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 -165:sc= 0 (180deg=-0.186) 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 3.416 -2.414 4.998 1.00 0.00 N ATOM 187 CA TRP A 11 2.989 -1.214 4.265 1.00 0.00 C ATOM 188 C TRP A 11 1.898 -1.451 3.201 1.00 0.00 C ATOM 189 O TRP A 11 1.413 -0.490 2.603 1.00 0.00 O ATOM 190 CB TRP A 11 4.224 -0.475 3.733 1.00 0.00 C ATOM 191 CG TRP A 11 5.219 -1.283 2.959 1.00 0.00 C ATOM 192 CD1 TRP A 11 6.331 -1.849 3.479 1.00 0.00 C ATOM 193 CD2 TRP A 11 5.244 -1.583 1.532 1.00 0.00 C ATOM 194 NE1 TRP A 11 7.054 -2.461 2.470 1.00 0.00 N ATOM 195 CE2 TRP A 11 6.439 -2.307 1.245 1.00 0.00 C ATOM 196 CE3 TRP A 11 4.391 -1.291 0.448 1.00 0.00 C ATOM 197 CZ2 TRP A 11 6.781 -2.701 -0.058 1.00 0.00 C ATOM 198 CZ3 TRP A 11 4.713 -1.701 -0.861 1.00 0.00 C ATOM 199 CH2 TRP A 11 5.904 -2.403 -1.116 1.00 0.00 C ATOM 0 HA TRP A 11 2.476 -0.567 4.977 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.882 0.341 3.097 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.740 -0.024 4.581 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.612 -1.827 4.522 1.00 0.00 H new ATOM 0 HE1 TRP A 11 7.931 -2.962 2.614 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.476 -0.744 0.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.706 -3.226 -0.246 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.040 -1.474 -1.675 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.145 -2.713 -2.122 1.00 0.00 H new ATOM 210 N LEU A 12 1.429 -2.690 3.012 1.00 0.00 N ATOM 211 CA LEU A 12 0.329 -3.048 2.101 1.00 0.00 C ATOM 212 C LEU A 12 -0.958 -2.262 2.382 1.00 0.00 C ATOM 213 O LEU A 12 -1.748 -2.029 1.467 1.00 0.00 O ATOM 214 CB LEU A 12 0.011 -4.561 2.186 1.00 0.00 C ATOM 215 CG LEU A 12 0.466 -5.419 0.988 1.00 0.00 C ATOM 216 CD1 LEU A 12 0.010 -6.871 1.162 1.00 0.00 C ATOM 217 CD2 LEU A 12 -0.142 -4.933 -0.334 1.00 0.00 C ATOM 0 H LEU A 12 1.814 -3.497 3.502 1.00 0.00 H new ATOM 0 HA LEU A 12 0.676 -2.789 1.101 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.475 -4.959 3.089 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.066 -4.679 2.303 1.00 0.00 H new ATOM 0 HG LEU A 12 1.552 -5.337 0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.340 -7.461 0.307 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.442 -7.281 2.075 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.077 -6.905 1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.206 -5.567 -1.149 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.229 -4.983 -0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.164 -3.903 -0.519 1.00 0.00 H new ATOM 229 N TRP A 13 -1.165 -1.834 3.629 1.00 0.00 N ATOM 230 CA TRP A 13 -2.341 -1.056 4.019 1.00 0.00 C ATOM 231 C TRP A 13 -2.415 0.284 3.281 1.00 0.00 C ATOM 232 O TRP A 13 -3.455 0.619 2.717 1.00 0.00 O ATOM 233 CB TRP A 13 -2.358 -0.838 5.530 1.00 0.00 C ATOM 234 CG TRP A 13 -3.625 -0.193 5.999 1.00 0.00 C ATOM 235 CD1 TRP A 13 -4.823 -0.809 6.121 1.00 0.00 C ATOM 236 CD2 TRP A 13 -3.859 1.213 6.310 1.00 0.00 C ATOM 237 NE1 TRP A 13 -5.782 0.118 6.487 1.00 0.00 N ATOM 238 CE2 TRP A 13 -5.243 1.383 6.610 1.00 0.00 C ATOM 239 CE3 TRP A 13 -3.045 2.366 6.342 1.00 0.00 C ATOM 240 CZ2 TRP A 13 -5.794 2.634 6.928 1.00 0.00 C ATOM 241 CZ3 TRP A 13 -3.585 3.626 6.662 1.00 0.00 C ATOM 242 CH2 TRP A 13 -4.952 3.760 6.959 1.00 0.00 C ATOM 0 H TRP A 13 -0.520 -2.018 4.398 1.00 0.00 H new ATOM 0 HA TRP A 13 -3.222 -1.631 3.734 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.233 -1.796 6.034 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.510 -0.215 5.814 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -5.003 -1.861 5.958 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -6.765 -0.105 6.646 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -1.992 2.280 6.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -6.847 2.730 7.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.945 4.495 6.679 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -5.357 4.729 7.211 1.00 0.00 H new ATOM 253 N TYR A 14 -1.302 1.021 3.221 1.00 0.00 N ATOM 254 CA TYR A 14 -1.197 2.271 2.462 1.00 0.00 C ATOM 255 C TYR A 14 -1.396 2.038 0.955 1.00 0.00 C ATOM 256 O TYR A 14 -1.944 2.901 0.269 1.00 0.00 O ATOM 257 CB TYR A 14 0.162 2.941 2.719 1.00 0.00 C ATOM 258 CG TYR A 14 0.544 3.045 4.184 1.00 0.00 C ATOM 259 CD1 TYR A 14 -0.050 4.011 5.017 1.00 0.00 C ATOM 260 CD2 TYR A 14 1.479 2.142 4.719 1.00 0.00 C ATOM 261 CE1 TYR A 14 0.288 4.064 6.385 1.00 0.00 C ATOM 262 CE2 TYR A 14 1.819 2.182 6.083 1.00 0.00 C ATOM 263 CZ TYR A 14 1.223 3.149 6.923 1.00 0.00 C ATOM 264 OH TYR A 14 1.554 3.193 8.242 1.00 0.00 O ATOM 0 H TYR A 14 -0.440 0.764 3.703 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.992 2.932 2.805 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.935 2.380 2.194 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.147 3.942 2.288 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.764 4.711 4.609 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.942 1.409 4.075 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.168 4.806 7.024 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.532 1.478 6.486 1.00 0.00 H new ATOM 0 HH TYR A 14 2.209 2.491 8.438 1.00 0.00 H new ATOM 274 N ILE A 15 -1.005 0.863 0.443 1.00 0.00 N ATOM 275 CA ILE A 15 -1.227 0.479 -0.961 1.00 0.00 C ATOM 276 C ILE A 15 -2.715 0.223 -1.228 1.00 0.00 C ATOM 277 O ILE A 15 -3.253 0.757 -2.194 1.00 0.00 O ATOM 278 CB ILE A 15 -0.358 -0.724 -1.394 1.00 0.00 C ATOM 279 CG1 ILE A 15 1.129 -0.572 -1.010 1.00 0.00 C ATOM 280 CG2 ILE A 15 -0.488 -0.952 -2.910 1.00 0.00 C ATOM 281 CD1 ILE A 15 1.816 0.718 -1.484 1.00 0.00 C ATOM 0 H ILE A 15 -0.525 0.149 0.991 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.910 1.321 -1.576 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.735 -1.591 -0.851 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.211 -0.627 0.076 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.678 -1.423 -1.415 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.128 -1.802 -3.204 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.529 -1.155 -3.159 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.155 -0.061 -3.442 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.856 0.717 -1.158 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.777 0.773 -2.572 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.303 1.581 -1.059 1.00 0.00 H new ATOM 293 N LYS A 16 -3.413 -0.542 -0.376 1.00 0.00 N ATOM 294 CA LYS A 16 -4.868 -0.745 -0.508 1.00 0.00 C ATOM 295 C LYS A 16 -5.635 0.576 -0.345 1.00 0.00 C ATOM 296 O LYS A 16 -6.525 0.882 -1.140 1.00 0.00 O ATOM 297 CB LYS A 16 -5.378 -1.829 0.462 1.00 0.00 C ATOM 298 CG LYS A 16 -6.119 -2.929 -0.325 1.00 0.00 C ATOM 299 CD LYS A 16 -7.101 -3.741 0.538 1.00 0.00 C ATOM 300 CE LYS A 16 -6.671 -5.190 0.814 1.00 0.00 C ATOM 301 NZ LYS A 16 -6.766 -6.050 -0.397 1.00 0.00 N ATOM 0 H LYS A 16 -2.995 -1.032 0.414 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.059 -1.106 -1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.541 -2.262 1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.046 -1.384 1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.665 -2.471 -1.150 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.387 -3.607 -0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.234 -3.229 1.491 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.073 -3.753 0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.645 -5.198 1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.296 -5.608 1.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.466 -7.017 -0.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.749 -6.066 -0.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.149 -5.669 -1.143 1.00 0.00 H new ATOM 315 N LEU A 17 -5.259 1.389 0.648 1.00 0.00 N ATOM 316 CA LEU A 17 -5.825 2.719 0.894 1.00 0.00 C ATOM 317 C LEU A 17 -5.561 3.710 -0.249 1.00 0.00 C ATOM 318 O LEU A 17 -6.405 4.566 -0.488 1.00 0.00 O ATOM 319 CB LEU A 17 -5.339 3.268 2.248 1.00 0.00 C ATOM 320 CG LEU A 17 -5.944 4.655 2.570 1.00 0.00 C ATOM 321 CD1 LEU A 17 -6.503 4.729 3.984 1.00 0.00 C ATOM 322 CD2 LEU A 17 -4.905 5.767 2.420 1.00 0.00 C ATOM 0 H LEU A 17 -4.535 1.134 1.319 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.908 2.602 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.604 2.566 3.039 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.252 3.342 2.239 1.00 0.00 H new ATOM 0 HG LEU A 17 -6.753 4.794 1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.916 5.722 4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.288 3.983 4.104 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.705 4.535 4.701 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.364 6.728 2.654 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.076 5.585 3.104 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.534 5.782 1.395 1.00 0.00 H new ATOM 334 N PHE A 18 -4.461 3.594 -0.998 1.00 0.00 N ATOM 335 CA PHE A 18 -4.212 4.447 -2.168 1.00 0.00 C ATOM 336 C PHE A 18 -5.411 4.454 -3.129 1.00 0.00 C ATOM 337 O PHE A 18 -5.825 5.526 -3.556 1.00 0.00 O ATOM 338 CB PHE A 18 -2.903 4.065 -2.871 1.00 0.00 C ATOM 339 CG PHE A 18 -2.633 4.799 -4.175 1.00 0.00 C ATOM 340 CD1 PHE A 18 -2.814 6.195 -4.281 1.00 0.00 C ATOM 341 CD2 PHE A 18 -2.203 4.071 -5.301 1.00 0.00 C ATOM 342 CE1 PHE A 18 -2.544 6.853 -5.493 1.00 0.00 C ATOM 343 CE2 PHE A 18 -1.946 4.727 -6.518 1.00 0.00 C ATOM 344 CZ PHE A 18 -2.114 6.119 -6.610 1.00 0.00 C ATOM 0 H PHE A 18 -3.723 2.914 -0.815 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.092 5.470 -1.812 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.074 4.252 -2.188 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.915 2.994 -3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.161 6.759 -3.428 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.070 3.002 -5.229 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.667 7.924 -5.565 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.620 4.163 -7.379 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.912 6.626 -7.542 1.00 0.00 H new ATOM 354 N ILE A 19 -6.041 3.304 -3.395 1.00 0.00 N ATOM 355 CA ILE A 19 -7.261 3.208 -4.214 1.00 0.00 C ATOM 356 C ILE A 19 -8.488 3.850 -3.517 1.00 0.00 C ATOM 357 O ILE A 19 -9.358 4.428 -4.172 1.00 0.00 O ATOM 358 CB ILE A 19 -7.563 1.735 -4.585 1.00 0.00 C ATOM 359 CG1 ILE A 19 -6.456 1.039 -5.416 1.00 0.00 C ATOM 360 CG2 ILE A 19 -8.884 1.661 -5.371 1.00 0.00 C ATOM 361 CD1 ILE A 19 -5.246 0.538 -4.622 1.00 0.00 C ATOM 0 H ILE A 19 -5.717 2.402 -3.045 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.073 3.771 -5.128 1.00 0.00 H new ATOM 0 HB ILE A 19 -7.623 1.202 -3.636 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -6.899 0.192 -5.941 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.105 1.737 -6.176 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -9.095 0.624 -5.631 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -9.695 2.053 -4.757 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -8.799 2.254 -6.282 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.534 0.068 -5.301 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.767 1.378 -4.119 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.574 -0.190 -3.880 1.00 0.00 H new ATOM 373 N MET A 20 -8.569 3.782 -2.186 1.00 0.00 N ATOM 374 CA MET A 20 -9.661 4.366 -1.392 1.00 0.00 C ATOM 375 C MET A 20 -9.623 5.905 -1.401 1.00 0.00 C ATOM 376 O MET A 20 -10.648 6.541 -1.648 1.00 0.00 O ATOM 377 CB MET A 20 -9.611 3.842 0.052 1.00 0.00 C ATOM 378 CG MET A 20 -9.775 2.317 0.157 1.00 0.00 C ATOM 379 SD MET A 20 -11.483 1.706 0.076 1.00 0.00 S ATOM 380 CE MET A 20 -12.076 2.262 1.701 1.00 0.00 C ATOM 0 H MET A 20 -7.866 3.311 -1.616 1.00 0.00 H new ATOM 0 HA MET A 20 -10.599 4.059 -1.854 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.660 4.129 0.502 1.00 0.00 H new ATOM 0 HB3 MET A 20 -10.397 4.325 0.633 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.203 1.852 -0.646 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.333 1.986 1.097 1.00 0.00 H new ATOM 0 HE1 MET A 20 -13.010 1.753 1.941 1.00 0.00 H new ATOM 0 HE2 MET A 20 -11.330 2.028 2.460 1.00 0.00 H new ATOM 0 HE3 MET A 20 -12.245 3.339 1.678 1.00 0.00 H new ATOM 390 N ILE A 21 -8.456 6.513 -1.143 1.00 0.00 N ATOM 391 CA ILE A 21 -8.277 7.977 -1.102 1.00 0.00 C ATOM 392 C ILE A 21 -8.476 8.635 -2.480 1.00 0.00 C ATOM 393 O ILE A 21 -9.100 9.695 -2.568 1.00 0.00 O ATOM 394 CB ILE A 21 -6.931 8.364 -0.436 1.00 0.00 C ATOM 395 CG1 ILE A 21 -6.855 9.888 -0.200 1.00 0.00 C ATOM 396 CG2 ILE A 21 -5.702 7.872 -1.216 1.00 0.00 C ATOM 397 CD1 ILE A 21 -5.684 10.320 0.693 1.00 0.00 C ATOM 0 H ILE A 21 -7.597 5.997 -0.954 1.00 0.00 H new ATOM 0 HA ILE A 21 -9.068 8.381 -0.470 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.908 7.852 0.526 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.770 10.391 -1.163 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.788 10.223 0.253 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.794 8.177 -0.695 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.730 6.785 -1.291 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.709 8.305 -2.216 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.698 11.403 0.812 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.778 9.846 1.670 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.744 10.018 0.232 1.00 0.00 H new ATOM 409 N VAL A 22 -8.003 8.004 -3.563 1.00 0.00 N ATOM 410 CA VAL A 22 -8.224 8.479 -4.946 1.00 0.00 C ATOM 411 C VAL A 22 -9.668 8.299 -5.424 1.00 0.00 C ATOM 412 O VAL A 22 -10.155 9.122 -6.197 1.00 0.00 O ATOM 413 CB VAL A 22 -7.289 7.785 -5.955 1.00 0.00 C ATOM 414 CG1 VAL A 22 -5.822 8.083 -5.672 1.00 0.00 C ATOM 415 CG2 VAL A 22 -7.510 6.282 -6.060 1.00 0.00 C ATOM 0 H VAL A 22 -7.454 7.146 -3.510 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.000 9.545 -4.908 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.553 8.212 -6.922 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.199 7.574 -6.407 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.651 9.158 -5.733 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.565 7.731 -4.673 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.817 5.862 -6.789 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.338 5.820 -5.088 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.534 6.086 -6.379 1.00 0.00 H new ATOM 425 N GLY A 23 -10.343 7.222 -5.006 1.00 0.00 N ATOM 426 CA GLY A 23 -11.618 6.731 -5.539 1.00 0.00 C ATOM 427 C GLY A 23 -11.640 6.650 -7.071 1.00 0.00 C ATOM 428 O GLY A 23 -11.196 5.661 -7.654 1.00 0.00 O ATOM 0 H GLY A 23 -9.995 6.638 -4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.821 5.743 -5.126 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.421 7.387 -5.204 1.00 0.00 H new ATOM 432 N GLY A 24 -12.119 7.707 -7.729 1.00 0.00 N ATOM 433 CA GLY A 24 -12.186 7.814 -9.192 1.00 0.00 C ATOM 434 C GLY A 24 -10.836 8.040 -9.889 1.00 0.00 C ATOM 435 O GLY A 24 -10.687 7.651 -11.050 1.00 0.00 O ATOM 0 H GLY A 24 -12.480 8.533 -7.251 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -12.634 6.903 -9.588 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.854 8.636 -9.451 1.00 0.00 H new ATOM 439 N LEU A 25 -9.833 8.623 -9.211 1.00 0.00 N ATOM 440 CA LEU A 25 -8.511 8.897 -9.816 1.00 0.00 C ATOM 441 C LEU A 25 -7.605 7.646 -9.905 1.00 0.00 C ATOM 442 O LEU A 25 -6.483 7.740 -10.401 1.00 0.00 O ATOM 443 CB LEU A 25 -7.765 10.075 -9.134 1.00 0.00 C ATOM 444 CG LEU A 25 -8.601 11.231 -8.558 1.00 0.00 C ATOM 445 CD1 LEU A 25 -7.679 12.265 -7.914 1.00 0.00 C ATOM 446 CD2 LEU A 25 -9.450 11.934 -9.619 1.00 0.00 C ATOM 0 H LEU A 25 -9.910 8.917 -8.237 1.00 0.00 H new ATOM 0 HA LEU A 25 -8.734 9.201 -10.839 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.164 9.663 -8.323 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.072 10.496 -9.862 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.275 10.793 -7.822 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.276 13.082 -7.508 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.111 11.796 -7.111 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.991 12.656 -8.664 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -10.018 12.740 -9.155 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.800 12.346 -10.391 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.138 11.217 -10.068 1.00 0.00 H new ATOM 458 N VAL A 26 -8.078 6.473 -9.452 1.00 0.00 N ATOM 459 CA VAL A 26 -7.346 5.186 -9.406 1.00 0.00 C ATOM 460 C VAL A 26 -6.676 4.794 -10.728 1.00 0.00 C ATOM 461 O VAL A 26 -5.585 4.218 -10.729 1.00 0.00 O ATOM 462 CB VAL A 26 -8.276 4.057 -8.905 1.00 0.00 C ATOM 463 CG1 VAL A 26 -9.423 3.709 -9.861 1.00 0.00 C ATOM 464 CG2 VAL A 26 -7.492 2.782 -8.589 1.00 0.00 C ATOM 0 H VAL A 26 -9.027 6.387 -9.089 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.529 5.331 -8.700 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.724 4.461 -7.997 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.025 2.908 -9.431 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -10.047 4.589 -10.016 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.014 3.382 -10.817 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.178 2.010 -8.240 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.983 2.435 -9.489 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.755 2.991 -7.813 1.00 0.00 H new ATOM 474 N LYS A 27 -7.300 5.149 -11.857 1.00 0.00 N ATOM 475 CA LYS A 27 -6.792 4.917 -13.219 1.00 0.00 C ATOM 476 C LYS A 27 -5.421 5.564 -13.500 1.00 0.00 C ATOM 477 O LYS A 27 -4.663 5.010 -14.302 1.00 0.00 O ATOM 478 CB LYS A 27 -7.848 5.390 -14.238 1.00 0.00 C ATOM 479 CG LYS A 27 -8.549 4.199 -14.906 1.00 0.00 C ATOM 480 CD LYS A 27 -9.615 4.680 -15.899 1.00 0.00 C ATOM 481 CE LYS A 27 -10.284 3.481 -16.580 1.00 0.00 C ATOM 482 NZ LYS A 27 -11.294 3.915 -17.579 1.00 0.00 N ATOM 0 H LYS A 27 -8.204 5.622 -11.850 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.621 3.845 -13.319 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.587 6.015 -13.736 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.371 6.008 -14.999 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.814 3.583 -15.425 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.012 3.570 -14.145 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.364 5.277 -15.379 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.159 5.326 -16.649 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.526 2.870 -17.070 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.762 2.854 -15.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.727 3.079 -18.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.030 4.477 -17.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.833 4.493 -18.310 1.00 0.00 H new ATOM 496 N LYS A 28 -5.096 6.673 -12.813 1.00 0.00 N ATOM 497 CA LYS A 28 -3.901 7.533 -12.984 1.00 0.00 C ATOM 498 C LYS A 28 -3.649 8.031 -14.426 1.00 0.00 C ATOM 499 O LYS A 28 -2.635 8.735 -14.636 1.00 0.00 O ATOM 500 CB LYS A 28 -2.678 6.834 -12.341 1.00 0.00 C ATOM 501 CG LYS A 28 -2.612 7.008 -10.810 1.00 0.00 C ATOM 502 CD LYS A 28 -1.454 7.919 -10.365 1.00 0.00 C ATOM 503 CE LYS A 28 -1.638 9.374 -10.812 1.00 0.00 C ATOM 504 NZ LYS A 28 -0.511 10.228 -10.351 1.00 0.00 N ATOM 505 OXT LYS A 28 -4.497 7.819 -15.324 1.00 0.00 O ATOM 0 H LYS A 28 -5.702 7.021 -12.070 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.094 8.466 -12.455 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.710 5.771 -12.578 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.766 7.232 -12.785 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.554 7.425 -10.455 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.500 6.030 -10.342 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.368 7.885 -9.279 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.518 7.534 -10.771 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.708 9.417 -11.899 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.577 9.762 -10.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.664 11.206 -10.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.460 10.205 -9.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 0.381 9.870 -10.749 1.00 0.00 H new