USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=1 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 180:sc= 0 (180deg=0) 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 3.224 -4.407 2.912 1.00 0.00 N ATOM 187 CA TRP A 11 3.178 -3.613 1.677 1.00 0.00 C ATOM 188 C TRP A 11 1.765 -3.522 1.083 1.00 0.00 C ATOM 189 O TRP A 11 1.408 -2.485 0.521 1.00 0.00 O ATOM 190 CB TRP A 11 4.171 -4.159 0.645 1.00 0.00 C ATOM 191 CG TRP A 11 5.609 -3.807 0.882 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.409 -4.261 1.875 1.00 0.00 C ATOM 193 CD2 TRP A 11 6.433 -2.896 0.100 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.671 -3.709 1.745 1.00 0.00 N ATOM 195 CE2 TRP A 11 7.745 -2.866 0.655 1.00 0.00 C ATOM 196 CE3 TRP A 11 6.186 -2.089 -1.028 1.00 0.00 C ATOM 197 CZ2 TRP A 11 8.773 -2.087 0.101 1.00 0.00 C ATOM 198 CZ3 TRP A 11 7.208 -1.302 -1.596 1.00 0.00 C ATOM 199 CH2 TRP A 11 8.501 -1.305 -1.036 1.00 0.00 C ATOM 0 HA TRP A 11 3.470 -2.597 1.943 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.081 -5.245 0.619 1.00 0.00 H new ATOM 0 HB3 TRP A 11 3.883 -3.792 -0.340 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.108 -4.949 2.651 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.449 -3.901 2.376 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.198 -2.073 -1.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 9.759 -2.088 0.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.999 -0.694 -2.464 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.283 -0.707 -1.480 1.00 0.00 H new ATOM 210 N LEU A 12 0.926 -4.551 1.280 1.00 0.00 N ATOM 211 CA LEU A 12 -0.484 -4.571 0.859 1.00 0.00 C ATOM 212 C LEU A 12 -1.285 -3.376 1.403 1.00 0.00 C ATOM 213 O LEU A 12 -2.222 -2.920 0.748 1.00 0.00 O ATOM 214 CB LEU A 12 -1.170 -5.881 1.304 1.00 0.00 C ATOM 215 CG LEU A 12 -0.473 -7.198 0.922 1.00 0.00 C ATOM 216 CD1 LEU A 12 -1.324 -8.386 1.369 1.00 0.00 C ATOM 217 CD2 LEU A 12 -0.208 -7.330 -0.578 1.00 0.00 C ATOM 0 H LEU A 12 1.215 -5.411 1.746 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.476 -4.503 -0.229 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.277 -5.856 2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.176 -5.896 0.885 1.00 0.00 H new ATOM 0 HG LEU A 12 0.492 -7.189 1.430 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.824 -9.315 1.095 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.458 -8.351 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.298 -8.340 0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.285 -8.281 -0.778 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.153 -7.291 -1.119 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.433 -6.512 -0.908 1.00 0.00 H new ATOM 229 N TRP A 13 -0.905 -2.840 2.569 1.00 0.00 N ATOM 230 CA TRP A 13 -1.550 -1.680 3.190 1.00 0.00 C ATOM 231 C TRP A 13 -1.415 -0.418 2.339 1.00 0.00 C ATOM 232 O TRP A 13 -2.419 0.216 2.029 1.00 0.00 O ATOM 233 CB TRP A 13 -0.974 -1.448 4.586 1.00 0.00 C ATOM 234 CG TRP A 13 -1.696 -0.406 5.387 1.00 0.00 C ATOM 235 CD1 TRP A 13 -2.831 -0.606 6.094 1.00 0.00 C ATOM 236 CD2 TRP A 13 -1.368 1.010 5.546 1.00 0.00 C ATOM 237 NE1 TRP A 13 -3.225 0.583 6.682 1.00 0.00 N ATOM 238 CE2 TRP A 13 -2.357 1.611 6.379 1.00 0.00 C ATOM 239 CE3 TRP A 13 -0.338 1.849 5.067 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -2.324 2.970 6.729 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -0.296 3.216 5.406 1.00 0.00 C ATOM 242 CH2 TRP A 13 -1.281 3.776 6.239 1.00 0.00 C ATOM 0 H TRP A 13 -0.127 -3.208 3.116 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.615 -1.899 3.269 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -0.993 -2.389 5.135 1.00 0.00 H new ATOM 0 HB3 TRP A 13 0.072 -1.156 4.491 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.350 -1.549 6.186 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.054 0.686 7.267 1.00 0.00 H new ATOM 0 HE3 TRP A 13 0.430 1.436 4.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -3.089 3.391 7.365 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.499 3.839 5.023 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -1.237 4.823 6.502 1.00 0.00 H new ATOM 253 N TYR A 14 -0.194 -0.071 1.916 1.00 0.00 N ATOM 254 CA TYR A 14 0.057 1.078 1.038 1.00 0.00 C ATOM 255 C TYR A 14 -0.624 0.917 -0.326 1.00 0.00 C ATOM 256 O TYR A 14 -1.120 1.895 -0.885 1.00 0.00 O ATOM 257 CB TYR A 14 1.564 1.291 0.848 1.00 0.00 C ATOM 258 CG TYR A 14 2.339 1.443 2.140 1.00 0.00 C ATOM 259 CD1 TYR A 14 2.355 2.675 2.824 1.00 0.00 C ATOM 260 CD2 TYR A 14 3.027 0.337 2.669 1.00 0.00 C ATOM 261 CE1 TYR A 14 3.065 2.796 4.035 1.00 0.00 C ATOM 262 CE2 TYR A 14 3.729 0.448 3.884 1.00 0.00 C ATOM 263 CZ TYR A 14 3.749 1.682 4.572 1.00 0.00 C ATOM 264 OH TYR A 14 4.421 1.807 5.750 1.00 0.00 O ATOM 0 H TYR A 14 0.651 -0.581 2.174 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.373 1.954 1.524 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.971 0.447 0.291 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.719 2.181 0.238 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.824 3.525 2.421 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.017 -0.604 2.140 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.087 3.743 4.554 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.250 -0.407 4.289 1.00 0.00 H new ATOM 0 HH TYR A 14 4.836 0.950 5.982 1.00 0.00 H new ATOM 274 N ILE A 15 -0.693 -0.317 -0.849 1.00 0.00 N ATOM 275 CA ILE A 15 -1.387 -0.601 -2.118 1.00 0.00 C ATOM 276 C ILE A 15 -2.900 -0.403 -1.966 1.00 0.00 C ATOM 277 O ILE A 15 -3.512 0.275 -2.787 1.00 0.00 O ATOM 278 CB ILE A 15 -1.049 -2.003 -2.674 1.00 0.00 C ATOM 279 CG1 ILE A 15 0.467 -2.229 -2.866 1.00 0.00 C ATOM 280 CG2 ILE A 15 -1.793 -2.236 -4.001 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.172 -1.297 -3.863 1.00 0.00 C ATOM 0 H ILE A 15 -0.275 -1.138 -0.412 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.023 0.116 -2.854 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.381 -2.727 -1.930 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.954 -2.125 -1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.621 -3.258 -3.191 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.549 -3.226 -4.386 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.868 -2.167 -3.833 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.490 -1.480 -4.726 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.231 -1.551 -3.913 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.724 -1.414 -4.850 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.062 -0.263 -3.535 1.00 0.00 H new ATOM 293 N LYS A 16 -3.520 -0.946 -0.913 1.00 0.00 N ATOM 294 CA LYS A 16 -4.948 -0.728 -0.617 1.00 0.00 C ATOM 295 C LYS A 16 -5.255 0.751 -0.345 1.00 0.00 C ATOM 296 O LYS A 16 -6.209 1.300 -0.902 1.00 0.00 O ATOM 297 CB LYS A 16 -5.384 -1.651 0.530 1.00 0.00 C ATOM 298 CG LYS A 16 -6.892 -1.524 0.795 1.00 0.00 C ATOM 299 CD LYS A 16 -7.412 -2.712 1.608 1.00 0.00 C ATOM 300 CE LYS A 16 -8.897 -2.513 1.934 1.00 0.00 C ATOM 301 NZ LYS A 16 -9.467 -3.690 2.639 1.00 0.00 N ATOM 0 H LYS A 16 -3.050 -1.550 -0.239 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.537 -0.989 -1.496 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.140 -2.684 0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.830 -1.400 1.434 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.093 -0.597 1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.427 -1.466 -0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.275 -3.636 1.046 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.839 -2.812 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.018 -1.624 2.553 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.452 -2.337 1.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.472 -3.519 2.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.374 -4.533 2.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.954 -3.843 3.531 1.00 0.00 H new ATOM 315 N LEU A 17 -4.427 1.417 0.464 1.00 0.00 N ATOM 316 CA LEU A 17 -4.532 2.846 0.763 1.00 0.00 C ATOM 317 C LEU A 17 -4.373 3.728 -0.480 1.00 0.00 C ATOM 318 O LEU A 17 -4.999 4.783 -0.533 1.00 0.00 O ATOM 319 CB LEU A 17 -3.538 3.231 1.873 1.00 0.00 C ATOM 320 CG LEU A 17 -3.674 4.713 2.293 1.00 0.00 C ATOM 321 CD1 LEU A 17 -3.779 4.856 3.806 1.00 0.00 C ATOM 322 CD2 LEU A 17 -2.491 5.547 1.801 1.00 0.00 C ATOM 0 H LEU A 17 -3.646 0.966 0.940 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.543 3.031 1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.701 2.593 2.741 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.521 3.045 1.528 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.590 5.082 1.831 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.873 5.910 4.066 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.655 4.314 4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.884 4.446 4.273 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.621 6.583 2.115 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.567 5.153 2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.441 5.501 0.713 1.00 0.00 H new ATOM 334 N PHE A 18 -3.608 3.321 -1.495 1.00 0.00 N ATOM 335 CA PHE A 18 -3.493 4.078 -2.745 1.00 0.00 C ATOM 336 C PHE A 18 -4.879 4.382 -3.336 1.00 0.00 C ATOM 337 O PHE A 18 -5.147 5.532 -3.668 1.00 0.00 O ATOM 338 CB PHE A 18 -2.573 3.374 -3.752 1.00 0.00 C ATOM 339 CG PHE A 18 -2.521 4.032 -5.122 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.332 5.423 -5.253 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.687 3.245 -6.276 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.265 6.013 -6.527 1.00 0.00 C ATOM 343 CE2 PHE A 18 -2.647 3.840 -7.551 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.425 5.223 -7.675 1.00 0.00 C ATOM 0 H PHE A 18 -3.054 2.464 -1.476 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.024 5.035 -2.514 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.564 3.339 -3.341 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.905 2.343 -3.870 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.238 6.038 -4.370 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.846 2.181 -6.183 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.090 7.075 -6.622 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.787 3.234 -8.434 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.378 5.677 -8.654 1.00 0.00 H new ATOM 354 N ILE A 19 -5.798 3.407 -3.372 1.00 0.00 N ATOM 355 CA ILE A 19 -7.188 3.610 -3.815 1.00 0.00 C ATOM 356 C ILE A 19 -7.956 4.569 -2.873 1.00 0.00 C ATOM 357 O ILE A 19 -8.776 5.375 -3.322 1.00 0.00 O ATOM 358 CB ILE A 19 -7.938 2.262 -3.951 1.00 0.00 C ATOM 359 CG1 ILE A 19 -7.345 1.305 -5.017 1.00 0.00 C ATOM 360 CG2 ILE A 19 -9.412 2.525 -4.319 1.00 0.00 C ATOM 361 CD1 ILE A 19 -6.086 0.541 -4.597 1.00 0.00 C ATOM 0 H ILE A 19 -5.598 2.447 -3.093 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.144 4.076 -4.799 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.835 1.772 -2.983 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.111 0.581 -5.295 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.115 1.885 -5.911 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.938 1.575 -4.414 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.881 3.123 -3.538 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -9.460 3.063 -5.266 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -5.757 -0.098 -5.417 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.296 1.250 -4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.308 -0.074 -3.725 1.00 0.00 H new ATOM 373 N MET A 20 -7.693 4.518 -1.568 1.00 0.00 N ATOM 374 CA MET A 20 -8.334 5.376 -0.559 1.00 0.00 C ATOM 375 C MET A 20 -7.923 6.854 -0.701 1.00 0.00 C ATOM 376 O MET A 20 -8.789 7.732 -0.685 1.00 0.00 O ATOM 377 CB MET A 20 -8.024 4.858 0.856 1.00 0.00 C ATOM 378 CG MET A 20 -8.550 3.435 1.103 1.00 0.00 C ATOM 379 SD MET A 20 -10.310 3.344 1.531 1.00 0.00 S ATOM 380 CE MET A 20 -10.181 3.666 3.313 1.00 0.00 C ATOM 0 H MET A 20 -7.016 3.868 -1.169 1.00 0.00 H new ATOM 0 HA MET A 20 -9.410 5.329 -0.728 1.00 0.00 H new ATOM 0 HB2 MET A 20 -6.946 4.873 1.015 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.464 5.534 1.589 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.376 2.837 0.208 1.00 0.00 H new ATOM 0 HG3 MET A 20 -7.970 2.982 1.907 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.176 3.650 3.759 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.563 2.898 3.778 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.727 4.644 3.474 1.00 0.00 H new ATOM 390 N ILE A 21 -6.624 7.149 -0.862 1.00 0.00 N ATOM 391 CA ILE A 21 -6.104 8.521 -1.028 1.00 0.00 C ATOM 392 C ILE A 21 -6.498 9.148 -2.380 1.00 0.00 C ATOM 393 O ILE A 21 -6.837 10.333 -2.420 1.00 0.00 O ATOM 394 CB ILE A 21 -4.581 8.593 -0.742 1.00 0.00 C ATOM 395 CG1 ILE A 21 -4.094 10.059 -0.703 1.00 0.00 C ATOM 396 CG2 ILE A 21 -3.740 7.770 -1.728 1.00 0.00 C ATOM 397 CD1 ILE A 21 -2.663 10.228 -0.174 1.00 0.00 C ATOM 0 H ILE A 21 -5.895 6.436 -0.881 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.590 9.140 -0.274 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.435 8.144 0.241 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.150 10.477 -1.708 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.772 10.640 -0.078 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.685 7.863 -1.472 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.036 6.722 -1.672 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.902 8.139 -2.741 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.396 11.285 -0.178 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.603 9.843 0.844 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.972 9.677 -0.812 1.00 0.00 H new ATOM 409 N VAL A 22 -6.517 8.377 -3.478 1.00 0.00 N ATOM 410 CA VAL A 22 -6.985 8.865 -4.796 1.00 0.00 C ATOM 411 C VAL A 22 -8.500 9.080 -4.861 1.00 0.00 C ATOM 412 O VAL A 22 -8.949 9.987 -5.560 1.00 0.00 O ATOM 413 CB VAL A 22 -6.579 7.937 -5.957 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.069 7.847 -6.110 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.187 6.542 -5.889 1.00 0.00 C ATOM 0 H VAL A 22 -6.212 7.404 -3.484 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.487 9.828 -4.910 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.999 8.411 -6.844 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.826 7.183 -6.940 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.664 8.839 -6.309 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.633 7.454 -5.191 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.849 5.956 -6.744 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.873 6.053 -4.967 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.274 6.618 -5.908 1.00 0.00 H new ATOM 425 N GLY A 23 -9.288 8.244 -4.177 1.00 0.00 N ATOM 426 CA GLY A 23 -10.742 8.112 -4.304 1.00 0.00 C ATOM 427 C GLY A 23 -11.216 8.051 -5.761 1.00 0.00 C ATOM 428 O GLY A 23 -11.192 6.991 -6.387 1.00 0.00 O ATOM 0 H GLY A 23 -8.906 7.605 -3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.066 7.210 -3.785 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.222 8.955 -3.807 1.00 0.00 H new ATOM 432 N GLY A 24 -11.608 9.199 -6.320 1.00 0.00 N ATOM 433 CA GLY A 24 -12.068 9.333 -7.706 1.00 0.00 C ATOM 434 C GLY A 24 -10.980 9.141 -8.774 1.00 0.00 C ATOM 435 O GLY A 24 -11.298 8.716 -9.886 1.00 0.00 O ATOM 0 H GLY A 24 -11.615 10.082 -5.810 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.860 8.605 -7.882 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.509 10.322 -7.832 1.00 0.00 H new ATOM 439 N LEU A 25 -9.699 9.406 -8.464 1.00 0.00 N ATOM 440 CA LEU A 25 -8.594 9.271 -9.436 1.00 0.00 C ATOM 441 C LEU A 25 -8.131 7.811 -9.644 1.00 0.00 C ATOM 442 O LEU A 25 -7.199 7.570 -10.409 1.00 0.00 O ATOM 443 CB LEU A 25 -7.388 10.191 -9.113 1.00 0.00 C ATOM 444 CG LEU A 25 -7.664 11.561 -8.471 1.00 0.00 C ATOM 445 CD1 LEU A 25 -6.343 12.295 -8.233 1.00 0.00 C ATOM 446 CD2 LEU A 25 -8.557 12.450 -9.337 1.00 0.00 C ATOM 0 H LEU A 25 -9.399 9.718 -7.540 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.020 9.607 -10.381 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.720 9.642 -8.449 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.844 10.363 -10.042 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.184 11.368 -7.533 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.543 13.265 -7.778 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.714 11.705 -7.567 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.830 12.439 -9.184 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.718 13.404 -8.834 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.074 12.624 -10.299 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.516 11.957 -9.496 1.00 0.00 H new ATOM 458 N VAL A 26 -8.765 6.823 -8.991 1.00 0.00 N ATOM 459 CA VAL A 26 -8.412 5.386 -9.059 1.00 0.00 C ATOM 460 C VAL A 26 -8.349 4.826 -10.488 1.00 0.00 C ATOM 461 O VAL A 26 -7.493 3.996 -10.799 1.00 0.00 O ATOM 462 CB VAL A 26 -9.364 4.556 -8.169 1.00 0.00 C ATOM 463 CG1 VAL A 26 -10.816 4.509 -8.664 1.00 0.00 C ATOM 464 CG2 VAL A 26 -8.854 3.127 -7.991 1.00 0.00 C ATOM 0 H VAL A 26 -9.563 7.003 -8.381 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.396 5.301 -8.674 1.00 0.00 H new ATOM 0 HB VAL A 26 -9.369 5.080 -7.213 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.414 3.906 -7.981 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.220 5.521 -8.703 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.847 4.067 -9.660 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.546 2.570 -7.360 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -8.781 2.643 -8.965 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.871 3.147 -7.521 1.00 0.00 H new ATOM 474 N LYS A 27 -9.219 5.319 -11.376 1.00 0.00 N ATOM 475 CA LYS A 27 -9.296 4.970 -12.809 1.00 0.00 C ATOM 476 C LYS A 27 -8.168 5.573 -13.674 1.00 0.00 C ATOM 477 O LYS A 27 -8.059 5.220 -14.851 1.00 0.00 O ATOM 478 CB LYS A 27 -10.681 5.385 -13.332 1.00 0.00 C ATOM 479 CG LYS A 27 -11.770 4.418 -12.830 1.00 0.00 C ATOM 480 CD LYS A 27 -13.190 4.968 -13.008 1.00 0.00 C ATOM 481 CE LYS A 27 -13.512 5.300 -14.471 1.00 0.00 C ATOM 482 NZ LYS A 27 -14.910 5.778 -14.623 1.00 0.00 N ATOM 0 H LYS A 27 -9.924 6.005 -11.108 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.154 3.893 -12.893 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.910 6.399 -13.003 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -10.674 5.397 -14.422 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -11.683 3.473 -13.365 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.599 4.204 -11.775 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.909 4.237 -12.638 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -13.307 5.866 -12.401 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -12.823 6.064 -14.832 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -13.359 4.415 -15.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -15.096 5.994 -15.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -15.567 5.039 -14.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -15.047 6.636 -14.052 1.00 0.00 H new ATOM 496 N LYS A 28 -7.325 6.438 -13.093 1.00 0.00 N ATOM 497 CA LYS A 28 -6.222 7.208 -13.706 1.00 0.00 C ATOM 498 C LYS A 28 -6.620 7.895 -15.029 1.00 0.00 C ATOM 499 O LYS A 28 -7.578 8.701 -14.996 1.00 0.00 O ATOM 500 CB LYS A 28 -4.946 6.350 -13.790 1.00 0.00 C ATOM 501 CG LYS A 28 -4.579 5.684 -12.452 1.00 0.00 C ATOM 502 CD LYS A 28 -3.109 5.261 -12.459 1.00 0.00 C ATOM 503 CE LYS A 28 -2.806 4.355 -11.261 1.00 0.00 C ATOM 504 NZ LYS A 28 -1.352 4.061 -11.151 1.00 0.00 N ATOM 505 OXT LYS A 28 -5.972 7.671 -16.078 1.00 0.00 O ATOM 0 H LYS A 28 -7.400 6.638 -12.096 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.990 8.045 -13.048 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.083 5.579 -14.548 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.116 6.975 -14.118 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.762 6.376 -11.630 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.215 4.815 -12.284 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.880 4.736 -13.387 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.470 6.144 -12.426 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.151 4.834 -10.345 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.360 3.422 -11.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.183 3.446 -10.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.028 3.581 -12.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.826 4.950 -11.031 1.00 0.00 H new