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 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0115 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 -2.131 -0.484 -1.416 1.00 10.00 N ATOM 236 CA VAL A 15 -0.970 0.416 -1.128 1.00 10.00 C ATOM 237 C VAL A 15 -0.270 -0.037 0.161 1.00 10.00 C ATOM 238 O VAL A 15 0.937 0.043 0.276 1.00 10.00 O ATOM 239 CB VAL A 15 -1.571 1.818 -0.957 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.473 2.805 -0.545 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.189 2.277 -2.281 1.00 10.00 C ATOM 0 HA VAL A 15 -0.225 0.398 -1.923 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.340 1.785 -0.185 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.904 3.799 -0.425 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.031 2.484 0.398 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.298 2.834 -1.315 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.615 3.273 -2.158 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.419 2.305 -3.052 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -2.973 1.581 -2.577 1.00 10.00 H new ATOM 251 N LEU A 16 -1.020 -0.524 1.125 1.00 10.00 N ATOM 252 CA LEU A 16 -0.398 -0.998 2.401 1.00 10.00 C ATOM 253 C LEU A 16 0.609 -2.116 2.099 1.00 10.00 C ATOM 254 O LEU A 16 1.715 -2.122 2.609 1.00 10.00 O ATOM 255 CB LEU A 16 -1.563 -1.528 3.243 1.00 10.00 C ATOM 256 CG LEU A 16 -1.084 -1.820 4.667 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.894 -0.505 5.425 1.00 10.00 C ATOM 258 CD2 LEU A 16 -2.125 -2.678 5.389 1.00 10.00 C ATOM 0 H LEU A 16 -2.035 -0.613 1.081 1.00 10.00 H new ATOM 0 HA LEU A 16 0.144 -0.208 2.922 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.371 -0.796 3.264 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.966 -2.435 2.792 1.00 10.00 H new ATOM 0 HG LEU A 16 -0.135 -2.355 4.627 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.553 -0.715 6.439 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.152 0.107 4.912 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -1.842 0.032 5.465 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.785 -2.886 6.403 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -3.074 -2.143 5.427 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.259 -3.617 4.851 1.00 10.00 H new ATOM 270 N SER A 17 0.238 -3.048 1.253 1.00 10.00 N ATOM 271 CA SER A 17 1.177 -4.152 0.890 1.00 10.00 C ATOM 272 C SER A 17 2.355 -3.575 0.099 1.00 10.00 C ATOM 273 O SER A 17 3.484 -4.005 0.246 1.00 10.00 O ATOM 274 CB SER A 17 0.360 -5.108 0.017 1.00 10.00 C ATOM 275 OG SER A 17 1.078 -6.324 -0.149 1.00 10.00 O ATOM 0 H SER A 17 -0.675 -3.090 0.799 1.00 10.00 H new ATOM 0 HA SER A 17 1.584 -4.661 1.764 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.607 -5.304 0.479 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.163 -4.653 -0.954 1.00 10.00 H new ATOM 0 HG SER A 17 0.556 -6.938 -0.706 1.00 10.00 H new ATOM 281 N ASP A 18 2.097 -2.592 -0.731 1.00 10.00 N ATOM 282 CA ASP A 18 3.193 -1.967 -1.527 1.00 10.00 C ATOM 283 C ASP A 18 4.092 -1.131 -0.614 1.00 10.00 C ATOM 284 O ASP A 18 5.295 -1.147 -0.754 1.00 10.00 O ATOM 285 CB ASP A 18 2.488 -1.071 -2.549 1.00 10.00 C ATOM 286 CG ASP A 18 3.530 -0.377 -3.430 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.021 0.668 -3.030 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.820 -0.903 -4.492 1.00 10.00 O ATOM 0 H ASP A 18 1.170 -2.197 -0.890 1.00 10.00 H new ATOM 0 HA ASP A 18 3.827 -2.711 -2.010 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.814 -1.666 -3.166 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.878 -0.328 -2.036 1.00 10.00 H new ATOM 293 N PHE A 19 3.516 -0.405 0.317 1.00 10.00 N ATOM 294 CA PHE A 19 4.337 0.437 1.247 1.00 10.00 C ATOM 295 C PHE A 19 5.478 -0.393 1.843 1.00 10.00 C ATOM 296 O PHE A 19 6.615 0.040 1.877 1.00 10.00 O ATOM 297 CB PHE A 19 3.371 0.885 2.349 1.00 10.00 C ATOM 298 CG PHE A 19 3.522 2.371 2.580 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.717 2.880 3.104 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.469 3.239 2.268 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.858 4.256 3.318 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.609 4.616 2.482 1.00 10.00 C ATOM 303 CZ PHE A 19 3.805 5.125 3.006 1.00 10.00 C ATOM 0 H PHE A 19 2.509 -0.360 0.473 1.00 10.00 H new ATOM 0 HA PHE A 19 4.790 1.286 0.736 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.345 0.653 2.064 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.576 0.340 3.271 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.530 2.210 3.343 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.548 2.847 1.862 1.00 10.00 H new ATOM 0 HE1 PHE A 19 5.779 4.648 3.724 1.00 10.00 H new ATOM 0 HE2 PHE A 19 1.796 5.285 2.243 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.915 6.187 3.169 1.00 10.00 H new ATOM 313 N LYS A 20 5.182 -1.587 2.296 1.00 10.00 N ATOM 314 CA LYS A 20 6.249 -2.462 2.877 1.00 10.00 C ATOM 315 C LYS A 20 7.325 -2.739 1.816 1.00 10.00 C ATOM 316 O LYS A 20 8.510 -2.629 2.077 1.00 10.00 O ATOM 317 CB LYS A 20 5.531 -3.757 3.275 1.00 10.00 C ATOM 318 CG LYS A 20 6.524 -4.720 3.936 1.00 10.00 C ATOM 319 CD LYS A 20 6.636 -6.000 3.099 1.00 10.00 C ATOM 320 CE LYS A 20 5.602 -7.024 3.583 1.00 10.00 C ATOM 321 NZ LYS A 20 5.323 -7.889 2.399 1.00 10.00 N ATOM 0 H LYS A 20 4.247 -1.994 2.289 1.00 10.00 H new ATOM 0 HA LYS A 20 6.749 -2.003 3.730 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.714 -3.534 3.962 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.089 -4.224 2.395 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.501 -4.246 4.025 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.194 -4.962 4.946 1.00 10.00 H new ATOM 0 HD2 LYS A 20 6.472 -5.773 2.046 1.00 10.00 H new ATOM 0 HD3 LYS A 20 7.640 -6.415 3.183 1.00 10.00 H new ATOM 0 HE2 LYS A 20 5.989 -7.610 4.416 1.00 10.00 H new ATOM 0 HE3 LYS A 20 4.695 -6.532 3.934 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 4.623 -8.614 2.656 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.949 -7.306 1.623 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 6.203 -8.351 2.091 1.00 10.00 H new ATOM 335 N THR A 21 6.917 -3.084 0.617 1.00 10.00 N ATOM 336 CA THR A 21 7.909 -3.357 -0.469 1.00 10.00 C ATOM 337 C THR A 21 8.558 -2.045 -0.926 1.00 10.00 C ATOM 338 O THR A 21 9.729 -2.007 -1.239 1.00 10.00 O ATOM 339 CB THR A 21 7.103 -3.993 -1.609 1.00 10.00 C ATOM 340 OG1 THR A 21 6.234 -4.988 -1.081 1.00 10.00 O ATOM 341 CG2 THR A 21 8.056 -4.636 -2.618 1.00 10.00 C ATOM 0 H THR A 21 5.939 -3.188 0.345 1.00 10.00 H new ATOM 0 HA THR A 21 8.714 -4.013 -0.137 1.00 10.00 H new ATOM 0 HB THR A 21 6.515 -3.222 -2.106 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.719 -5.392 -1.810 1.00 10.00 H new ATOM 0 HG21 THR A 21 7.480 -5.087 -3.426 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.721 -3.875 -3.027 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.647 -5.405 -2.121 1.00 10.00 H new ATOM 349 N TRP A 22 7.806 -0.970 -0.950 1.00 10.00 N ATOM 350 CA TRP A 22 8.376 0.349 -1.365 1.00 10.00 C ATOM 351 C TRP A 22 9.561 0.700 -0.464 1.00 10.00 C ATOM 352 O TRP A 22 10.618 1.077 -0.929 1.00 10.00 O ATOM 353 CB TRP A 22 7.240 1.355 -1.158 1.00 10.00 C ATOM 354 CG TRP A 22 7.542 2.617 -1.900 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.328 2.815 -3.221 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.108 3.858 -1.387 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.727 4.098 -3.551 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.215 4.781 -2.453 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.534 4.268 -0.110 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.725 6.064 -2.261 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.049 5.560 0.087 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.144 6.456 -0.987 1.00 10.00 C ATOM 0 H TRP A 22 6.818 -0.951 -0.699 1.00 10.00 H new ATOM 0 HA TRP A 22 8.734 0.344 -2.395 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.299 0.932 -1.509 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.118 1.567 -0.096 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.914 2.090 -3.906 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.668 4.492 -4.490 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.465 3.585 0.724 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.796 6.751 -3.092 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.373 5.865 1.071 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.541 7.448 -0.830 1.00 10.00 H new ATOM 373 N LEU A 23 9.381 0.564 0.826 1.00 10.00 N ATOM 374 CA LEU A 23 10.487 0.873 1.786 1.00 10.00 C ATOM 375 C LEU A 23 11.695 -0.036 1.517 1.00 10.00 C ATOM 376 O LEU A 23 12.827 0.406 1.555 1.00 10.00 O ATOM 377 CB LEU A 23 9.906 0.599 3.179 1.00 10.00 C ATOM 378 CG LEU A 23 9.640 1.927 3.895 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.269 2.467 3.484 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.664 1.704 5.409 1.00 10.00 C ATOM 0 H LEU A 23 8.512 0.251 1.258 1.00 10.00 H new ATOM 0 HA LEU A 23 10.835 1.901 1.690 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.981 0.029 3.093 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.600 -0.007 3.761 1.00 10.00 H new ATOM 0 HG LEU A 23 10.411 2.646 3.619 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.082 3.412 3.995 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.249 2.627 2.406 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.497 1.748 3.758 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.475 2.649 5.919 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.894 0.983 5.683 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.641 1.321 5.705 1.00 10.00 H new ATOM 392 N LYS A 24 11.464 -1.300 1.239 1.00 10.00 N ATOM 393 CA LYS A 24 12.604 -2.230 0.959 1.00 10.00 C ATOM 394 C LYS A 24 13.178 -1.955 -0.436 1.00 10.00 C ATOM 395 O LYS A 24 14.379 -1.961 -0.633 1.00 10.00 O ATOM 396 CB LYS A 24 12.005 -3.637 1.028 1.00 10.00 C ATOM 397 CG LYS A 24 13.112 -4.650 1.331 1.00 10.00 C ATOM 398 CD LYS A 24 13.119 -4.973 2.829 1.00 10.00 C ATOM 399 CE LYS A 24 13.014 -6.489 3.030 1.00 10.00 C ATOM 400 NZ LYS A 24 11.561 -6.803 2.893 1.00 10.00 N ATOM 0 H LYS A 24 10.538 -1.725 1.194 1.00 10.00 H new ATOM 0 HA LYS A 24 13.421 -2.105 1.670 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.237 -3.679 1.801 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.520 -3.884 0.083 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.953 -5.561 0.753 1.00 10.00 H new ATOM 0 HG3 LYS A 24 14.079 -4.247 1.031 1.00 10.00 H new ATOM 0 HD2 LYS A 24 14.034 -4.598 3.288 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.286 -4.472 3.323 1.00 10.00 H new ATOM 0 HE2 LYS A 24 13.605 -7.026 2.288 1.00 10.00 H new ATOM 0 HE3 LYS A 24 13.390 -6.783 4.010 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 11.413 -7.825 3.019 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 11.024 -6.284 3.617 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 11.232 -6.520 1.948 1.00 10.00 H new ATOM 414 N ALA A 25 12.326 -1.708 -1.403 1.00 10.00 N ATOM 415 CA ALA A 25 12.809 -1.421 -2.789 1.00 10.00 C ATOM 416 C ALA A 25 13.618 -0.119 -2.803 1.00 10.00 C ATOM 417 O ALA A 25 14.633 -0.020 -3.465 1.00 10.00 O ATOM 418 CB ALA A 25 11.541 -1.274 -3.634 1.00 10.00 C ATOM 0 H ALA A 25 11.312 -1.693 -1.290 1.00 10.00 H new ATOM 0 HA ALA A 25 13.460 -2.208 -3.171 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.815 -1.062 -4.667 1.00 10.00 H new ATOM 0 HB2 ALA A 25 10.968 -2.200 -3.594 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.936 -0.456 -3.243 1.00 10.00 H new ATOM 424 N LYS A 26 13.185 0.872 -2.060 1.00 10.00 N ATOM 425 CA LYS A 26 13.937 2.164 -2.013 1.00 10.00 C ATOM 426 C LYS A 26 14.941 2.148 -0.847 1.00 10.00 C ATOM 427 O LYS A 26 15.222 3.168 -0.246 1.00 10.00 O ATOM 428 CB LYS A 26 12.865 3.237 -1.794 1.00 10.00 C ATOM 429 CG LYS A 26 13.348 4.571 -2.370 1.00 10.00 C ATOM 430 CD LYS A 26 12.240 5.621 -2.228 1.00 10.00 C ATOM 431 CE LYS A 26 12.849 6.959 -1.791 1.00 10.00 C ATOM 432 NZ LYS A 26 12.709 6.988 -0.306 1.00 10.00 N ATOM 0 H LYS A 26 12.343 0.841 -1.485 1.00 10.00 H new ATOM 0 HA LYS A 26 14.512 2.346 -2.921 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.933 2.938 -2.274 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.655 3.344 -0.730 1.00 10.00 H new ATOM 0 HG2 LYS A 26 14.246 4.901 -1.847 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.617 4.450 -3.419 1.00 10.00 H new ATOM 0 HD2 LYS A 26 11.716 5.741 -3.176 1.00 10.00 H new ATOM 0 HD3 LYS A 26 11.503 5.290 -1.496 1.00 10.00 H new ATOM 0 HE2 LYS A 26 13.895 7.031 -2.089 1.00 10.00 H new ATOM 0 HE3 LYS A 26 12.328 7.798 -2.252 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 13.105 7.876 0.063 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 11.703 6.925 -0.051 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 13.222 6.183 0.107 1.00 10.00 H new