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= 0.017 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 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 -2.237 0.439 -1.095 1.00 10.00 N ATOM 236 CA VAL A 15 -1.180 1.444 -0.759 1.00 10.00 C ATOM 237 C VAL A 15 -0.374 0.966 0.462 1.00 10.00 C ATOM 238 O VAL A 15 0.782 1.308 0.624 1.00 10.00 O ATOM 239 CB VAL A 15 -1.944 2.737 -0.434 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.959 3.829 -0.006 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.711 3.210 -1.674 1.00 10.00 C ATOM 0 HA VAL A 15 -0.471 1.591 -1.573 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.645 2.540 0.377 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.506 4.743 0.223 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.414 3.501 0.879 1.00 10.00 H new ATOM 0 HG13 VAL A 15 -0.255 4.021 -0.815 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -3.252 4.127 -1.440 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -2.009 3.400 -2.486 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.419 2.440 -1.980 1.00 10.00 H new ATOM 251 N LEU A 16 -0.982 0.180 1.319 1.00 10.00 N ATOM 252 CA LEU A 16 -0.264 -0.324 2.531 1.00 10.00 C ATOM 253 C LEU A 16 0.684 -1.475 2.162 1.00 10.00 C ATOM 254 O LEU A 16 1.794 -1.551 2.652 1.00 10.00 O ATOM 255 CB LEU A 16 -1.375 -0.815 3.472 1.00 10.00 C ATOM 256 CG LEU A 16 -1.166 -0.247 4.882 1.00 10.00 C ATOM 257 CD1 LEU A 16 0.189 -0.701 5.429 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.210 1.284 4.832 1.00 10.00 C ATOM 0 H LEU A 16 -1.948 -0.135 1.230 1.00 10.00 H new ATOM 0 HA LEU A 16 0.353 0.447 2.992 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.348 -0.508 3.089 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.376 -1.904 3.508 1.00 10.00 H new ATOM 0 HG LEU A 16 -1.958 -0.612 5.535 1.00 10.00 H new ATOM 0 HD11 LEU A 16 0.332 -0.295 6.430 1.00 10.00 H new ATOM 0 HD12 LEU A 16 0.218 -1.790 5.472 1.00 10.00 H new ATOM 0 HD13 LEU A 16 0.984 -0.342 4.775 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.061 1.685 5.835 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -0.421 1.649 4.174 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.179 1.608 4.452 1.00 10.00 H new ATOM 270 N SER A 17 0.254 -2.370 1.302 1.00 10.00 N ATOM 271 CA SER A 17 1.134 -3.516 0.903 1.00 10.00 C ATOM 272 C SER A 17 2.361 -3.000 0.139 1.00 10.00 C ATOM 273 O SER A 17 3.480 -3.390 0.419 1.00 10.00 O ATOM 274 CB SER A 17 0.269 -4.409 0.007 1.00 10.00 C ATOM 275 OG SER A 17 -0.353 -3.620 -1.002 1.00 10.00 O ATOM 0 H SER A 17 -0.665 -2.356 0.861 1.00 10.00 H new ATOM 0 HA SER A 17 1.507 -4.065 1.768 1.00 10.00 H new ATOM 0 HB2 SER A 17 0.883 -5.184 -0.451 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.489 -4.915 0.605 1.00 10.00 H new ATOM 0 HG SER A 17 -0.904 -4.195 -1.574 1.00 10.00 H new ATOM 281 N ASP A 18 2.159 -2.121 -0.816 1.00 10.00 N ATOM 282 CA ASP A 18 3.316 -1.572 -1.591 1.00 10.00 C ATOM 283 C ASP A 18 4.270 -0.817 -0.657 1.00 10.00 C ATOM 284 O ASP A 18 5.468 -0.829 -0.853 1.00 10.00 O ATOM 285 CB ASP A 18 2.702 -0.617 -2.620 1.00 10.00 C ATOM 286 CG ASP A 18 3.807 -0.055 -3.521 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.378 -0.825 -4.276 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.063 1.135 -3.440 1.00 10.00 O ATOM 0 H ASP A 18 1.245 -1.762 -1.091 1.00 10.00 H new ATOM 0 HA ASP A 18 3.897 -2.360 -2.070 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.960 -1.142 -3.221 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.183 0.196 -2.113 1.00 10.00 H new ATOM 293 N PHE A 19 3.744 -0.174 0.362 1.00 10.00 N ATOM 294 CA PHE A 19 4.619 0.572 1.325 1.00 10.00 C ATOM 295 C PHE A 19 5.736 -0.344 1.838 1.00 10.00 C ATOM 296 O PHE A 19 6.866 0.075 2.013 1.00 10.00 O ATOM 297 CB PHE A 19 3.691 0.978 2.474 1.00 10.00 C ATOM 298 CG PHE A 19 3.892 2.440 2.799 1.00 10.00 C ATOM 299 CD1 PHE A 19 5.032 2.851 3.503 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.939 3.384 2.399 1.00 10.00 C ATOM 301 CE1 PHE A 19 5.217 4.205 3.805 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.125 4.739 2.701 1.00 10.00 C ATOM 303 CZ PHE A 19 4.264 5.149 3.404 1.00 10.00 C ATOM 0 H PHE A 19 2.746 -0.134 0.568 1.00 10.00 H new ATOM 0 HA PHE A 19 5.098 1.436 0.864 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.653 0.797 2.197 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.897 0.368 3.354 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.767 2.123 3.812 1.00 10.00 H new ATOM 0 HD2 PHE A 19 2.060 3.067 1.857 1.00 10.00 H new ATOM 0 HE1 PHE A 19 6.095 4.522 4.348 1.00 10.00 H new ATOM 0 HE2 PHE A 19 2.390 5.467 2.392 1.00 10.00 H new ATOM 0 HZ PHE A 19 4.408 6.194 3.637 1.00 10.00 H new ATOM 313 N LYS A 20 5.424 -1.598 2.066 1.00 10.00 N ATOM 314 CA LYS A 20 6.458 -2.561 2.553 1.00 10.00 C ATOM 315 C LYS A 20 7.477 -2.834 1.437 1.00 10.00 C ATOM 316 O LYS A 20 8.673 -2.756 1.647 1.00 10.00 O ATOM 317 CB LYS A 20 5.686 -3.838 2.904 1.00 10.00 C ATOM 318 CG LYS A 20 6.409 -4.586 4.027 1.00 10.00 C ATOM 319 CD LYS A 20 5.380 -5.268 4.935 1.00 10.00 C ATOM 320 CE LYS A 20 5.841 -5.180 6.394 1.00 10.00 C ATOM 321 NZ LYS A 20 5.305 -3.881 6.897 1.00 10.00 N ATOM 0 H LYS A 20 4.494 -1.995 1.935 1.00 10.00 H new ATOM 0 HA LYS A 20 7.012 -2.179 3.411 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.672 -3.587 3.215 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.601 -4.476 2.025 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.086 -5.329 3.606 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.018 -3.892 4.607 1.00 10.00 H new ATOM 0 HD2 LYS A 20 4.407 -4.790 4.821 1.00 10.00 H new ATOM 0 HD3 LYS A 20 5.259 -6.311 4.644 1.00 10.00 H new ATOM 0 HE2 LYS A 20 5.458 -6.017 6.979 1.00 10.00 H new ATOM 0 HE3 LYS A 20 6.928 -5.212 6.466 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 5.582 -3.753 7.891 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 5.692 -3.102 6.327 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 4.268 -3.882 6.824 1.00 10.00 H new ATOM 335 N THR A 21 7.006 -3.139 0.249 1.00 10.00 N ATOM 336 CA THR A 21 7.941 -3.406 -0.889 1.00 10.00 C ATOM 337 C THR A 21 8.719 -2.132 -1.237 1.00 10.00 C ATOM 338 O THR A 21 9.895 -2.184 -1.540 1.00 10.00 O ATOM 339 CB THR A 21 7.046 -3.832 -2.061 1.00 10.00 C ATOM 340 OG1 THR A 21 6.168 -4.870 -1.639 1.00 10.00 O ATOM 341 CG2 THR A 21 7.914 -4.329 -3.223 1.00 10.00 C ATOM 0 H THR A 21 6.015 -3.214 0.020 1.00 10.00 H new ATOM 0 HA THR A 21 8.676 -4.174 -0.647 1.00 10.00 H new ATOM 0 HB THR A 21 6.459 -2.976 -2.394 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.596 -5.139 -2.388 1.00 10.00 H new ATOM 0 HG21 THR A 21 7.274 -4.630 -4.052 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.578 -3.529 -3.549 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.508 -5.182 -2.895 1.00 10.00 H new ATOM 349 N TRP A 22 8.073 -0.990 -1.182 1.00 10.00 N ATOM 350 CA TRP A 22 8.774 0.296 -1.491 1.00 10.00 C ATOM 351 C TRP A 22 10.008 0.437 -0.597 1.00 10.00 C ATOM 352 O TRP A 22 11.103 0.692 -1.063 1.00 10.00 O ATOM 353 CB TRP A 22 7.754 1.390 -1.166 1.00 10.00 C ATOM 354 CG TRP A 22 8.124 2.651 -1.878 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.673 3.018 -3.100 1.00 10.00 C ATOM 356 CD2 TRP A 22 9.010 3.716 -1.432 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.227 4.241 -3.432 1.00 10.00 N ATOM 358 CE2 TRP A 22 9.059 4.713 -2.435 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.770 3.912 -0.264 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.833 5.863 -2.285 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.550 5.069 -0.110 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.582 6.043 -1.119 1.00 10.00 C ATOM 0 H TRP A 22 7.088 -0.894 -0.936 1.00 10.00 H new ATOM 0 HA TRP A 22 9.113 0.350 -2.526 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.756 1.071 -1.466 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.723 1.564 -0.090 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.992 2.449 -3.715 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.044 4.734 -4.306 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.753 3.168 0.519 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.854 6.610 -3.065 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 11.129 5.210 0.791 1.00 10.00 H new ATOM 0 HH2 TRP A 22 11.185 6.931 -0.995 1.00 10.00 H new ATOM 373 N LEU A 23 9.829 0.260 0.689 1.00 10.00 N ATOM 374 CA LEU A 23 10.981 0.365 1.638 1.00 10.00 C ATOM 375 C LEU A 23 11.964 -0.790 1.408 1.00 10.00 C ATOM 376 O LEU A 23 13.166 -0.606 1.457 1.00 10.00 O ATOM 377 CB LEU A 23 10.360 0.273 3.038 1.00 10.00 C ATOM 378 CG LEU A 23 10.353 1.657 3.691 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.182 2.480 3.145 1.00 10.00 C ATOM 380 CD2 LEU A 23 10.202 1.502 5.207 1.00 10.00 C ATOM 0 H LEU A 23 8.931 0.047 1.124 1.00 10.00 H new ATOM 0 HA LEU A 23 11.541 1.291 1.504 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.343 -0.113 2.971 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.926 -0.427 3.652 1.00 10.00 H new ATOM 0 HG LEU A 23 11.289 2.168 3.465 1.00 10.00 H new ATOM 0 HD11 LEU A 23 9.180 3.465 3.612 1.00 10.00 H new ATOM 0 HD12 LEU A 23 9.287 2.591 2.066 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.244 1.971 3.368 1.00 10.00 H new ATOM 0 HD21 LEU A 23 10.197 2.487 5.675 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.266 0.990 5.429 1.00 10.00 H new ATOM 0 HD23 LEU A 23 11.036 0.919 5.598 1.00 10.00 H new ATOM 392 N LYS A 24 11.460 -1.977 1.153 1.00 10.00 N ATOM 393 CA LYS A 24 12.363 -3.149 0.914 1.00 10.00 C ATOM 394 C LYS A 24 13.173 -2.941 -0.372 1.00 10.00 C ATOM 395 O LYS A 24 14.341 -3.270 -0.435 1.00 10.00 O ATOM 396 CB LYS A 24 11.431 -4.356 0.767 1.00 10.00 C ATOM 397 CG LYS A 24 11.071 -4.899 2.152 1.00 10.00 C ATOM 398 CD LYS A 24 9.799 -5.748 2.054 1.00 10.00 C ATOM 399 CE LYS A 24 9.887 -6.929 3.027 1.00 10.00 C ATOM 400 NZ LYS A 24 10.616 -7.998 2.283 1.00 10.00 N ATOM 0 H LYS A 24 10.463 -2.183 1.100 1.00 10.00 H new ATOM 0 HA LYS A 24 13.078 -3.285 1.725 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.526 -4.067 0.232 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.916 -5.133 0.176 1.00 10.00 H new ATOM 0 HG2 LYS A 24 11.892 -5.499 2.544 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.918 -4.075 2.849 1.00 10.00 H new ATOM 0 HD2 LYS A 24 8.925 -5.139 2.285 1.00 10.00 H new ATOM 0 HD3 LYS A 24 9.672 -6.113 1.035 1.00 10.00 H new ATOM 0 HE2 LYS A 24 10.419 -6.650 3.937 1.00 10.00 H new ATOM 0 HE3 LYS A 24 8.895 -7.266 3.328 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 10.713 -8.838 2.889 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 10.084 -8.249 1.426 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 11.560 -7.653 2.016 1.00 10.00 H new ATOM 414 N ALA A 25 12.560 -2.390 -1.391 1.00 10.00 N ATOM 415 CA ALA A 25 13.290 -2.147 -2.676 1.00 10.00 C ATOM 416 C ALA A 25 14.420 -1.127 -2.468 1.00 10.00 C ATOM 417 O ALA A 25 15.410 -1.141 -3.173 1.00 10.00 O ATOM 418 CB ALA A 25 12.237 -1.590 -3.635 1.00 10.00 C ATOM 0 H ALA A 25 11.583 -2.097 -1.389 1.00 10.00 H new ATOM 0 HA ALA A 25 13.752 -3.056 -3.061 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.697 -1.386 -4.602 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.437 -2.320 -3.760 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.826 -0.667 -3.227 1.00 10.00 H new ATOM 424 N LYS A 26 14.280 -0.244 -1.507 1.00 10.00 N ATOM 425 CA LYS A 26 15.344 0.775 -1.253 1.00 10.00 C ATOM 426 C LYS A 26 16.369 0.246 -0.235 1.00 10.00 C ATOM 427 O LYS A 26 17.524 0.630 -0.259 1.00 10.00 O ATOM 428 CB LYS A 26 14.605 1.991 -0.688 1.00 10.00 C ATOM 429 CG LYS A 26 15.362 3.269 -1.059 1.00 10.00 C ATOM 430 CD LYS A 26 14.854 4.435 -0.204 1.00 10.00 C ATOM 431 CE LYS A 26 15.909 4.804 0.846 1.00 10.00 C ATOM 432 NZ LYS A 26 16.889 5.675 0.133 1.00 10.00 N ATOM 0 H LYS A 26 13.472 -0.187 -0.887 1.00 10.00 H new ATOM 0 HA LYS A 26 15.900 1.018 -2.159 1.00 10.00 H new ATOM 0 HB2 LYS A 26 13.590 2.029 -1.084 1.00 10.00 H new ATOM 0 HB3 LYS A 26 14.521 1.907 0.396 1.00 10.00 H new ATOM 0 HG2 LYS A 26 16.431 3.129 -0.902 1.00 10.00 H new ATOM 0 HG3 LYS A 26 15.222 3.492 -2.117 1.00 10.00 H new ATOM 0 HD2 LYS A 26 14.640 5.296 -0.837 1.00 10.00 H new ATOM 0 HD3 LYS A 26 13.920 4.159 0.286 1.00 10.00 H new ATOM 0 HE2 LYS A 26 15.458 5.328 1.689 1.00 10.00 H new ATOM 0 HE3 LYS A 26 16.393 3.913 1.246 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 17.639 5.965 0.792 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 17.309 5.149 -0.660 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 16.403 6.519 -0.231 1.00 10.00 H new