USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 176 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -168:sc= 0 (180deg=-0.0531) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 11 3.186 -4.117 3.153 1.00 0.00 N ATOM 187 CA TRP A 11 3.171 -3.296 1.935 1.00 0.00 C ATOM 188 C TRP A 11 1.793 -3.294 1.255 1.00 0.00 C ATOM 189 O TRP A 11 1.392 -2.270 0.703 1.00 0.00 O ATOM 190 CB TRP A 11 4.258 -3.746 0.952 1.00 0.00 C ATOM 191 CG TRP A 11 5.651 -3.298 1.278 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.429 -3.727 2.299 1.00 0.00 C ATOM 193 CD2 TRP A 11 6.441 -2.300 0.570 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.652 -3.081 2.253 1.00 0.00 N ATOM 195 CE2 TRP A 11 7.716 -2.193 1.198 1.00 0.00 C ATOM 196 CE3 TRP A 11 6.191 -1.468 -0.540 1.00 0.00 C ATOM 197 CZ2 TRP A 11 8.708 -1.318 0.727 1.00 0.00 C ATOM 198 CZ3 TRP A 11 7.177 -0.587 -1.023 1.00 0.00 C ATOM 199 CH2 TRP A 11 8.434 -0.514 -0.395 1.00 0.00 C ATOM 0 HA TRP A 11 3.385 -2.272 2.241 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.248 -4.835 0.901 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.000 -3.378 -0.041 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.140 -4.461 3.037 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.411 -3.241 2.915 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.228 -1.507 -1.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.668 -1.263 1.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.968 0.036 -1.880 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.189 0.159 -0.774 1.00 0.00 H new ATOM 210 N LEU A 12 1.029 -4.391 1.374 1.00 0.00 N ATOM 211 CA LEU A 12 -0.349 -4.507 0.875 1.00 0.00 C ATOM 212 C LEU A 12 -1.261 -3.380 1.389 1.00 0.00 C ATOM 213 O LEU A 12 -2.170 -2.962 0.676 1.00 0.00 O ATOM 214 CB LEU A 12 -0.970 -5.866 1.259 1.00 0.00 C ATOM 215 CG LEU A 12 -0.173 -7.130 0.896 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.979 -8.377 1.257 1.00 0.00 C ATOM 217 CD2 LEU A 12 0.208 -7.211 -0.582 1.00 0.00 C ATOM 0 H LEU A 12 1.360 -5.241 1.830 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.281 -4.425 -0.210 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.136 -5.869 2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.949 -5.936 0.785 1.00 0.00 H new ATOM 0 HG LEU A 12 0.752 -7.075 1.470 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.407 -9.268 0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.187 -8.379 2.327 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.919 -8.375 0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.768 -8.128 -0.764 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.696 -7.211 -1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.824 -6.352 -0.847 1.00 0.00 H new ATOM 229 N TRP A 13 -1.009 -2.861 2.597 1.00 0.00 N ATOM 230 CA TRP A 13 -1.782 -1.773 3.204 1.00 0.00 C ATOM 231 C TRP A 13 -1.704 -0.484 2.384 1.00 0.00 C ATOM 232 O TRP A 13 -2.737 0.065 2.009 1.00 0.00 O ATOM 233 CB TRP A 13 -1.305 -1.523 4.635 1.00 0.00 C ATOM 234 CG TRP A 13 -2.158 -0.565 5.411 1.00 0.00 C ATOM 235 CD1 TRP A 13 -3.320 -0.874 6.030 1.00 0.00 C ATOM 236 CD2 TRP A 13 -1.950 0.865 5.634 1.00 0.00 C ATOM 237 NE1 TRP A 13 -3.844 0.261 6.623 1.00 0.00 N ATOM 238 CE2 TRP A 13 -3.040 1.362 6.412 1.00 0.00 C ATOM 239 CE3 TRP A 13 -0.957 1.795 5.256 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -3.136 2.707 6.800 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -1.043 3.148 5.637 1.00 0.00 C ATOM 242 CH2 TRP A 13 -2.125 3.604 6.411 1.00 0.00 C ATOM 0 H TRP A 13 -0.248 -3.192 3.190 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.827 -2.083 3.221 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.272 -2.474 5.166 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -0.285 -1.140 4.604 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.770 -1.856 6.057 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.717 0.281 7.151 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.117 1.463 4.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.974 3.049 7.389 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -0.272 3.841 5.333 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.180 4.641 6.706 1.00 0.00 H new ATOM 253 N TYR A 14 -0.491 -0.026 2.055 1.00 0.00 N ATOM 254 CA TYR A 14 -0.274 1.150 1.206 1.00 0.00 C ATOM 255 C TYR A 14 -0.852 0.953 -0.202 1.00 0.00 C ATOM 256 O TYR A 14 -1.388 1.896 -0.782 1.00 0.00 O ATOM 257 CB TYR A 14 1.222 1.482 1.113 1.00 0.00 C ATOM 258 CG TYR A 14 1.910 1.663 2.452 1.00 0.00 C ATOM 259 CD1 TYR A 14 1.809 2.882 3.151 1.00 0.00 C ATOM 260 CD2 TYR A 14 2.645 0.597 3.001 1.00 0.00 C ATOM 261 CE1 TYR A 14 2.445 3.030 4.400 1.00 0.00 C ATOM 262 CE2 TYR A 14 3.277 0.736 4.251 1.00 0.00 C ATOM 263 CZ TYR A 14 3.178 1.958 4.955 1.00 0.00 C ATOM 264 OH TYR A 14 3.787 2.110 6.164 1.00 0.00 O ATOM 0 H TYR A 14 0.373 -0.464 2.373 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.799 1.984 1.672 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.725 0.685 0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.343 2.395 0.530 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.245 3.702 2.731 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.725 -0.334 2.460 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.372 3.966 4.934 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.835 -0.088 4.671 1.00 0.00 H new ATOM 0 HH TYR A 14 4.249 1.280 6.404 1.00 0.00 H new ATOM 274 N ILE A 15 -0.794 -0.274 -0.741 1.00 0.00 N ATOM 275 CA ILE A 15 -1.386 -0.592 -2.054 1.00 0.00 C ATOM 276 C ILE A 15 -2.916 -0.507 -2.002 1.00 0.00 C ATOM 277 O ILE A 15 -3.521 0.090 -2.889 1.00 0.00 O ATOM 278 CB ILE A 15 -0.910 -1.953 -2.606 1.00 0.00 C ATOM 279 CG1 ILE A 15 0.628 -2.055 -2.708 1.00 0.00 C ATOM 280 CG2 ILE A 15 -1.550 -2.221 -3.980 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.314 -1.061 -3.659 1.00 0.00 C ATOM 0 H ILE A 15 -0.341 -1.067 -0.287 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.030 0.163 -2.755 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.232 -2.713 -1.894 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.047 -1.919 -1.711 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.884 -3.066 -3.027 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.207 -3.184 -4.360 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.635 -2.236 -3.879 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.262 -1.433 -4.676 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.391 -1.229 -3.646 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.936 -1.206 -4.671 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.102 -0.042 -3.335 1.00 0.00 H new ATOM 293 N LYS A 16 -3.563 -1.057 -0.966 1.00 0.00 N ATOM 294 CA LYS A 16 -5.022 -0.931 -0.778 1.00 0.00 C ATOM 295 C LYS A 16 -5.421 0.534 -0.562 1.00 0.00 C ATOM 296 O LYS A 16 -6.334 1.038 -1.216 1.00 0.00 O ATOM 297 CB LYS A 16 -5.516 -1.813 0.390 1.00 0.00 C ATOM 298 CG LYS A 16 -6.642 -2.775 -0.035 1.00 0.00 C ATOM 299 CD LYS A 16 -7.676 -2.967 1.086 1.00 0.00 C ATOM 300 CE LYS A 16 -8.477 -4.266 0.922 1.00 0.00 C ATOM 301 NZ LYS A 16 -7.813 -5.410 1.601 1.00 0.00 N ATOM 0 H LYS A 16 -3.098 -1.599 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.505 -1.285 -1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.680 -2.389 0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.873 -1.174 1.198 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.137 -2.386 -0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.214 -3.740 -0.305 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.167 -2.976 2.050 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.361 -2.119 1.095 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.478 -4.131 1.332 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.594 -4.490 -0.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.382 -6.270 1.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.867 -5.555 1.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.724 -5.206 2.617 1.00 0.00 H new ATOM 315 N LEU A 17 -4.716 1.227 0.337 1.00 0.00 N ATOM 316 CA LEU A 17 -4.922 2.639 0.665 1.00 0.00 C ATOM 317 C LEU A 17 -4.724 3.567 -0.540 1.00 0.00 C ATOM 318 O LEU A 17 -5.402 4.587 -0.611 1.00 0.00 O ATOM 319 CB LEU A 17 -4.029 3.036 1.852 1.00 0.00 C ATOM 320 CG LEU A 17 -4.261 4.495 2.306 1.00 0.00 C ATOM 321 CD1 LEU A 17 -4.475 4.588 3.812 1.00 0.00 C ATOM 322 CD2 LEU A 17 -3.082 5.392 1.928 1.00 0.00 C ATOM 0 H LEU A 17 -3.959 0.804 0.875 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.965 2.763 0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.222 2.364 2.688 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.983 2.907 1.574 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.159 4.836 1.791 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.635 5.629 4.093 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.348 3.998 4.093 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.596 4.203 4.329 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.278 6.411 2.262 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.175 5.022 2.406 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.951 5.384 0.846 1.00 0.00 H new ATOM 334 N PHE A 18 -3.874 3.216 -1.510 1.00 0.00 N ATOM 335 CA PHE A 18 -3.704 3.989 -2.745 1.00 0.00 C ATOM 336 C PHE A 18 -5.051 4.265 -3.433 1.00 0.00 C ATOM 337 O PHE A 18 -5.273 5.387 -3.870 1.00 0.00 O ATOM 338 CB PHE A 18 -2.697 3.313 -3.689 1.00 0.00 C ATOM 339 CG PHE A 18 -2.570 3.944 -5.068 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.475 5.343 -5.230 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.554 3.115 -6.207 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.344 5.901 -6.516 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.432 3.674 -7.492 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.321 5.065 -7.645 1.00 0.00 C ATOM 0 H PHE A 18 -3.283 2.386 -1.461 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.289 4.960 -2.474 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.717 3.321 -3.213 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.984 2.268 -3.811 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.503 5.988 -4.364 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.636 2.044 -6.093 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.261 6.971 -6.635 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.424 3.033 -8.361 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.218 5.493 -8.631 1.00 0.00 H new ATOM 354 N ILE A 19 -5.987 3.308 -3.454 1.00 0.00 N ATOM 355 CA ILE A 19 -7.343 3.507 -3.995 1.00 0.00 C ATOM 356 C ILE A 19 -8.209 4.408 -3.080 1.00 0.00 C ATOM 357 O ILE A 19 -9.070 5.151 -3.553 1.00 0.00 O ATOM 358 CB ILE A 19 -8.040 2.146 -4.241 1.00 0.00 C ATOM 359 CG1 ILE A 19 -7.315 1.253 -5.282 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.486 2.374 -4.719 1.00 0.00 C ATOM 361 CD1 ILE A 19 -6.153 0.420 -4.729 1.00 0.00 C ATOM 0 H ILE A 19 -5.827 2.367 -3.095 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.237 4.023 -4.949 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.015 1.622 -3.286 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.045 0.578 -5.729 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.937 1.889 -6.082 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.969 1.412 -4.890 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.038 2.927 -3.959 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.477 2.945 -5.648 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.712 -0.169 -5.533 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.397 1.084 -4.309 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.522 -0.248 -3.951 1.00 0.00 H new ATOM 373 N MET A 20 -7.982 4.383 -1.765 1.00 0.00 N ATOM 374 CA MET A 20 -8.727 5.184 -0.782 1.00 0.00 C ATOM 375 C MET A 20 -8.340 6.674 -0.832 1.00 0.00 C ATOM 376 O MET A 20 -9.222 7.534 -0.860 1.00 0.00 O ATOM 377 CB MET A 20 -8.527 4.626 0.638 1.00 0.00 C ATOM 378 CG MET A 20 -8.819 3.123 0.726 1.00 0.00 C ATOM 379 SD MET A 20 -8.672 2.441 2.398 1.00 0.00 S ATOM 380 CE MET A 20 -8.348 0.709 1.973 1.00 0.00 C ATOM 0 H MET A 20 -7.263 3.796 -1.342 1.00 0.00 H new ATOM 0 HA MET A 20 -9.782 5.113 -1.046 1.00 0.00 H new ATOM 0 HB2 MET A 20 -7.502 4.813 0.957 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.178 5.160 1.330 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.827 2.937 0.356 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.134 2.591 0.066 1.00 0.00 H new ATOM 0 HE1 MET A 20 -8.439 0.092 2.867 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.070 0.376 1.227 1.00 0.00 H new ATOM 0 HE3 MET A 20 -7.340 0.616 1.569 1.00 0.00 H new ATOM 390 N ILE A 21 -7.037 6.990 -0.868 1.00 0.00 N ATOM 391 CA ILE A 21 -6.517 8.369 -0.959 1.00 0.00 C ATOM 392 C ILE A 21 -6.910 9.058 -2.279 1.00 0.00 C ATOM 393 O ILE A 21 -7.304 10.227 -2.268 1.00 0.00 O ATOM 394 CB ILE A 21 -4.992 8.417 -0.684 1.00 0.00 C ATOM 395 CG1 ILE A 21 -4.484 9.876 -0.634 1.00 0.00 C ATOM 396 CG2 ILE A 21 -4.166 7.599 -1.688 1.00 0.00 C ATOM 397 CD1 ILE A 21 -3.043 10.017 -0.128 1.00 0.00 C ATOM 0 H ILE A 21 -6.300 6.285 -0.834 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.997 8.950 -0.171 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.849 7.952 0.292 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.552 10.308 -1.632 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.143 10.458 0.010 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.108 7.676 -1.437 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.473 6.554 -1.646 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.330 7.985 -2.694 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.761 11.070 -0.122 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.972 9.617 0.883 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.371 9.465 -0.785 1.00 0.00 H new ATOM 409 N VAL A 22 -6.855 8.343 -3.410 1.00 0.00 N ATOM 410 CA VAL A 22 -7.281 8.860 -4.728 1.00 0.00 C ATOM 411 C VAL A 22 -8.800 9.007 -4.862 1.00 0.00 C ATOM 412 O VAL A 22 -9.259 9.920 -5.543 1.00 0.00 O ATOM 413 CB VAL A 22 -6.774 7.980 -5.888 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.252 7.950 -5.957 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.330 6.562 -5.866 1.00 0.00 C ATOM 0 H VAL A 22 -6.512 7.383 -3.442 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.831 9.851 -4.790 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.156 8.456 -6.791 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.938 7.319 -6.788 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.875 8.962 -6.107 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.853 7.548 -5.025 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.930 6.001 -6.711 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.041 6.072 -4.936 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.417 6.596 -5.935 1.00 0.00 H new ATOM 425 N GLY A 23 -9.579 8.102 -4.256 1.00 0.00 N ATOM 426 CA GLY A 23 -11.011 7.892 -4.483 1.00 0.00 C ATOM 427 C GLY A 23 -11.388 7.859 -5.969 1.00 0.00 C ATOM 428 O GLY A 23 -11.271 6.823 -6.624 1.00 0.00 O ATOM 0 H GLY A 23 -9.204 7.462 -3.556 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.312 6.954 -4.017 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.571 8.687 -3.990 1.00 0.00 H new ATOM 432 N GLY A 24 -11.799 9.003 -6.517 1.00 0.00 N ATOM 433 CA GLY A 24 -12.167 9.163 -7.928 1.00 0.00 C ATOM 434 C GLY A 24 -10.995 9.084 -8.919 1.00 0.00 C ATOM 435 O GLY A 24 -11.204 8.683 -10.065 1.00 0.00 O ATOM 0 H GLY A 24 -11.888 9.866 -5.981 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.895 8.394 -8.187 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.663 10.126 -8.051 1.00 0.00 H new ATOM 439 N LEU A 25 -9.760 9.420 -8.507 1.00 0.00 N ATOM 440 CA LEU A 25 -8.584 9.392 -9.403 1.00 0.00 C ATOM 441 C LEU A 25 -8.024 7.971 -9.640 1.00 0.00 C ATOM 442 O LEU A 25 -7.050 7.819 -10.377 1.00 0.00 O ATOM 443 CB LEU A 25 -7.454 10.357 -8.958 1.00 0.00 C ATOM 444 CG LEU A 25 -7.848 11.673 -8.266 1.00 0.00 C ATOM 445 CD1 LEU A 25 -6.589 12.451 -7.884 1.00 0.00 C ATOM 446 CD2 LEU A 25 -8.718 12.566 -9.153 1.00 0.00 C ATOM 0 H LEU A 25 -9.547 9.716 -7.554 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.966 9.752 -10.359 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.797 9.810 -8.282 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.865 10.609 -9.840 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.427 11.404 -7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.872 13.383 -7.394 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.984 11.852 -7.203 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.012 12.674 -8.782 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.967 13.481 -8.615 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.173 12.817 -10.063 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.635 12.037 -9.413 1.00 0.00 H new ATOM 458 N VAL A 26 -8.624 6.925 -9.049 1.00 0.00 N ATOM 459 CA VAL A 26 -8.188 5.512 -9.136 1.00 0.00 C ATOM 460 C VAL A 26 -7.947 5.026 -10.571 1.00 0.00 C ATOM 461 O VAL A 26 -7.009 4.267 -10.825 1.00 0.00 O ATOM 462 CB VAL A 26 -9.180 4.589 -8.390 1.00 0.00 C ATOM 463 CG1 VAL A 26 -10.576 4.512 -9.021 1.00 0.00 C ATOM 464 CG2 VAL A 26 -8.634 3.167 -8.248 1.00 0.00 C ATOM 0 H VAL A 26 -9.459 7.039 -8.474 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.217 5.462 -8.644 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.288 5.057 -7.411 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.205 3.843 -8.433 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.022 5.506 -9.040 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.495 4.132 -10.039 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.360 2.550 -7.719 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -8.453 2.746 -9.237 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.700 3.190 -7.687 1.00 0.00 H new ATOM 474 N LYS A 27 -8.766 5.493 -11.519 1.00 0.00 N ATOM 475 CA LYS A 27 -8.692 5.143 -12.946 1.00 0.00 C ATOM 476 C LYS A 27 -7.486 5.749 -13.688 1.00 0.00 C ATOM 477 O LYS A 27 -7.106 5.219 -14.736 1.00 0.00 O ATOM 478 CB LYS A 27 -9.996 5.570 -13.637 1.00 0.00 C ATOM 479 CG LYS A 27 -11.156 4.662 -13.208 1.00 0.00 C ATOM 480 CD LYS A 27 -12.470 5.091 -13.871 1.00 0.00 C ATOM 481 CE LYS A 27 -13.606 4.149 -13.454 1.00 0.00 C ATOM 482 NZ LYS A 27 -14.814 4.345 -14.298 1.00 0.00 N ATOM 0 H LYS A 27 -9.522 6.145 -11.311 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.554 4.063 -12.992 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.225 6.605 -13.385 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.872 5.525 -14.719 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.931 3.629 -13.475 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.265 4.694 -12.124 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.713 6.114 -13.585 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.359 5.081 -14.955 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.270 3.115 -13.532 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.859 4.323 -12.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -15.563 3.693 -13.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -15.148 5.325 -14.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.577 4.154 -15.293 1.00 0.00 H new ATOM 496 N LYS A 28 -6.901 6.838 -13.162 1.00 0.00 N ATOM 497 CA LYS A 28 -6.008 7.799 -13.850 1.00 0.00 C ATOM 498 C LYS A 28 -6.390 8.018 -15.332 1.00 0.00 C ATOM 499 O LYS A 28 -5.564 7.786 -16.244 1.00 0.00 O ATOM 500 CB LYS A 28 -4.529 7.436 -13.628 1.00 0.00 C ATOM 501 CG LYS A 28 -4.087 7.605 -12.164 1.00 0.00 C ATOM 502 CD LYS A 28 -2.557 7.670 -12.106 1.00 0.00 C ATOM 503 CE LYS A 28 -2.050 7.757 -10.663 1.00 0.00 C ATOM 504 NZ LYS A 28 -0.563 7.775 -10.611 1.00 0.00 N ATOM 505 OXT LYS A 28 -7.539 8.463 -15.568 1.00 0.00 O ATOM 0 H LYS A 28 -7.045 7.091 -12.184 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.154 8.776 -13.390 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.363 6.404 -13.936 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.906 8.063 -14.266 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.518 8.514 -11.744 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.451 6.772 -11.563 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.136 6.787 -12.587 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.208 8.536 -12.668 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.443 8.657 -10.191 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.425 6.908 -10.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.251 7.834 -9.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.190 6.904 -11.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.207 8.599 -11.136 1.00 0.00 H new