USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 23:sc= -0.121 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.115 -0.263 -0.874 1.00 10.00 N ATOM 236 CA VAL A 15 -1.084 0.760 -0.517 1.00 10.00 C ATOM 237 C VAL A 15 -0.322 0.308 0.738 1.00 10.00 C ATOM 238 O VAL A 15 0.840 0.613 0.908 1.00 10.00 O ATOM 239 CB VAL A 15 -1.876 2.051 -0.248 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.950 3.122 0.337 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.475 2.566 -1.560 1.00 10.00 C ATOM 0 HA VAL A 15 -0.344 0.905 -1.304 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.673 1.836 0.463 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.519 4.032 0.524 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.523 2.762 1.273 1.00 10.00 H new ATOM 0 HG13 VAL A 15 -0.148 3.335 -0.370 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -3.036 3.481 -1.369 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.674 2.773 -2.269 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.142 1.811 -1.976 1.00 10.00 H new ATOM 251 N LEU A 16 -0.973 -0.425 1.611 1.00 10.00 N ATOM 252 CA LEU A 16 -0.294 -0.908 2.851 1.00 10.00 C ATOM 253 C LEU A 16 0.664 -2.058 2.516 1.00 10.00 C ATOM 254 O LEU A 16 1.798 -2.076 2.958 1.00 10.00 O ATOM 255 CB LEU A 16 -1.426 -1.393 3.762 1.00 10.00 C ATOM 256 CG LEU A 16 -0.910 -1.532 5.196 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.830 -0.150 5.848 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.866 -2.419 5.996 1.00 10.00 C ATOM 0 H LEU A 16 -1.948 -0.709 1.515 1.00 10.00 H new ATOM 0 HA LEU A 16 0.302 -0.129 3.327 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.258 -0.689 3.731 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.806 -2.351 3.407 1.00 10.00 H new ATOM 0 HG LEU A 16 0.082 -1.984 5.183 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.462 -0.250 6.869 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.150 0.482 5.278 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -1.821 0.304 5.862 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.500 -2.519 7.018 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.858 -1.967 6.008 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -1.922 -3.404 5.533 1.00 10.00 H new ATOM 270 N SER A 17 0.221 -3.013 1.731 1.00 10.00 N ATOM 271 CA SER A 17 1.113 -4.157 1.357 1.00 10.00 C ATOM 272 C SER A 17 2.265 -3.652 0.481 1.00 10.00 C ATOM 273 O SER A 17 3.399 -4.064 0.636 1.00 10.00 O ATOM 274 CB SER A 17 0.227 -5.137 0.579 1.00 10.00 C ATOM 275 OG SER A 17 -0.468 -4.441 -0.449 1.00 10.00 O ATOM 0 H SER A 17 -0.718 -3.049 1.334 1.00 10.00 H new ATOM 0 HA SER A 17 1.557 -4.635 2.230 1.00 10.00 H new ATOM 0 HB2 SER A 17 0.837 -5.930 0.146 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.484 -5.614 1.254 1.00 10.00 H new ATOM 0 HG SER A 17 -1.032 -5.070 -0.946 1.00 10.00 H new ATOM 281 N ASP A 18 1.978 -2.751 -0.429 1.00 10.00 N ATOM 282 CA ASP A 18 3.053 -2.202 -1.308 1.00 10.00 C ATOM 283 C ASP A 18 3.980 -1.295 -0.493 1.00 10.00 C ATOM 284 O ASP A 18 5.159 -1.212 -0.764 1.00 10.00 O ATOM 285 CB ASP A 18 2.323 -1.399 -2.389 1.00 10.00 C ATOM 286 CG ASP A 18 3.332 -0.860 -3.405 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.898 0.191 -3.150 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.519 -1.503 -4.426 1.00 10.00 O ATOM 0 H ASP A 18 1.046 -2.374 -0.599 1.00 10.00 H new ATOM 0 HA ASP A 18 3.672 -2.986 -1.743 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.590 -2.030 -2.891 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.775 -0.574 -1.934 1.00 10.00 H new ATOM 293 N PHE A 19 3.457 -0.622 0.507 1.00 10.00 N ATOM 294 CA PHE A 19 4.312 0.274 1.349 1.00 10.00 C ATOM 295 C PHE A 19 5.550 -0.485 1.841 1.00 10.00 C ATOM 296 O PHE A 19 6.656 0.017 1.792 1.00 10.00 O ATOM 297 CB PHE A 19 3.435 0.673 2.540 1.00 10.00 C ATOM 298 CG PHE A 19 3.507 2.168 2.747 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.646 2.736 3.331 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.438 2.984 2.359 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.715 4.122 3.526 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.507 4.368 2.554 1.00 10.00 C ATOM 303 CZ PHE A 19 3.645 4.936 3.136 1.00 10.00 C ATOM 0 H PHE A 19 2.474 -0.656 0.776 1.00 10.00 H new ATOM 0 HA PHE A 19 4.662 1.142 0.790 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.403 0.370 2.362 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.769 0.155 3.439 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.471 2.106 3.631 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.560 2.545 1.909 1.00 10.00 H new ATOM 0 HE1 PHE A 19 5.593 4.562 3.977 1.00 10.00 H new ATOM 0 HE2 PHE A 19 1.682 4.997 2.255 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.698 6.004 3.285 1.00 10.00 H new ATOM 313 N LYS A 20 5.364 -1.695 2.316 1.00 10.00 N ATOM 314 CA LYS A 20 6.524 -2.495 2.817 1.00 10.00 C ATOM 315 C LYS A 20 7.502 -2.810 1.676 1.00 10.00 C ATOM 316 O LYS A 20 8.697 -2.627 1.813 1.00 10.00 O ATOM 317 CB LYS A 20 5.918 -3.784 3.382 1.00 10.00 C ATOM 318 CG LYS A 20 6.864 -4.377 4.429 1.00 10.00 C ATOM 319 CD LYS A 20 6.756 -3.579 5.734 1.00 10.00 C ATOM 320 CE LYS A 20 8.148 -3.403 6.352 1.00 10.00 C ATOM 321 NZ LYS A 20 8.363 -1.928 6.429 1.00 10.00 N ATOM 0 H LYS A 20 4.459 -2.161 2.378 1.00 10.00 H new ATOM 0 HA LYS A 20 7.092 -1.951 3.572 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.947 -3.576 3.831 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.751 -4.502 2.579 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.613 -5.422 4.609 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.890 -4.354 4.061 1.00 10.00 H new ATOM 0 HD2 LYS A 20 6.309 -2.604 5.539 1.00 10.00 H new ATOM 0 HD3 LYS A 20 6.100 -4.096 6.434 1.00 10.00 H new ATOM 0 HE2 LYS A 20 8.200 -3.860 7.340 1.00 10.00 H new ATOM 0 HE3 LYS A 20 8.913 -3.880 5.740 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 9.297 -1.734 6.843 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 8.316 -1.520 5.474 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 7.625 -1.500 7.024 1.00 10.00 H new ATOM 335 N THR A 21 7.009 -3.275 0.550 1.00 10.00 N ATOM 336 CA THR A 21 7.928 -3.588 -0.591 1.00 10.00 C ATOM 337 C THR A 21 8.515 -2.292 -1.160 1.00 10.00 C ATOM 338 O THR A 21 9.669 -2.249 -1.543 1.00 10.00 O ATOM 339 CB THR A 21 7.076 -4.316 -1.641 1.00 10.00 C ATOM 340 OG1 THR A 21 5.815 -3.671 -1.773 1.00 10.00 O ATOM 341 CG2 THR A 21 6.865 -5.769 -1.206 1.00 10.00 C ATOM 0 H THR A 21 6.020 -3.450 0.374 1.00 10.00 H new ATOM 0 HA THR A 21 8.767 -4.209 -0.277 1.00 10.00 H new ATOM 0 HB THR A 21 7.591 -4.293 -2.601 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.888 -2.744 -1.463 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.260 -6.287 -1.950 1.00 10.00 H new ATOM 0 HG22 THR A 21 7.831 -6.265 -1.114 1.00 10.00 H new ATOM 0 HG23 THR A 21 6.353 -5.790 -0.244 1.00 10.00 H new ATOM 349 N TRP A 22 7.740 -1.232 -1.195 1.00 10.00 N ATOM 350 CA TRP A 22 8.266 0.070 -1.714 1.00 10.00 C ATOM 351 C TRP A 22 9.480 0.487 -0.883 1.00 10.00 C ATOM 352 O TRP A 22 10.524 0.820 -1.410 1.00 10.00 O ATOM 353 CB TRP A 22 7.126 1.073 -1.526 1.00 10.00 C ATOM 354 CG TRP A 22 7.375 2.277 -2.380 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.845 2.485 -3.606 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.209 3.438 -2.092 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.300 3.698 -4.091 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.143 4.323 -3.194 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.008 3.805 -0.994 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.844 5.530 -3.206 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.715 5.018 -1.003 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.633 5.878 -2.107 1.00 10.00 C ATOM 0 H TRP A 22 6.768 -1.214 -0.887 1.00 10.00 H new ATOM 0 HA TRP A 22 8.577 0.010 -2.757 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.175 0.613 -1.795 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.054 1.366 -0.478 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.175 1.813 -4.123 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.044 4.083 -5.000 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.078 3.149 -0.139 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.777 6.190 -4.058 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.325 5.290 -0.155 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.180 6.809 -2.108 1.00 10.00 H new ATOM 373 N LEU A 23 9.343 0.452 0.420 1.00 10.00 N ATOM 374 CA LEU A 23 10.484 0.827 1.313 1.00 10.00 C ATOM 375 C LEU A 23 11.674 -0.112 1.075 1.00 10.00 C ATOM 376 O LEU A 23 12.816 0.290 1.166 1.00 10.00 O ATOM 377 CB LEU A 23 9.955 0.666 2.743 1.00 10.00 C ATOM 378 CG LEU A 23 9.754 2.047 3.373 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.325 2.528 3.112 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.995 1.958 4.882 1.00 10.00 C ATOM 0 H LEU A 23 8.488 0.179 0.905 1.00 10.00 H new ATOM 0 HA LEU A 23 10.832 1.842 1.123 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.013 0.118 2.734 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.657 0.082 3.338 1.00 10.00 H new ATOM 0 HG LEU A 23 10.459 2.752 2.932 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.184 3.511 3.561 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.153 2.592 2.038 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.618 1.824 3.551 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.852 2.941 5.332 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.291 1.252 5.322 1.00 10.00 H new ATOM 0 HD23 LEU A 23 11.014 1.618 5.068 1.00 10.00 H new ATOM 392 N LYS A 24 11.418 -1.358 0.759 1.00 10.00 N ATOM 393 CA LYS A 24 12.541 -2.311 0.504 1.00 10.00 C ATOM 394 C LYS A 24 13.256 -1.965 -0.815 1.00 10.00 C ATOM 395 O LYS A 24 14.358 -2.416 -1.063 1.00 10.00 O ATOM 396 CB LYS A 24 11.879 -3.689 0.414 1.00 10.00 C ATOM 397 CG LYS A 24 12.904 -4.776 0.744 1.00 10.00 C ATOM 398 CD LYS A 24 12.413 -6.121 0.205 1.00 10.00 C ATOM 399 CE LYS A 24 12.345 -7.141 1.347 1.00 10.00 C ATOM 400 NZ LYS A 24 12.807 -8.427 0.751 1.00 10.00 N ATOM 0 H LYS A 24 10.483 -1.755 0.667 1.00 10.00 H new ATOM 0 HA LYS A 24 13.298 -2.271 1.288 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.039 -3.745 1.106 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.478 -3.846 -0.587 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.869 -4.526 0.304 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.052 -4.836 1.822 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.430 -6.004 -0.250 1.00 10.00 H new ATOM 0 HD3 LYS A 24 13.085 -6.478 -0.575 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.981 -6.842 2.180 1.00 10.00 H new ATOM 0 HE3 LYS A 24 11.331 -7.229 1.736 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 12.787 -9.173 1.476 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 12.179 -8.691 -0.035 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 13.778 -8.316 0.396 1.00 10.00 H new ATOM 414 N ALA A 25 12.637 -1.174 -1.660 1.00 10.00 N ATOM 415 CA ALA A 25 13.279 -0.803 -2.958 1.00 10.00 C ATOM 416 C ALA A 25 13.822 0.634 -2.910 1.00 10.00 C ATOM 417 O ALA A 25 14.807 0.949 -3.551 1.00 10.00 O ATOM 418 CB ALA A 25 12.159 -0.915 -3.997 1.00 10.00 C ATOM 0 H ALA A 25 11.714 -0.770 -1.505 1.00 10.00 H new ATOM 0 HA ALA A 25 14.127 -1.447 -3.190 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.549 -0.658 -4.982 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.778 -1.936 -4.013 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.351 -0.231 -3.737 1.00 10.00 H new ATOM 424 N LYS A 26 13.184 1.510 -2.168 1.00 10.00 N ATOM 425 CA LYS A 26 13.661 2.929 -2.099 1.00 10.00 C ATOM 426 C LYS A 26 14.305 3.242 -0.742 1.00 10.00 C ATOM 427 O LYS A 26 15.271 3.977 -0.668 1.00 10.00 O ATOM 428 CB LYS A 26 12.401 3.777 -2.297 1.00 10.00 C ATOM 429 CG LYS A 26 12.335 4.278 -3.742 1.00 10.00 C ATOM 430 CD LYS A 26 11.910 3.133 -4.668 1.00 10.00 C ATOM 431 CE LYS A 26 13.050 2.803 -5.637 1.00 10.00 C ATOM 432 NZ LYS A 26 12.952 3.826 -6.718 1.00 10.00 N ATOM 0 H LYS A 26 12.356 1.304 -1.609 1.00 10.00 H new ATOM 0 HA LYS A 26 14.425 3.129 -2.850 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.514 3.187 -2.066 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.409 4.623 -1.609 1.00 10.00 H new ATOM 0 HG2 LYS A 26 11.626 5.103 -3.819 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.307 4.664 -4.048 1.00 10.00 H new ATOM 0 HD2 LYS A 26 11.654 2.252 -4.079 1.00 10.00 H new ATOM 0 HD3 LYS A 26 11.017 3.415 -5.225 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.018 2.849 -5.137 1.00 10.00 H new ATOM 0 HE3 LYS A 26 12.947 1.795 -6.038 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 13.702 3.663 -7.419 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 12.024 3.754 -7.181 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 13.061 4.776 -6.308 1.00 10.00 H new