USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 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 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 80:sc= 0.0361 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.806 -0.237 -4.920 1.00 0.00 N ATOM 131 CA ILE A 10 -11.608 0.634 -5.138 1.00 0.00 C ATOM 132 C ILE A 10 -10.725 0.672 -3.876 1.00 0.00 C ATOM 133 O ILE A 10 -9.516 0.606 -3.990 1.00 0.00 O ATOM 134 CB ILE A 10 -12.173 2.001 -5.572 1.00 0.00 C ATOM 135 CG1 ILE A 10 -11.169 2.720 -6.486 1.00 0.00 C ATOM 136 CG2 ILE A 10 -12.572 2.895 -4.391 1.00 0.00 C ATOM 137 CD1 ILE A 10 -9.983 3.294 -5.704 1.00 0.00 C ATOM 0 HA ILE A 10 -10.936 0.261 -5.911 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.092 1.803 -6.124 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.802 2.023 -7.239 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -11.676 3.526 -7.017 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.962 3.841 -4.766 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.339 2.396 -3.800 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.699 3.084 -3.767 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.300 3.793 -6.392 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -10.345 4.012 -4.968 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -9.458 2.486 -5.194 1.00 0.00 H new ATOM 149 N SER A 11 -11.306 0.761 -2.698 1.00 0.00 N ATOM 150 CA SER A 11 -10.501 0.791 -1.429 1.00 0.00 C ATOM 151 C SER A 11 -9.774 -0.548 -1.224 1.00 0.00 C ATOM 152 O SER A 11 -8.664 -0.579 -0.719 1.00 0.00 O ATOM 153 CB SER A 11 -11.489 1.047 -0.287 1.00 0.00 C ATOM 154 OG SER A 11 -11.923 2.400 -0.342 1.00 0.00 O ATOM 0 H SER A 11 -12.315 0.815 -2.561 1.00 0.00 H new ATOM 0 HA SER A 11 -9.739 1.570 -1.466 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.343 0.375 -0.371 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.015 0.843 0.673 1.00 0.00 H new ATOM 0 HG SER A 11 -12.557 2.570 0.386 1.00 0.00 H new ATOM 160 N ARG A 12 -10.387 -1.646 -1.618 1.00 0.00 N ATOM 161 CA ARG A 12 -9.753 -2.998 -1.469 1.00 0.00 C ATOM 162 C ARG A 12 -8.469 -3.060 -2.312 1.00 0.00 C ATOM 163 O ARG A 12 -7.518 -3.711 -1.926 1.00 0.00 O ATOM 164 CB ARG A 12 -10.780 -4.028 -1.961 1.00 0.00 C ATOM 165 CG ARG A 12 -11.772 -4.358 -0.841 1.00 0.00 C ATOM 166 CD ARG A 12 -12.510 -5.663 -1.166 1.00 0.00 C ATOM 167 NE ARG A 12 -13.071 -6.135 0.134 1.00 0.00 N ATOM 168 CZ ARG A 12 -14.313 -6.532 0.218 1.00 0.00 C ATOM 169 NH1 ARG A 12 -15.250 -5.657 0.478 1.00 0.00 N ATOM 170 NH2 ARG A 12 -14.605 -7.797 0.042 1.00 0.00 N ATOM 0 H ARG A 12 -11.314 -1.660 -2.043 1.00 0.00 H new ATOM 0 HA ARG A 12 -9.479 -3.201 -0.434 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.314 -3.636 -2.827 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -10.270 -4.935 -2.285 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -11.244 -4.455 0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.488 -3.544 -0.726 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -13.301 -5.496 -1.897 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -11.832 -6.402 -1.593 1.00 0.00 H new ATOM 0 HE ARG A 12 -12.479 -6.148 0.965 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -15.008 -4.675 0.613 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -16.223 -5.956 0.546 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -13.864 -8.468 -0.160 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -15.573 -8.111 0.107 1.00 0.00 H new ATOM 184 N PHE A 13 -8.441 -2.384 -3.440 1.00 0.00 N ATOM 185 CA PHE A 13 -7.240 -2.361 -4.333 1.00 0.00 C ATOM 186 C PHE A 13 -6.351 -1.147 -3.981 1.00 0.00 C ATOM 187 O PHE A 13 -5.171 -1.152 -4.283 1.00 0.00 O ATOM 188 CB PHE A 13 -7.837 -2.359 -5.756 1.00 0.00 C ATOM 189 CG PHE A 13 -7.291 -1.271 -6.658 1.00 0.00 C ATOM 190 CD1 PHE A 13 -6.063 -1.439 -7.311 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.025 -0.092 -6.841 1.00 0.00 C ATOM 192 CE1 PHE A 13 -5.570 -0.429 -8.145 1.00 0.00 C ATOM 193 CE2 PHE A 13 -7.533 0.916 -7.676 1.00 0.00 C ATOM 194 CZ PHE A 13 -6.306 0.748 -8.328 1.00 0.00 C ATOM 0 H PHE A 13 -9.226 -1.832 -3.786 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.565 -3.210 -4.225 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.648 -3.328 -6.219 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.919 -2.246 -5.684 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.497 -2.348 -7.171 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.971 0.039 -6.337 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.622 -0.557 -8.647 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.100 1.824 -7.818 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.927 1.527 -8.973 1.00 0.00 H new ATOM 204 N ARG A 14 -6.901 -0.127 -3.348 1.00 0.00 N ATOM 205 CA ARG A 14 -6.118 1.093 -2.956 1.00 0.00 C ATOM 206 C ARG A 14 -4.937 0.686 -2.068 1.00 0.00 C ATOM 207 O ARG A 14 -3.855 1.216 -2.226 1.00 0.00 O ATOM 208 CB ARG A 14 -7.069 2.017 -2.183 1.00 0.00 C ATOM 209 CG ARG A 14 -7.553 3.148 -3.093 1.00 0.00 C ATOM 210 CD ARG A 14 -8.725 3.882 -2.430 1.00 0.00 C ATOM 211 NE ARG A 14 -8.877 5.167 -3.174 1.00 0.00 N ATOM 212 CZ ARG A 14 -9.068 6.285 -2.524 1.00 0.00 C ATOM 213 NH1 ARG A 14 -10.229 6.524 -1.970 1.00 0.00 N ATOM 214 NH2 ARG A 14 -8.089 7.150 -2.437 1.00 0.00 N ATOM 0 H ARG A 14 -7.885 -0.093 -3.082 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.722 1.602 -3.835 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.921 1.448 -1.812 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.560 2.432 -1.313 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.738 3.845 -3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.863 2.744 -4.057 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.638 3.289 -2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.525 4.063 -1.374 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.832 5.173 -4.193 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.981 5.839 -2.046 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.382 7.395 -1.462 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.190 6.948 -2.874 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.226 8.026 -1.933 1.00 0.00 H new ATOM 228 N ARG A 15 -5.135 -0.245 -1.155 1.00 0.00 N ATOM 229 CA ARG A 15 -4.012 -0.691 -0.268 1.00 0.00 C ATOM 230 C ARG A 15 -2.884 -1.289 -1.129 1.00 0.00 C ATOM 231 O ARG A 15 -1.724 -1.150 -0.787 1.00 0.00 O ATOM 232 CB ARG A 15 -4.582 -1.697 0.749 1.00 0.00 C ATOM 233 CG ARG A 15 -4.984 -3.028 0.099 1.00 0.00 C ATOM 234 CD ARG A 15 -5.490 -3.999 1.177 1.00 0.00 C ATOM 235 NE ARG A 15 -6.946 -4.192 0.904 1.00 0.00 N ATOM 236 CZ ARG A 15 -7.845 -3.692 1.711 1.00 0.00 C ATOM 237 NH1 ARG A 15 -8.148 -2.423 1.623 1.00 0.00 N ATOM 238 NH2 ARG A 15 -8.429 -4.463 2.594 1.00 0.00 N ATOM 0 H ARG A 15 -6.026 -0.712 -0.989 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.578 0.144 0.282 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.839 -1.885 1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.451 -1.259 1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.761 -2.860 -0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.131 -3.461 -0.423 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.955 -4.947 1.130 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.331 -3.592 2.175 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.241 -4.718 0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.685 -1.835 0.930 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.848 -2.021 2.247 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.182 -5.451 2.651 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.131 -4.075 3.225 1.00 0.00 H new ATOM 252 N LYS A 16 -3.214 -1.927 -2.236 1.00 0.00 N ATOM 253 CA LYS A 16 -2.166 -2.517 -3.130 1.00 0.00 C ATOM 254 C LYS A 16 -1.383 -1.368 -3.785 1.00 0.00 C ATOM 255 O LYS A 16 -0.183 -1.476 -3.956 1.00 0.00 O ATOM 256 CB LYS A 16 -2.891 -3.370 -4.181 1.00 0.00 C ATOM 257 CG LYS A 16 -2.206 -4.734 -4.326 1.00 0.00 C ATOM 258 CD LYS A 16 -2.741 -5.724 -3.284 1.00 0.00 C ATOM 259 CE LYS A 16 -1.829 -5.747 -2.048 1.00 0.00 C ATOM 260 NZ LYS A 16 -1.200 -7.103 -2.003 1.00 0.00 N ATOM 0 H LYS A 16 -4.173 -2.063 -2.556 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.460 -3.141 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.933 -3.508 -3.891 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.893 -2.853 -5.140 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.376 -5.127 -5.329 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.129 -4.620 -4.207 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.753 -5.443 -2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.800 -6.722 -3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.068 -4.969 -2.114 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.402 -5.556 -1.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.570 -7.166 -1.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.942 -7.828 -1.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.650 -7.259 -2.871 1.00 0.00 H new ATOM 274 N ILE A 17 -2.049 -0.282 -4.126 1.00 0.00 N ATOM 275 CA ILE A 17 -1.358 0.894 -4.751 1.00 0.00 C ATOM 276 C ILE A 17 -0.360 1.423 -3.707 1.00 0.00 C ATOM 277 O ILE A 17 0.762 1.757 -4.037 1.00 0.00 O ATOM 278 CB ILE A 17 -2.429 1.954 -5.071 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.497 1.391 -6.019 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.782 3.169 -5.745 1.00 0.00 C ATOM 281 CD1 ILE A 17 -4.760 2.257 -5.951 1.00 0.00 C ATOM 0 H ILE A 17 -3.053 -0.163 -3.995 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.833 0.637 -5.671 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.896 2.244 -4.130 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.115 1.368 -7.040 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.734 0.363 -5.745 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.548 3.912 -5.967 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.038 3.603 -5.077 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.300 2.857 -6.671 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.515 1.853 -6.626 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.147 2.257 -4.932 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.518 3.278 -6.247 1.00 0.00 H new ATOM 293 N ALA A 18 -0.769 1.483 -2.456 1.00 0.00 N ATOM 294 CA ALA A 18 0.136 1.969 -1.368 1.00 0.00 C ATOM 295 C ALA A 18 1.300 0.980 -1.207 1.00 0.00 C ATOM 296 O ALA A 18 2.426 1.406 -1.025 1.00 0.00 O ATOM 297 CB ALA A 18 -0.712 2.046 -0.093 1.00 0.00 C ATOM 0 H ALA A 18 -1.702 1.212 -2.144 1.00 0.00 H new ATOM 0 HA ALA A 18 0.562 2.947 -1.591 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.095 2.397 0.734 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.539 2.738 -0.248 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.106 1.057 0.142 1.00 0.00 H new ATOM 303 N LYS A 19 1.043 -0.312 -1.285 1.00 0.00 N ATOM 304 CA LYS A 19 2.136 -1.334 -1.152 1.00 0.00 C ATOM 305 C LYS A 19 3.196 -1.084 -2.239 1.00 0.00 C ATOM 306 O LYS A 19 4.377 -1.254 -1.993 1.00 0.00 O ATOM 307 CB LYS A 19 1.478 -2.710 -1.315 1.00 0.00 C ATOM 308 CG LYS A 19 0.881 -3.167 0.023 1.00 0.00 C ATOM 309 CD LYS A 19 1.225 -4.636 0.296 1.00 0.00 C ATOM 310 CE LYS A 19 2.616 -4.747 0.935 1.00 0.00 C ATOM 311 NZ LYS A 19 3.002 -6.187 0.841 1.00 0.00 N ATOM 0 H LYS A 19 0.113 -0.703 -1.437 1.00 0.00 H new ATOM 0 HA LYS A 19 2.637 -1.276 -0.186 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.697 -2.661 -2.074 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.214 -3.436 -1.661 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.264 -2.543 0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.201 -3.039 0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.478 -5.075 0.957 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.199 -5.202 -0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.336 -4.116 0.414 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.595 -4.416 1.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.943 -6.322 1.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.307 -6.767 1.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.025 -6.476 -0.158 1.00 0.00 H new ATOM 325 N ARG A 20 2.778 -0.669 -3.417 1.00 0.00 N ATOM 326 CA ARG A 20 3.739 -0.382 -4.528 1.00 0.00 C ATOM 327 C ARG A 20 4.558 0.857 -4.126 1.00 0.00 C ATOM 328 O ARG A 20 5.758 0.893 -4.328 1.00 0.00 O ATOM 329 CB ARG A 20 2.887 -0.111 -5.776 1.00 0.00 C ATOM 330 CG ARG A 20 3.538 -0.736 -7.017 1.00 0.00 C ATOM 331 CD ARG A 20 2.535 -1.644 -7.741 1.00 0.00 C ATOM 332 NE ARG A 20 2.923 -3.044 -7.397 1.00 0.00 N ATOM 333 CZ ARG A 20 3.320 -3.872 -8.329 1.00 0.00 C ATOM 334 NH1 ARG A 20 4.528 -3.762 -8.820 1.00 0.00 N ATOM 335 NH2 ARG A 20 2.505 -4.800 -8.760 1.00 0.00 N ATOM 0 H ARG A 20 1.798 -0.516 -3.655 1.00 0.00 H new ATOM 0 HA ARG A 20 4.429 -1.202 -4.726 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.887 -0.522 -5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.773 0.963 -5.920 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.881 0.049 -7.691 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.416 -1.312 -6.725 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.515 -1.432 -7.420 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.570 -1.483 -8.818 1.00 0.00 H new ATOM 0 HE ARG A 20 2.878 -3.358 -6.427 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.154 -3.034 -8.476 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.844 -4.404 -9.547 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.566 -4.875 -8.370 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.809 -5.448 -9.486 1.00 0.00 H new ATOM 349 N SER A 21 3.910 1.853 -3.552 1.00 0.00 N ATOM 350 CA SER A 21 4.613 3.102 -3.107 1.00 0.00 C ATOM 351 C SER A 21 5.642 2.743 -2.023 1.00 0.00 C ATOM 352 O SER A 21 6.740 3.263 -2.030 1.00 0.00 O ATOM 353 CB SER A 21 3.529 4.025 -2.537 1.00 0.00 C ATOM 354 OG SER A 21 4.018 5.361 -2.468 1.00 0.00 O ATOM 0 H SER A 21 2.906 1.849 -3.372 1.00 0.00 H new ATOM 0 HA SER A 21 5.144 3.589 -3.925 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.639 3.986 -3.165 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.234 3.685 -1.544 1.00 0.00 H new ATOM 0 HG SER A 21 3.321 5.946 -2.105 1.00 0.00 H new ATOM 360 N ILE A 22 5.287 1.860 -1.111 1.00 0.00 N ATOM 361 CA ILE A 22 6.212 1.430 -0.009 1.00 0.00 C ATOM 362 C ILE A 22 7.446 0.737 -0.609 1.00 0.00 C ATOM 363 O ILE A 22 8.544 0.961 -0.143 1.00 0.00 O ATOM 364 CB ILE A 22 5.399 0.483 0.892 1.00 0.00 C ATOM 365 CG1 ILE A 22 4.309 1.277 1.627 1.00 0.00 C ATOM 366 CG2 ILE A 22 6.296 -0.198 1.935 1.00 0.00 C ATOM 367 CD1 ILE A 22 3.174 0.340 2.051 1.00 0.00 C ATOM 0 H ILE A 22 4.372 1.410 -1.086 1.00 0.00 H new ATOM 0 HA ILE A 22 6.581 2.274 0.574 1.00 0.00 H new ATOM 0 HB ILE A 22 4.952 -0.281 0.256 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.733 1.767 2.503 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.920 2.062 0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.693 -0.860 2.556 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.067 -0.778 1.428 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.765 0.560 2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.406 0.912 2.571 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.741 -0.130 1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.567 -0.429 2.716 1.00 0.00 H new ATOM 379 N LYS A 23 7.275 -0.080 -1.626 1.00 0.00 N ATOM 380 CA LYS A 23 8.443 -0.778 -2.262 1.00 0.00 C ATOM 381 C LYS A 23 9.404 0.277 -2.828 1.00 0.00 C ATOM 382 O LYS A 23 10.605 0.158 -2.679 1.00 0.00 O ATOM 383 CB LYS A 23 7.869 -1.655 -3.380 1.00 0.00 C ATOM 384 CG LYS A 23 7.193 -2.896 -2.786 1.00 0.00 C ATOM 385 CD LYS A 23 6.217 -3.481 -3.809 1.00 0.00 C ATOM 386 CE LYS A 23 6.968 -4.379 -4.802 1.00 0.00 C ATOM 387 NZ LYS A 23 6.462 -5.768 -4.587 1.00 0.00 N ATOM 0 H LYS A 23 6.370 -0.294 -2.045 1.00 0.00 H new ATOM 0 HA LYS A 23 8.998 -1.389 -1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.148 -1.085 -3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.665 -1.956 -4.061 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.944 -3.639 -2.517 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.663 -2.632 -1.871 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.445 -4.057 -3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.713 -2.676 -4.344 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.790 -4.056 -5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.044 -4.328 -4.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.944 -6.418 -5.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.652 -6.059 -3.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.437 -5.795 -4.764 1.00 0.00 H new ATOM 401 N THR A 24 8.883 1.305 -3.460 1.00 0.00 N ATOM 402 CA THR A 24 9.753 2.386 -4.027 1.00 0.00 C ATOM 403 C THR A 24 10.299 3.241 -2.867 1.00 0.00 C ATOM 404 O THR A 24 11.440 3.659 -2.901 1.00 0.00 O ATOM 405 CB THR A 24 8.853 3.197 -4.975 1.00 0.00 C ATOM 406 OG1 THR A 24 8.228 2.332 -5.920 1.00 0.00 O ATOM 407 CG2 THR A 24 9.666 4.253 -5.730 1.00 0.00 C ATOM 0 H THR A 24 7.883 1.441 -3.608 1.00 0.00 H new ATOM 0 HA THR A 24 10.615 2.003 -4.574 1.00 0.00 H new ATOM 0 HB THR A 24 8.095 3.695 -4.371 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.457 1.894 -5.503 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.007 4.813 -6.394 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.128 4.935 -5.016 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.442 3.763 -6.318 1.00 0.00 H new ATOM 415 N LEU A 25 9.496 3.483 -1.851 1.00 0.00 N ATOM 416 CA LEU A 25 9.931 4.291 -0.664 1.00 0.00 C ATOM 417 C LEU A 25 10.920 3.500 0.217 1.00 0.00 C ATOM 418 O LEU A 25 11.590 4.082 1.048 1.00 0.00 O ATOM 419 CB LEU A 25 8.661 4.601 0.149 1.00 0.00 C ATOM 420 CG LEU A 25 8.236 6.076 0.055 1.00 0.00 C ATOM 421 CD1 LEU A 25 9.422 7.029 0.251 1.00 0.00 C ATOM 422 CD2 LEU A 25 7.580 6.345 -1.304 1.00 0.00 C ATOM 0 H LEU A 25 8.535 3.145 -1.796 1.00 0.00 H new ATOM 0 HA LEU A 25 10.437 5.199 -0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.846 3.970 -0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.833 4.343 1.194 1.00 0.00 H new ATOM 0 HG LEU A 25 7.522 6.263 0.857 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.076 8.060 0.177 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.863 6.864 1.234 1.00 0.00 H new ATOM 0 HD13 LEU A 25 10.171 6.841 -0.518 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.282 7.392 -1.363 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.290 6.125 -2.101 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.701 5.710 -1.416 1.00 0.00 H new ATOM 434 N GLU A 26 11.016 2.200 0.054 1.00 0.00 N ATOM 435 CA GLU A 26 11.949 1.369 0.874 1.00 0.00 C ATOM 436 C GLU A 26 13.192 0.976 0.055 1.00 0.00 C ATOM 437 O GLU A 26 14.290 0.993 0.585 1.00 0.00 O ATOM 438 CB GLU A 26 11.106 0.153 1.273 1.00 0.00 C ATOM 439 CG GLU A 26 11.793 -0.638 2.387 1.00 0.00 C ATOM 440 CD GLU A 26 11.682 -2.134 2.101 1.00 0.00 C ATOM 441 OE1 GLU A 26 12.291 -2.576 1.141 1.00 0.00 O ATOM 442 OE2 GLU A 26 10.992 -2.811 2.845 1.00 0.00 O ATOM 0 H GLU A 26 10.473 1.672 -0.629 1.00 0.00 H new ATOM 0 HA GLU A 26 12.339 1.893 1.746 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.121 0.480 1.607 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.952 -0.489 0.406 1.00 0.00 H new ATOM 0 HG2 GLU A 26 12.841 -0.349 2.458 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.333 -0.407 3.347 1.00 0.00 H new