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 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+ -143:sc= 0.295 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 11 3.681 -2.867 4.671 1.00 0.00 N ATOM 187 CA TRP A 11 3.298 -1.646 3.943 1.00 0.00 C ATOM 188 C TRP A 11 2.133 -1.818 2.947 1.00 0.00 C ATOM 189 O TRP A 11 1.685 -0.838 2.351 1.00 0.00 O ATOM 190 CB TRP A 11 4.550 -1.011 3.320 1.00 0.00 C ATOM 191 CG TRP A 11 5.429 -1.903 2.499 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.526 -2.546 2.957 1.00 0.00 C ATOM 193 CD2 TRP A 11 5.335 -2.225 1.080 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.135 -3.222 1.915 1.00 0.00 N ATOM 195 CE2 TRP A 11 6.452 -3.040 0.729 1.00 0.00 C ATOM 196 CE3 TRP A 11 4.432 -1.891 0.049 1.00 0.00 C ATOM 197 CZ2 TRP A 11 6.673 -3.480 -0.585 1.00 0.00 C ATOM 198 CZ3 TRP A 11 4.631 -2.349 -1.269 1.00 0.00 C ATOM 199 CH2 TRP A 11 5.749 -3.140 -1.588 1.00 0.00 C ATOM 0 HA TRP A 11 2.878 -0.954 4.673 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.231 -0.179 2.692 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.152 -0.590 4.125 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.874 -2.534 3.979 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.981 -3.784 2.011 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.574 -1.274 0.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.543 -4.073 -0.823 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.920 -2.091 -2.039 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.897 -3.485 -2.601 1.00 0.00 H new ATOM 210 N LEU A 12 1.564 -3.022 2.817 1.00 0.00 N ATOM 211 CA LEU A 12 0.397 -3.328 1.976 1.00 0.00 C ATOM 212 C LEU A 12 -0.817 -2.450 2.301 1.00 0.00 C ATOM 213 O LEU A 12 -1.638 -2.181 1.424 1.00 0.00 O ATOM 214 CB LEU A 12 -0.014 -4.811 2.140 1.00 0.00 C ATOM 215 CG LEU A 12 0.290 -5.742 0.949 1.00 0.00 C ATOM 216 CD1 LEU A 12 -0.200 -7.167 1.245 1.00 0.00 C ATOM 217 CD2 LEU A 12 -0.398 -5.265 -0.336 1.00 0.00 C ATOM 0 H LEU A 12 1.915 -3.842 3.312 1.00 0.00 H new ATOM 0 HA LEU A 12 0.701 -3.123 0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.488 -5.209 3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.085 -4.849 2.339 1.00 0.00 H new ATOM 0 HG LEU A 12 1.371 -5.727 0.806 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.022 -7.812 0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.306 -7.549 2.132 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.276 -7.153 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.159 -5.947 -1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.477 -5.244 -0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.047 -4.264 -0.586 1.00 0.00 H new ATOM 229 N TRP A 13 -0.929 -1.988 3.548 1.00 0.00 N ATOM 230 CA TRP A 13 -2.034 -1.135 3.983 1.00 0.00 C ATOM 231 C TRP A 13 -2.063 0.193 3.225 1.00 0.00 C ATOM 232 O TRP A 13 -3.112 0.592 2.724 1.00 0.00 O ATOM 233 CB TRP A 13 -1.958 -0.896 5.488 1.00 0.00 C ATOM 234 CG TRP A 13 -3.150 -0.155 6.011 1.00 0.00 C ATOM 235 CD1 TRP A 13 -4.379 -0.683 6.214 1.00 0.00 C ATOM 236 CD2 TRP A 13 -3.268 1.269 6.302 1.00 0.00 C ATOM 237 NE1 TRP A 13 -5.249 0.317 6.613 1.00 0.00 N ATOM 238 CE2 TRP A 13 -4.617 1.543 6.677 1.00 0.00 C ATOM 239 CE3 TRP A 13 -2.375 2.361 6.259 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -5.058 2.836 6.997 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -2.805 3.662 6.581 1.00 0.00 C ATOM 242 CH2 TRP A 13 -4.140 3.900 6.952 1.00 0.00 C ATOM 0 H TRP A 13 -0.255 -2.196 4.285 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.963 -1.657 3.755 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -1.876 -1.854 6.001 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.054 -0.332 5.718 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.641 -1.723 6.085 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -6.234 0.167 6.832 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -1.346 2.196 5.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.087 3.011 7.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.105 4.483 6.543 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -4.461 4.900 7.203 1.00 0.00 H new ATOM 253 N TYR A 14 -0.907 0.847 3.075 1.00 0.00 N ATOM 254 CA TYR A 14 -0.767 2.074 2.284 1.00 0.00 C ATOM 255 C TYR A 14 -1.072 1.831 0.798 1.00 0.00 C ATOM 256 O TYR A 14 -1.597 2.717 0.126 1.00 0.00 O ATOM 257 CB TYR A 14 0.645 2.657 2.450 1.00 0.00 C ATOM 258 CG TYR A 14 1.121 2.747 3.890 1.00 0.00 C ATOM 259 CD1 TYR A 14 0.626 3.744 4.752 1.00 0.00 C ATOM 260 CD2 TYR A 14 2.036 1.796 4.375 1.00 0.00 C ATOM 261 CE1 TYR A 14 1.038 3.777 6.100 1.00 0.00 C ATOM 262 CE2 TYR A 14 2.449 1.816 5.720 1.00 0.00 C ATOM 263 CZ TYR A 14 1.947 2.810 6.589 1.00 0.00 C ATOM 264 OH TYR A 14 2.340 2.827 7.893 1.00 0.00 O ATOM 0 H TYR A 14 -0.034 0.537 3.503 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.497 2.793 2.657 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.347 2.043 1.886 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.668 3.654 2.010 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.069 4.483 4.381 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.426 1.042 3.708 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.659 4.542 6.761 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.145 1.076 6.086 1.00 0.00 H new ATOM 0 HH TYR A 14 2.966 2.090 8.056 1.00 0.00 H new ATOM 274 N ILE A 15 -0.800 0.621 0.288 1.00 0.00 N ATOM 275 CA ILE A 15 -1.125 0.226 -1.094 1.00 0.00 C ATOM 276 C ILE A 15 -2.638 0.060 -1.277 1.00 0.00 C ATOM 277 O ILE A 15 -3.199 0.600 -2.225 1.00 0.00 O ATOM 278 CB ILE A 15 -0.366 -1.046 -1.537 1.00 0.00 C ATOM 279 CG1 ILE A 15 1.146 -0.991 -1.234 1.00 0.00 C ATOM 280 CG2 ILE A 15 -0.597 -1.309 -3.035 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.892 0.235 -1.783 1.00 0.00 C ATOM 0 H ILE A 15 -0.345 -0.117 0.825 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.789 1.035 -1.743 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.772 -1.869 -0.949 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.282 -1.022 -0.153 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.612 -1.889 -1.640 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.057 -2.207 -3.334 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.662 -1.447 -3.220 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.236 -0.459 -3.614 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.946 0.171 -1.512 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.797 0.263 -2.869 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.463 1.142 -1.358 1.00 0.00 H new ATOM 293 N LYS A 16 -3.325 -0.641 -0.368 1.00 0.00 N ATOM 294 CA LYS A 16 -4.792 -0.778 -0.380 1.00 0.00 C ATOM 295 C LYS A 16 -5.466 0.590 -0.195 1.00 0.00 C ATOM 296 O LYS A 16 -6.374 0.942 -0.949 1.00 0.00 O ATOM 297 CB LYS A 16 -5.191 -1.830 0.674 1.00 0.00 C ATOM 298 CG LYS A 16 -6.634 -2.358 0.570 1.00 0.00 C ATOM 299 CD LYS A 16 -7.702 -1.422 1.164 1.00 0.00 C ATOM 300 CE LYS A 16 -8.980 -2.178 1.561 1.00 0.00 C ATOM 301 NZ LYS A 16 -9.697 -2.759 0.394 1.00 0.00 N ATOM 0 H LYS A 16 -2.878 -1.135 0.405 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.147 -1.136 -1.346 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.507 -2.675 0.596 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.051 -1.397 1.665 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.868 -2.535 -0.480 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.692 -3.322 1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.294 -0.917 2.039 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.950 -0.649 0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.722 -2.977 2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.648 -1.498 2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.549 -3.256 0.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.970 -1.998 -0.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.073 -3.430 -0.098 1.00 0.00 H new ATOM 315 N LEU A 17 -4.985 1.396 0.757 1.00 0.00 N ATOM 316 CA LEU A 17 -5.448 2.766 0.999 1.00 0.00 C ATOM 317 C LEU A 17 -5.190 3.709 -0.184 1.00 0.00 C ATOM 318 O LEU A 17 -5.991 4.614 -0.393 1.00 0.00 O ATOM 319 CB LEU A 17 -4.841 3.314 2.306 1.00 0.00 C ATOM 320 CG LEU A 17 -5.320 4.751 2.621 1.00 0.00 C ATOM 321 CD1 LEU A 17 -5.764 4.917 4.067 1.00 0.00 C ATOM 322 CD2 LEU A 17 -4.219 5.781 2.360 1.00 0.00 C ATOM 0 H LEU A 17 -4.245 1.107 1.396 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.532 2.722 1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.109 2.655 3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.754 3.305 2.230 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.169 4.920 1.958 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.090 5.944 4.232 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.590 4.237 4.274 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.931 4.689 4.732 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -4.592 6.779 2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.357 5.560 2.990 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.923 5.739 1.312 1.00 0.00 H new ATOM 334 N PHE A 18 -4.151 3.504 -1.001 1.00 0.00 N ATOM 335 CA PHE A 18 -3.920 4.318 -2.201 1.00 0.00 C ATOM 336 C PHE A 18 -5.165 4.390 -3.098 1.00 0.00 C ATOM 337 O PHE A 18 -5.491 5.470 -3.574 1.00 0.00 O ATOM 338 CB PHE A 18 -2.681 3.846 -2.975 1.00 0.00 C ATOM 339 CG PHE A 18 -2.411 4.571 -4.286 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.506 5.976 -4.383 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.047 3.826 -5.424 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.200 6.626 -5.591 1.00 0.00 C ATOM 343 CE2 PHE A 18 -1.750 4.475 -6.636 1.00 0.00 C ATOM 344 CZ PHE A 18 -1.813 5.878 -6.715 1.00 0.00 C ATOM 0 H PHE A 18 -3.452 2.776 -0.852 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.719 5.335 -1.863 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.808 3.958 -2.332 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.789 2.782 -3.184 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.815 6.554 -3.525 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.995 2.749 -5.366 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.263 7.702 -5.655 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.474 3.897 -7.505 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.564 6.379 -7.639 1.00 0.00 H new ATOM 354 N ILE A 19 -5.921 3.298 -3.256 1.00 0.00 N ATOM 355 CA ILE A 19 -7.190 3.286 -4.005 1.00 0.00 C ATOM 356 C ILE A 19 -8.318 4.035 -3.252 1.00 0.00 C ATOM 357 O ILE A 19 -9.191 4.651 -3.865 1.00 0.00 O ATOM 358 CB ILE A 19 -7.621 1.833 -4.323 1.00 0.00 C ATOM 359 CG1 ILE A 19 -6.619 1.043 -5.204 1.00 0.00 C ATOM 360 CG2 ILE A 19 -8.991 1.843 -5.027 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.404 0.467 -4.471 1.00 0.00 C ATOM 0 H ILE A 19 -5.671 2.389 -2.866 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.018 3.816 -4.942 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.662 1.322 -3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.153 0.223 -5.684 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.264 1.700 -5.998 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.293 0.820 -5.250 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.732 2.306 -4.375 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.919 2.411 -5.955 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.770 -0.065 -5.180 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.837 1.278 -4.014 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.740 -0.222 -3.696 1.00 0.00 H new ATOM 373 N MET A 20 -8.307 4.018 -1.918 1.00 0.00 N ATOM 374 CA MET A 20 -9.300 4.688 -1.065 1.00 0.00 C ATOM 375 C MET A 20 -9.139 6.220 -1.080 1.00 0.00 C ATOM 376 O MET A 20 -10.126 6.937 -1.250 1.00 0.00 O ATOM 377 CB MET A 20 -9.208 4.149 0.374 1.00 0.00 C ATOM 378 CG MET A 20 -9.478 2.638 0.475 1.00 0.00 C ATOM 379 SD MET A 20 -11.229 2.177 0.575 1.00 0.00 S ATOM 380 CE MET A 20 -11.503 2.470 2.347 1.00 0.00 C ATOM 0 H MET A 20 -7.591 3.526 -1.384 1.00 0.00 H new ATOM 0 HA MET A 20 -10.287 4.466 -1.471 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.216 4.361 0.772 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.923 4.682 1.001 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.038 2.147 -0.393 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.965 2.251 1.355 1.00 0.00 H new ATOM 0 HE1 MET A 20 -12.538 2.238 2.598 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.836 1.833 2.928 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.299 3.515 2.579 1.00 0.00 H new ATOM 390 N ILE A 21 -7.908 6.734 -0.929 1.00 0.00 N ATOM 391 CA ILE A 21 -7.599 8.178 -0.959 1.00 0.00 C ATOM 392 C ILE A 21 -7.890 8.812 -2.331 1.00 0.00 C ATOM 393 O ILE A 21 -8.472 9.898 -2.395 1.00 0.00 O ATOM 394 CB ILE A 21 -6.158 8.462 -0.461 1.00 0.00 C ATOM 395 CG1 ILE A 21 -5.908 9.980 -0.332 1.00 0.00 C ATOM 396 CG2 ILE A 21 -5.068 7.812 -1.325 1.00 0.00 C ATOM 397 CD1 ILE A 21 -4.585 10.336 0.363 1.00 0.00 C ATOM 0 H ILE A 21 -7.084 6.151 -0.780 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.276 8.666 -0.258 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.088 7.999 0.523 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.916 10.425 -1.327 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.731 10.428 0.224 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.087 8.054 -0.916 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.203 6.730 -1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.139 8.189 -2.345 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -4.482 11.420 0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.581 9.922 1.371 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.753 9.919 -0.204 1.00 0.00 H new ATOM 409 N VAL A 22 -7.532 8.136 -3.429 1.00 0.00 N ATOM 410 CA VAL A 22 -7.812 8.597 -4.805 1.00 0.00 C ATOM 411 C VAL A 22 -9.295 8.515 -5.180 1.00 0.00 C ATOM 412 O VAL A 22 -9.774 9.361 -5.931 1.00 0.00 O ATOM 413 CB VAL A 22 -6.995 7.815 -5.852 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.495 8.013 -5.674 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.329 6.329 -5.899 1.00 0.00 C ATOM 0 H VAL A 22 -7.036 7.246 -3.393 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.514 9.645 -4.813 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.290 8.239 -6.812 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.960 7.443 -6.434 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.253 9.071 -5.776 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.197 7.667 -4.684 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.716 5.842 -6.658 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.127 5.880 -4.927 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.383 6.201 -6.146 1.00 0.00 H new ATOM 425 N GLY A 23 -10.014 7.497 -4.695 1.00 0.00 N ATOM 426 CA GLY A 23 -11.360 7.101 -5.120 1.00 0.00 C ATOM 427 C GLY A 23 -11.506 6.999 -6.643 1.00 0.00 C ATOM 428 O GLY A 23 -11.187 5.969 -7.237 1.00 0.00 O ATOM 0 H GLY A 23 -9.652 6.895 -3.955 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.607 6.138 -4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.082 7.824 -4.740 1.00 0.00 H new ATOM 432 N GLY A 24 -11.949 8.082 -7.286 1.00 0.00 N ATOM 433 CA GLY A 24 -12.108 8.174 -8.742 1.00 0.00 C ATOM 434 C GLY A 24 -10.794 8.274 -9.531 1.00 0.00 C ATOM 435 O GLY A 24 -10.755 7.853 -10.689 1.00 0.00 O ATOM 0 H GLY A 24 -12.213 8.939 -6.800 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.657 7.299 -9.089 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.720 9.046 -8.972 1.00 0.00 H new ATOM 439 N LEU A 25 -9.703 8.782 -8.932 1.00 0.00 N ATOM 440 CA LEU A 25 -8.407 8.935 -9.626 1.00 0.00 C ATOM 441 C LEU A 25 -7.613 7.612 -9.739 1.00 0.00 C ATOM 442 O LEU A 25 -6.510 7.610 -10.281 1.00 0.00 O ATOM 443 CB LEU A 25 -7.528 10.068 -9.031 1.00 0.00 C ATOM 444 CG LEU A 25 -8.233 11.299 -8.435 1.00 0.00 C ATOM 445 CD1 LEU A 25 -7.195 12.274 -7.880 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.096 12.041 -9.458 1.00 0.00 C ATOM 0 H LEU A 25 -9.691 9.096 -7.962 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.671 9.233 -10.641 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.905 9.631 -8.251 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.857 10.416 -9.817 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.887 10.931 -7.645 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.701 13.143 -7.460 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.613 11.781 -7.102 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.530 12.594 -8.683 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.568 12.900 -8.981 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.470 12.383 -10.282 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.865 11.370 -9.840 1.00 0.00 H new ATOM 458 N VAL A 26 -8.152 6.482 -9.255 1.00 0.00 N ATOM 459 CA VAL A 26 -7.512 5.145 -9.227 1.00 0.00 C ATOM 460 C VAL A 26 -6.953 4.679 -10.578 1.00 0.00 C ATOM 461 O VAL A 26 -5.885 4.064 -10.632 1.00 0.00 O ATOM 462 CB VAL A 26 -8.483 4.100 -8.633 1.00 0.00 C ATOM 463 CG1 VAL A 26 -9.722 3.825 -9.494 1.00 0.00 C ATOM 464 CG2 VAL A 26 -7.775 2.776 -8.346 1.00 0.00 C ATOM 0 H VAL A 26 -9.089 6.468 -8.852 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.639 5.243 -8.581 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.831 4.552 -7.704 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.348 3.080 -9.003 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.288 4.748 -9.622 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.411 3.451 -10.470 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.488 2.065 -7.929 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -7.363 2.376 -9.272 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.969 2.942 -7.632 1.00 0.00 H new ATOM 474 N LYS A 27 -7.637 5.016 -11.678 1.00 0.00 N ATOM 475 CA LYS A 27 -7.212 4.726 -13.059 1.00 0.00 C ATOM 476 C LYS A 27 -5.948 5.481 -13.510 1.00 0.00 C ATOM 477 O LYS A 27 -5.278 5.010 -14.432 1.00 0.00 O ATOM 478 CB LYS A 27 -8.372 5.038 -14.024 1.00 0.00 C ATOM 479 CG LYS A 27 -9.299 3.832 -14.229 1.00 0.00 C ATOM 480 CD LYS A 27 -10.386 4.178 -15.258 1.00 0.00 C ATOM 481 CE LYS A 27 -11.535 3.164 -15.226 1.00 0.00 C ATOM 482 NZ LYS A 27 -12.635 3.569 -16.140 1.00 0.00 N ATOM 0 H LYS A 27 -8.527 5.512 -11.634 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.950 3.668 -13.080 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.950 5.876 -13.635 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.967 5.350 -14.987 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.722 2.973 -14.571 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.759 3.550 -13.282 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.775 5.176 -15.056 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.949 4.202 -16.256 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.164 2.180 -15.513 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.917 3.076 -14.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -13.399 2.864 -16.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.004 4.497 -15.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.273 3.629 -17.113 1.00 0.00 H new ATOM 496 N LYS A 28 -5.620 6.616 -12.873 1.00 0.00 N ATOM 497 CA LYS A 28 -4.685 7.668 -13.331 1.00 0.00 C ATOM 498 C LYS A 28 -4.749 7.893 -14.858 1.00 0.00 C ATOM 499 O LYS A 28 -5.816 8.355 -15.324 1.00 0.00 O ATOM 500 CB LYS A 28 -3.257 7.435 -12.786 1.00 0.00 C ATOM 501 CG LYS A 28 -3.097 7.702 -11.276 1.00 0.00 C ATOM 502 CD LYS A 28 -3.338 6.494 -10.359 1.00 0.00 C ATOM 503 CE LYS A 28 -2.247 5.419 -10.503 1.00 0.00 C ATOM 504 NZ LYS A 28 -2.787 4.129 -11.010 1.00 0.00 N ATOM 505 OXT LYS A 28 -3.758 7.641 -15.583 1.00 0.00 O ATOM 0 H LYS A 28 -6.025 6.843 -11.965 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.016 8.613 -12.900 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.967 6.405 -12.993 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.565 8.077 -13.331 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.089 8.076 -11.096 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.787 8.496 -10.990 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.378 6.830 -9.323 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.309 6.055 -10.589 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.474 5.778 -11.182 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.771 5.256 -9.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.296 3.340 -10.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.805 4.074 -10.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.638 4.070 -12.038 1.00 0.00 H new