0.756 1.00 0.00 C ATOM 683 OE1 GLU A 46 2.304 -6.213 -0.081 1.00 0.00 O ATOM 684 OE2 GLU A 46 2.948 -4.743 -1.519 1.00 0.00 O ATOM 0 H GLU A 46 1.342 -1.940 0.624 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.383 -3.174 0.544 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.282 -4.358 1.456 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -0.206 -5.233 1.152 1.00 0.00 H new ATOM 0 HG2 GLU A 46 0.003 -5.073 -1.174 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.818 -3.523 -1.105 1.00 0.00 H new ATOM 691 N GLY A 47 -1.791 -3.184 3.034 1.00 0.00 N ATOM 692 CA GLY A 47 -2.067 -2.980 4.485 1.00 0.00 C ATOM 693 C GLY A 47 -2.431 -4.322 5.116 1.00 0.00 C ATOM 694 O GLY A 47 -3.241 -4.393 6.018 1.00 0.00 O ATOM 0 H GLY A 47 -2.557 -3.597 2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.192 -2.557 4.979 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.882 -2.269 4.617 1.00 0.00 H new ATOM 698 N SER A 48 -1.840 -5.380 4.625 1.00 0.00 N ATOM 699 CA SER A 48 -2.111 -6.758 5.146 1.00 0.00 C ATOM 700 C SER A 48 -3.466 -7.272 4.642 1.00 0.00 C ATOM 701 O SER A 48 -3.689 -8.464 4.559 1.00 0.00 O ATOM 702 CB SER A 48 -2.076 -6.787 6.679 1.00 0.00 C ATOM 703 OG SER A 48 -2.712 -7.974 7.138 1.00 0.00 O ATOM 0 H SER A 48 -1.162 -5.347 3.864 1.00 0.00 H new ATOM 0 HA SER A 48 -1.324 -7.413 4.772 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.045 -6.752 7.032 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.581 -5.910 7.083 1.00 0.00 H new ATOM 0 HG SER A 48 -2.691 -7.999 8.117 1.00 0.00 H new ATOM 709 N CYS A 49 -4.372 -6.400 4.296 1.00 0.00 N ATOM 710 CA CYS A 49 -5.686 -6.864 3.783 1.00 0.00 C ATOM 711 C CYS A 49 -6.374 -5.714 3.050 1.00 0.00 C ATOM 712 O CYS A 49 -7.083 -4.924 3.641 1.00 0.00 O ATOM 713 CB CYS A 49 -6.562 -7.347 4.935 1.00 0.00 C ATOM 714 SG CYS A 49 -7.999 -8.188 4.241 1.00 0.00 S ATOM 0 H CYS A 49 -4.257 -5.388 4.347 1.00 0.00 H new ATOM 0 HA CYS A 49 -5.531 -7.695 3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -6.001 -8.023 5.580 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.876 -6.505 5.552 1.00 0.00 H new ATOM 719 N GLY A 50 -6.170 -5.611 1.767 1.00 0.00 N ATOM 720 CA GLY A 50 -6.811 -4.508 1.001 1.00 0.00 C ATOM 721 C GLY A 50 -5.791 -3.394 0.772 1.00 0.00 C ATOM 722 O GLY A 50 -5.015 -3.059 1.646 1.00 0.00 O ATOM 0 H GLY A 50 -5.588 -6.242 1.217 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.181 -4.880 0.046 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -7.672 -4.122 1.548 1.00 0.00 H new ATOM 726 N MET A 51 -5.782 -2.818 -0.396 1.00 0.00 N ATOM 727 CA MET A 51 -4.808 -1.728 -0.680 1.00 0.00 C ATOM 728 C MET A 51 -5.340 -0.407 -0.123 1.00 0.00 C ATOM 729 O MET A 51 -6.532 -0.192 -0.039 1.00 0.00 O ATOM 730 CB MET A 51 -4.616 -1.604 -2.193 1.00 0.00 C ATOM 731 CG MET A 51 -4.299 -2.983 -2.779 1.00 0.00 C ATOM 732 SD MET A 51 -4.625 -2.975 -4.559 1.00 0.00 S ATOM 733 CE MET A 51 -4.351 -4.741 -4.846 1.00 0.00 C ATOM 0 H MET A 51 -6.407 -3.054 -1.167 1.00 0.00 H new ATOM 0 HA MET A 51 -3.853 -1.960 -0.208 1.00 0.00 H new ATOM 0 HB2 MET A 51 -5.517 -1.199 -2.653 1.00 0.00 H new ATOM 0 HB3 MET A 51 -3.806 -0.908 -2.412 1.00 0.00 H new ATOM 0 HG2 MET A 51 -3.256 -3.238 -2.591 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.907 -3.745 -2.291 1.00 0.00 H new ATOM 0 HE1 MET A 51 -4.502 -4.966 -5.902 1.00 0.00 H new ATOM 0 HE2 MET A 51 -3.332 -5.002 -4.562 1.00 0.00 H new ATOM 0 HE3 MET A 51 -5.054 -5.320 -4.248 1.00 0.00 H new ATOM 743 N ALA A 52 -4.465 0.481 0.255 1.00 0.00 N ATOM 744 CA ALA A 52 -4.914 1.793 0.802 1.00 0.00 C ATOM 745 C ALA A 52 -3.805 2.824 0.591 1.00 0.00 C ATOM 746 O ALA A 52 -2.710 2.487 0.202 1.00 0.00 O ATOM 747 CB ALA A 52 -5.211 1.654 2.292 1.00 0.00 C ATOM 0 H ALA A 52 -3.454 0.355 0.209 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.820 2.116 0.289 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.539 2.615 2.689 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -5.997 0.913 2.439 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.309 1.334 2.814 1.00 0.00 H new ATOM 753 N CYS A 53 -4.078 4.075 0.828 1.00 0.00 N ATOM 754 CA CYS A 53 -3.032 5.108 0.615 1.00 0.00 C ATOM 755 C CYS A 53 -2.065 5.153 1.805 1.00 0.00 C ATOM 756 O CYS A 53 -2.407 5.601 2.881 1.00 0.00 O ATOM 757 CB CYS A 53 -3.707 6.469 0.462 1.00 0.00 C ATOM 758 SG CYS A 53 -5.101 6.331 -0.682 1.00 0.00 S ATOM 0 H CYS A 53 -4.977 4.425 1.159 1.00 0.00 H new ATOM 0 HA CYS A 53 -2.466 4.861 -0.283 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.054 6.825 1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -2.990 7.202 0.091 1.00 0.00 H new ATOM 763 N PHE A 54 -0.850 4.712 1.607 1.00 0.00 N ATOM 764 CA PHE A 54 0.157 4.748 2.703 1.00 0.00 C ATOM 765 C PHE A 54 1.142 5.886 2.416 1.00 0.00 C ATOM 766 O PHE A 54 1.499 6.131 1.280 1.00 0.00 O ATOM 767 CB PHE A 54 0.916 3.417 2.750 1.00 0.00 C ATOM 768 CG PHE A 54 -0.027 2.308 3.152 1.00 0.00 C ATOM 769 CD1 PHE A 54 -0.937 1.792 2.225 1.00 0.00 C ATOM 770 CD2 PHE A 54 0.007 1.798 4.455 1.00 0.00 C ATOM 771 CE1 PHE A 54 -1.814 0.767 2.599 1.00 0.00 C ATOM 772 CE2 PHE A 54 -0.869 0.773 4.830 1.00 0.00 C ATOM 773 CZ PHE A 54 -1.780 0.258 3.902 1.00 0.00 C ATOM 0 H PHE A 54 -0.512 4.326 0.725 1.00 0.00 H new ATOM 0 HA PHE A 54 -0.338 4.909 3.661 1.00 0.00 H new ATOM 0 HB2 PHE A 54 1.352 3.201 1.775 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.740 3.482 3.460 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.964 2.184 1.219 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.710 2.196 5.172 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.517 0.369 1.882 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.842 0.380 5.836 1.00 0.00 H new ATOM 0 HZ PHE A 54 -2.457 -0.532 4.191 1.00 0.00 H new ATOM 783 N VAL A 55 1.581 6.588 3.424 1.00 0.00 N ATOM 784 CA VAL A 55 2.534 7.710 3.183 1.00 0.00 C ATOM 785 C VAL A 55 3.948 7.147 2.984 1.00 0.00 C ATOM 786 O VAL A 55 4.392 6.322 3.757 1.00 0.00 O ATOM 787 CB VAL A 55 2.524 8.655 4.388 1.00 0.00 C ATOM 788 CG1 VAL A 55 3.188 7.966 5.581 1.00 0.00 C ATOM 789 CG2 VAL A 55 3.301 9.929 4.043 1.00 0.00 C ATOM 0 H VAL A 55 1.323 6.435 4.399 1.00 0.00 H new ATOM 0 HA VAL A 55 2.233 8.257 2.290 1.00 0.00 H new ATOM 0 HB VAL A 55 1.495 8.911 4.640 1.00 0.00 H new ATOM 0 HG11 VAL A 55 3.181 8.638 6.439 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.640 7.057 5.828 1.00 0.00 H new ATOM 0 HG13 VAL A 55 4.217 7.711 5.328 1.00 0.00 H new ATOM 0 HG21 VAL A 55 3.295 10.602 4.900 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.330 9.671 3.792 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.832 10.422 3.191 1.00 0.00 H new ATOM 799 N PRO A 56 4.615 7.602 1.950 1.00 0.00 N ATOM 800 CA PRO A 56 5.981 7.148 1.630 1.00 0.00 C ATOM 801 C PRO A 56 7.006 7.841 2.532 1.00 0.00 C ATOM 802 O PRO A 56 6.657 8.588 3.426 1.00 0.00 O ATOM 803 CB PRO A 56 6.168 7.571 0.171 1.00 0.00 C ATOM 804 CG PRO A 56 5.162 8.719 -0.083 1.00 0.00 C ATOM 805 CD PRO A 56 4.079 8.609 1.006 1.00 0.00 C ATOM 0 HA PRO A 56 6.120 6.078 1.782 1.00 0.00 H new ATOM 0 HB2 PRO A 56 7.190 7.903 -0.009 1.00 0.00 H new ATOM 0 HB3 PRO A 56 5.981 6.735 -0.503 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.660 9.687 -0.036 1.00 0.00 H new ATOM 0 HG3 PRO A 56 4.722 8.635 -1.076 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.911 9.567 1.498 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.123 8.293 0.587 1.00 0.00 H new ATOM 813 N GLN A 57 8.267 7.600 2.302 1.00 0.00 N ATOM 814 CA GLN A 57 9.315 8.243 3.142 1.00 0.00 C ATOM 815 C GLN A 57 9.721 9.580 2.518 1.00 0.00 C ATOM 816 O GLN A 57 10.431 10.325 3.173 1.00 0.00 O ATOM 817 CB GLN A 57 10.538 7.328 3.226 1.00 0.00 C ATOM 818 CG GLN A 57 10.290 6.239 4.272 1.00 0.00 C ATOM 819 CD GLN A 57 11.311 6.375 5.403 1.00 0.00 C ATOM 820 OE1 GLN A 57 11.822 5.390 5.897 1.00 0.00 O ATOM 821 NE2 GLN A 57 11.634 7.564 5.837 1.00 0.00 N ATOM 822 OXT GLN A 57 9.317 9.835 1.396 1.00 0.00 O ATOM 0 H GLN A 57 8.617 6.985 1.568 1.00 0.00 H new ATOM 0 HA GLN A 57 8.921 8.414 4.144 1.00 0.00 H new ATOM 0 HB2 GLN A 57 10.734 6.875 2.254 1.00 0.00 H new ATOM 0 HB3 GLN A 57 11.422 7.908 3.492 1.00 0.00 H new ATOM 0 HG2 GLN A 57 9.278 6.325 4.669 1.00 0.00 H new ATOM 0 HG3 GLN A 57 10.370 5.254 3.813 1.00 0.00 H new ATOM 0 HE21 GLN A 57 11.206 8.392 5.423 1.00 0.00 H new ATOM 0 HE22 GLN A 57 12.315 7.665 6.590 1.00 0.00 H new