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 84:sc= 0.223 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.567 -0.918 -3.871 1.00 0.00 N ATOM 131 CA ILE A 10 -11.599 0.130 -4.320 1.00 0.00 C ATOM 132 C ILE A 10 -10.581 0.361 -3.189 1.00 0.00 C ATOM 133 O ILE A 10 -9.420 0.594 -3.448 1.00 0.00 O ATOM 134 CB ILE A 10 -12.425 1.389 -4.636 1.00 0.00 C ATOM 135 CG1 ILE A 10 -11.516 2.388 -5.364 1.00 0.00 C ATOM 136 CG2 ILE A 10 -13.017 2.018 -3.364 1.00 0.00 C ATOM 137 CD1 ILE A 10 -12.222 3.734 -5.550 1.00 0.00 C ATOM 0 HA ILE A 10 -11.039 -0.157 -5.210 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.269 1.115 -5.269 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.597 2.530 -4.796 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -11.231 1.985 -6.336 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.593 2.904 -3.630 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.668 1.297 -2.871 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.210 2.300 -2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -11.557 4.425 -6.068 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -13.128 3.591 -6.139 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -12.484 4.145 -4.575 1.00 0.00 H new ATOM 149 N SER A 11 -11.013 0.287 -1.948 1.00 0.00 N ATOM 150 CA SER A 11 -10.105 0.483 -0.774 1.00 0.00 C ATOM 151 C SER A 11 -9.023 -0.607 -0.803 1.00 0.00 C ATOM 152 O SER A 11 -7.864 -0.327 -0.543 1.00 0.00 O ATOM 153 CB SER A 11 -11.030 0.375 0.444 1.00 0.00 C ATOM 154 OG SER A 11 -10.385 0.884 1.602 1.00 0.00 O ATOM 0 H SER A 11 -11.983 0.094 -1.698 1.00 0.00 H new ATOM 0 HA SER A 11 -9.576 1.436 -0.765 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.951 0.929 0.260 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.311 -0.666 0.604 1.00 0.00 H new ATOM 0 HG SER A 11 -10.988 0.810 2.371 1.00 0.00 H new ATOM 160 N ARG A 12 -9.387 -1.829 -1.136 1.00 0.00 N ATOM 161 CA ARG A 12 -8.382 -2.936 -1.211 1.00 0.00 C ATOM 162 C ARG A 12 -7.462 -2.615 -2.399 1.00 0.00 C ATOM 163 O ARG A 12 -6.263 -2.789 -2.306 1.00 0.00 O ATOM 164 CB ARG A 12 -9.150 -4.244 -1.444 1.00 0.00 C ATOM 165 CG ARG A 12 -9.224 -5.041 -0.137 1.00 0.00 C ATOM 166 CD ARG A 12 -8.079 -6.061 -0.069 1.00 0.00 C ATOM 167 NE ARG A 12 -8.671 -7.380 -0.442 1.00 0.00 N ATOM 168 CZ ARG A 12 -8.050 -8.487 -0.127 1.00 0.00 C ATOM 169 NH1 ARG A 12 -8.120 -8.942 1.098 1.00 0.00 N ATOM 170 NH2 ARG A 12 -7.365 -9.128 -1.039 1.00 0.00 N ATOM 0 H ARG A 12 -10.343 -2.104 -1.359 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.787 -3.036 -0.303 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -10.155 -4.027 -1.806 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -8.655 -4.835 -2.214 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.167 -4.363 0.714 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -10.183 -5.555 -0.071 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.274 -5.789 -0.752 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.649 -6.097 0.932 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.559 -7.418 -0.942 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.657 -8.434 1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.638 -9.805 1.350 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.317 -8.764 -1.991 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.879 -9.992 -0.798 1.00 0.00 H new ATOM 184 N PHE A 13 -8.031 -2.139 -3.489 1.00 0.00 N ATOM 185 CA PHE A 13 -7.234 -1.771 -4.704 1.00 0.00 C ATOM 186 C PHE A 13 -6.274 -0.630 -4.319 1.00 0.00 C ATOM 187 O PHE A 13 -5.125 -0.639 -4.721 1.00 0.00 O ATOM 188 CB PHE A 13 -8.280 -1.386 -5.772 1.00 0.00 C ATOM 189 CG PHE A 13 -7.849 -0.218 -6.637 1.00 0.00 C ATOM 190 CD1 PHE A 13 -6.978 -0.422 -7.716 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.326 1.069 -6.361 1.00 0.00 C ATOM 192 CE1 PHE A 13 -6.587 0.661 -8.512 1.00 0.00 C ATOM 193 CE2 PHE A 13 -7.934 2.151 -7.156 1.00 0.00 C ATOM 194 CZ PHE A 13 -7.065 1.946 -8.231 1.00 0.00 C ATOM 0 H PHE A 13 -9.035 -1.989 -3.585 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.606 -2.569 -5.099 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.474 -2.249 -6.409 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.219 -1.137 -5.278 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.609 -1.414 -7.933 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.999 1.227 -5.531 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.916 0.505 -9.344 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.302 3.143 -6.939 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.762 2.780 -8.846 1.00 0.00 H new ATOM 204 N ARG A 14 -6.729 0.331 -3.538 1.00 0.00 N ATOM 205 CA ARG A 14 -5.855 1.469 -3.107 1.00 0.00 C ATOM 206 C ARG A 14 -4.694 0.918 -2.267 1.00 0.00 C ATOM 207 O ARG A 14 -3.582 1.398 -2.376 1.00 0.00 O ATOM 208 CB ARG A 14 -6.749 2.407 -2.287 1.00 0.00 C ATOM 209 CG ARG A 14 -7.649 3.199 -3.240 1.00 0.00 C ATOM 210 CD ARG A 14 -8.873 3.733 -2.490 1.00 0.00 C ATOM 211 NE ARG A 14 -9.031 5.145 -2.946 1.00 0.00 N ATOM 212 CZ ARG A 14 -8.411 6.113 -2.319 1.00 0.00 C ATOM 213 NH1 ARG A 14 -8.907 6.587 -1.205 1.00 0.00 N ATOM 214 NH2 ARG A 14 -7.299 6.591 -2.814 1.00 0.00 N ATOM 0 H ARG A 14 -7.683 0.371 -3.179 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.420 2.007 -3.949 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.356 1.832 -1.587 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.137 3.087 -1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.090 4.027 -3.675 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.968 2.562 -4.065 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.762 3.144 -2.718 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.726 3.682 -1.411 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.624 5.357 -3.749 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.773 6.203 -0.828 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.427 7.341 -0.713 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.922 6.210 -3.682 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.809 7.345 -2.333 1.00 0.00 H new ATOM 228 N ARG A 15 -4.946 -0.087 -1.453 1.00 0.00 N ATOM 229 CA ARG A 15 -3.877 -0.706 -0.605 1.00 0.00 C ATOM 230 C ARG A 15 -2.808 -1.333 -1.516 1.00 0.00 C ATOM 231 O ARG A 15 -1.632 -1.278 -1.209 1.00 0.00 O ATOM 232 CB ARG A 15 -4.570 -1.775 0.250 1.00 0.00 C ATOM 233 CG ARG A 15 -4.195 -1.599 1.726 1.00 0.00 C ATOM 234 CD ARG A 15 -4.841 -0.325 2.284 1.00 0.00 C ATOM 235 NE ARG A 15 -4.610 -0.376 3.758 1.00 0.00 N ATOM 236 CZ ARG A 15 -5.522 0.059 4.588 1.00 0.00 C ATOM 237 NH1 ARG A 15 -6.669 -0.568 4.688 1.00 0.00 N ATOM 238 NH2 ARG A 15 -5.280 1.119 5.317 1.00 0.00 N ATOM 0 H ARG A 15 -5.867 -0.510 -1.341 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.379 0.026 0.031 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.651 -1.702 0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.279 -2.769 -0.091 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.526 -2.465 2.299 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.111 -1.543 1.830 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.392 0.567 1.847 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.906 -0.291 2.054 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.734 -0.753 4.120 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.850 -1.395 4.119 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.381 -0.229 5.335 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.384 1.600 5.236 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.987 1.464 5.966 1.00 0.00 H new ATOM 252 N LYS A 16 -3.205 -1.913 -2.629 1.00 0.00 N ATOM 253 CA LYS A 16 -2.217 -2.532 -3.569 1.00 0.00 C ATOM 254 C LYS A 16 -1.414 -1.407 -4.238 1.00 0.00 C ATOM 255 O LYS A 16 -0.216 -1.536 -4.424 1.00 0.00 O ATOM 256 CB LYS A 16 -3.039 -3.334 -4.588 1.00 0.00 C ATOM 257 CG LYS A 16 -2.135 -4.289 -5.378 1.00 0.00 C ATOM 258 CD LYS A 16 -1.681 -5.455 -4.491 1.00 0.00 C ATOM 259 CE LYS A 16 -0.156 -5.427 -4.318 1.00 0.00 C ATOM 260 NZ LYS A 16 0.124 -6.112 -3.019 1.00 0.00 N ATOM 0 H LYS A 16 -4.178 -1.983 -2.926 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.506 -3.191 -3.070 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.814 -3.901 -4.073 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.544 -2.653 -5.273 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.671 -4.672 -6.246 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.265 -3.749 -5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.166 -5.391 -3.517 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.986 -6.401 -4.937 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.340 -5.938 -5.143 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.217 -4.403 -4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.150 -6.124 -2.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.351 -5.601 -2.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.232 -7.089 -3.058 1.00 0.00 H new ATOM 274 N ILE A 17 -2.064 -0.313 -4.577 1.00 0.00 N ATOM 275 CA ILE A 17 -1.358 0.843 -5.215 1.00 0.00 C ATOM 276 C ILE A 17 -0.405 1.422 -4.152 1.00 0.00 C ATOM 277 O ILE A 17 0.726 1.760 -4.452 1.00 0.00 O ATOM 278 CB ILE A 17 -2.480 1.804 -5.667 1.00 0.00 C ATOM 279 CG1 ILE A 17 -2.807 1.544 -7.143 1.00 0.00 C ATOM 280 CG2 ILE A 17 -2.083 3.277 -5.519 1.00 0.00 C ATOM 281 CD1 ILE A 17 -3.509 0.194 -7.315 1.00 0.00 C ATOM 0 H ILE A 17 -3.065 -0.174 -4.436 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.746 0.604 -6.085 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.342 1.615 -5.027 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.444 2.342 -7.525 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.890 1.560 -7.732 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.906 3.911 -5.850 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.859 3.490 -4.474 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.202 3.479 -6.128 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.731 0.031 -8.370 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.859 -0.603 -6.954 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.438 0.191 -6.744 1.00 0.00 H new ATOM 293 N ALA A 18 -0.864 1.511 -2.920 1.00 0.00 N ATOM 294 CA ALA A 18 -0.026 2.039 -1.798 1.00 0.00 C ATOM 295 C ALA A 18 1.133 1.066 -1.541 1.00 0.00 C ATOM 296 O ALA A 18 2.219 1.503 -1.217 1.00 0.00 O ATOM 297 CB ALA A 18 -0.942 2.118 -0.573 1.00 0.00 C ATOM 0 H ALA A 18 -1.806 1.232 -2.644 1.00 0.00 H new ATOM 0 HA ALA A 18 0.396 3.018 -2.026 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.379 2.499 0.279 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.776 2.787 -0.785 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.324 1.124 -0.340 1.00 0.00 H new ATOM 303 N LYS A 19 0.918 -0.226 -1.692 1.00 0.00 N ATOM 304 CA LYS A 19 2.011 -1.225 -1.471 1.00 0.00 C ATOM 305 C LYS A 19 3.148 -0.901 -2.448 1.00 0.00 C ATOM 306 O LYS A 19 4.301 -0.902 -2.065 1.00 0.00 O ATOM 307 CB LYS A 19 1.423 -2.614 -1.756 1.00 0.00 C ATOM 308 CG LYS A 19 0.813 -3.202 -0.480 1.00 0.00 C ATOM 309 CD LYS A 19 1.919 -3.658 0.481 1.00 0.00 C ATOM 310 CE LYS A 19 1.874 -2.822 1.767 1.00 0.00 C ATOM 311 NZ LYS A 19 0.904 -3.504 2.674 1.00 0.00 N ATOM 0 H LYS A 19 0.021 -0.630 -1.962 1.00 0.00 H new ATOM 0 HA LYS A 19 2.401 -1.197 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.661 -2.542 -2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.202 -3.276 -2.134 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.184 -2.457 0.007 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.171 -4.046 -0.732 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.793 -4.714 0.719 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.893 -3.553 0.003 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.860 -2.762 2.227 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.558 -1.800 1.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.834 -2.976 3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.030 -3.540 2.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.232 -4.472 2.869 1.00 0.00 H new ATOM 325 N ARG A 20 2.822 -0.611 -3.688 1.00 0.00 N ATOM 326 CA ARG A 20 3.866 -0.266 -4.704 1.00 0.00 C ATOM 327 C ARG A 20 4.469 1.103 -4.350 1.00 0.00 C ATOM 328 O ARG A 20 5.669 1.285 -4.432 1.00 0.00 O ATOM 329 CB ARG A 20 3.150 -0.212 -6.060 1.00 0.00 C ATOM 330 CG ARG A 20 3.253 -1.573 -6.757 1.00 0.00 C ATOM 331 CD ARG A 20 3.169 -1.387 -8.276 1.00 0.00 C ATOM 332 NE ARG A 20 3.164 -2.767 -8.845 1.00 0.00 N ATOM 333 CZ ARG A 20 2.268 -3.108 -9.734 1.00 0.00 C ATOM 334 NH1 ARG A 20 1.049 -3.387 -9.349 1.00 0.00 N ATOM 335 NH2 ARG A 20 2.599 -3.167 -10.999 1.00 0.00 N ATOM 0 H ARG A 20 1.865 -0.599 -4.041 1.00 0.00 H new ATOM 0 HA ARG A 20 4.676 -0.995 -4.730 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.103 0.056 -5.918 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.595 0.562 -6.686 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.193 -2.057 -6.492 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.451 -2.228 -6.417 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.267 -0.843 -8.556 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.016 -0.811 -8.649 1.00 0.00 H new ATOM 0 HE ARG A 20 3.861 -3.446 -8.539 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.803 -3.338 -8.360 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.345 -3.654 -10.037 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.552 -2.947 -11.287 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.904 -3.433 -11.696 1.00 0.00 H new ATOM 349 N SER A 21 3.640 2.048 -3.953 1.00 0.00 N ATOM 350 CA SER A 21 4.123 3.418 -3.575 1.00 0.00 C ATOM 351 C SER A 21 4.970 3.384 -2.289 1.00 0.00 C ATOM 352 O SER A 21 5.734 4.301 -2.043 1.00 0.00 O ATOM 353 CB SER A 21 2.866 4.263 -3.344 1.00 0.00 C ATOM 354 OG SER A 21 2.187 4.459 -4.579 1.00 0.00 O ATOM 0 H SER A 21 2.631 1.922 -3.875 1.00 0.00 H new ATOM 0 HA SER A 21 4.757 3.828 -4.361 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.208 3.766 -2.631 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.138 5.225 -2.910 1.00 0.00 H new ATOM 0 HG SER A 21 1.611 3.688 -4.761 1.00 0.00 H new ATOM 360 N ILE A 22 4.844 2.357 -1.478 1.00 0.00 N ATOM 361 CA ILE A 22 5.633 2.259 -0.212 1.00 0.00 C ATOM 362 C ILE A 22 6.815 1.298 -0.387 1.00 0.00 C ATOM 363 O ILE A 22 7.859 1.555 0.170 1.00 0.00 O ATOM 364 CB ILE A 22 4.634 1.779 0.856 1.00 0.00 C ATOM 365 CG1 ILE A 22 3.843 2.983 1.379 1.00 0.00 C ATOM 366 CG2 ILE A 22 5.345 1.103 2.037 1.00 0.00 C ATOM 367 CD1 ILE A 22 2.495 2.530 1.942 1.00 0.00 C ATOM 0 H ILE A 22 4.216 1.571 -1.646 1.00 0.00 H new ATOM 0 HA ILE A 22 6.076 3.211 0.079 1.00 0.00 H new ATOM 0 HB ILE A 22 3.971 1.048 0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.415 3.494 2.154 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.686 3.701 0.574 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.606 0.778 2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.905 0.239 1.679 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.030 1.811 2.503 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.945 3.396 2.310 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.919 2.040 1.157 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.660 1.830 2.761 1.00 0.00 H new ATOM 379 N LYS A 23 6.674 0.219 -1.128 1.00 0.00 N ATOM 380 CA LYS A 23 7.809 -0.746 -1.314 1.00 0.00 C ATOM 381 C LYS A 23 9.028 -0.068 -1.954 1.00 0.00 C ATOM 382 O LYS A 23 10.083 -0.072 -1.353 1.00 0.00 O ATOM 383 CB LYS A 23 7.295 -1.901 -2.181 1.00 0.00 C ATOM 384 CG LYS A 23 6.402 -2.825 -1.343 1.00 0.00 C ATOM 385 CD LYS A 23 7.261 -3.742 -0.465 1.00 0.00 C ATOM 386 CE LYS A 23 6.361 -4.633 0.399 1.00 0.00 C ATOM 387 NZ LYS A 23 6.006 -3.837 1.614 1.00 0.00 N ATOM 0 H LYS A 23 5.814 -0.035 -1.615 1.00 0.00 H new ATOM 0 HA LYS A 23 8.144 -1.119 -0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.733 -1.509 -3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.135 -2.464 -2.588 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.737 -2.230 -0.717 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.771 -3.425 -1.999 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.905 -4.360 -1.091 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.913 -3.144 0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.464 -4.924 -0.148 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.878 -5.552 0.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.393 -4.404 2.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.874 -3.580 2.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.504 -2.972 1.328 1.00 0.00 H new ATOM 401 N THR A 24 8.914 0.512 -3.128 1.00 0.00 N ATOM 402 CA THR A 24 10.101 1.187 -3.756 1.00 0.00 C ATOM 403 C THR A 24 10.654 2.258 -2.799 1.00 0.00 C ATOM 404 O THR A 24 11.857 2.422 -2.690 1.00 0.00 O ATOM 405 CB THR A 24 9.611 1.799 -5.077 1.00 0.00 C ATOM 406 OG1 THR A 24 9.253 0.751 -5.972 1.00 0.00 O ATOM 407 CG2 THR A 24 10.705 2.661 -5.716 1.00 0.00 C ATOM 0 H THR A 24 8.055 0.548 -3.677 1.00 0.00 H new ATOM 0 HA THR A 24 10.914 0.487 -3.951 1.00 0.00 H new ATOM 0 HB THR A 24 8.747 2.431 -4.872 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.938 1.135 -6.817 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.336 3.084 -6.650 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.977 3.467 -5.035 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.582 2.046 -5.918 1.00 0.00 H new ATOM 415 N LEU A 25 9.781 2.960 -2.109 1.00 0.00 N ATOM 416 CA LEU A 25 10.215 4.014 -1.140 1.00 0.00 C ATOM 417 C LEU A 25 10.927 3.332 0.037 1.00 0.00 C ATOM 418 O LEU A 25 11.918 3.836 0.532 1.00 0.00 O ATOM 419 CB LEU A 25 8.935 4.717 -0.664 1.00 0.00 C ATOM 420 CG LEU A 25 9.282 6.079 -0.050 1.00 0.00 C ATOM 421 CD1 LEU A 25 8.279 7.140 -0.514 1.00 0.00 C ATOM 422 CD2 LEU A 25 9.242 5.982 1.478 1.00 0.00 C ATOM 0 H LEU A 25 8.770 2.842 -2.180 1.00 0.00 H new ATOM 0 HA LEU A 25 10.902 4.733 -1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.250 4.850 -1.502 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.422 4.097 0.071 1.00 0.00 H new ATOM 0 HG LEU A 25 10.283 6.364 -0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.536 8.102 -0.071 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.311 7.220 -1.601 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.275 6.853 -0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 25 9.489 6.951 1.911 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.243 5.686 1.798 1.00 0.00 H new ATOM 0 HD23 LEU A 25 9.966 5.239 1.815 1.00 0.00 H new ATOM 434 N GLU A 26 10.419 2.199 0.464 1.00 0.00 N ATOM 435 CA GLU A 26 11.015 1.435 1.596 1.00 0.00 C ATOM 436 C GLU A 26 12.096 0.461 1.096 1.00 0.00 C ATOM 437 O GLU A 26 13.190 0.897 0.812 1.00 0.00 O ATOM 438 CB GLU A 26 9.853 0.695 2.267 1.00 0.00 C ATOM 439 CG GLU A 26 9.111 1.618 3.231 1.00 0.00 C ATOM 440 CD GLU A 26 8.583 0.781 4.395 1.00 0.00 C ATOM 441 OE1 GLU A 26 9.387 0.320 5.183 1.00 0.00 O ATOM 442 OE2 GLU A 26 7.380 0.611 4.473 1.00 0.00 O ATOM 0 H GLU A 26 9.590 1.764 0.059 1.00 0.00 H new ATOM 0 HA GLU A 26 11.514 2.096 2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 26 9.164 0.324 1.508 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.231 -0.174 2.806 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.778 2.398 3.598 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.288 2.117 2.719 1.00 0.00 H new