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 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 -2.049 -0.798 -0.705 1.00 10.00 N ATOM 236 CA VAL A 15 -0.890 0.099 -0.397 1.00 10.00 C ATOM 237 C VAL A 15 -0.210 -0.346 0.907 1.00 10.00 C ATOM 238 O VAL A 15 0.992 -0.243 1.048 1.00 10.00 O ATOM 239 CB VAL A 15 -1.489 1.505 -0.246 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.391 2.493 0.159 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.099 1.950 -1.579 1.00 10.00 C ATOM 0 HA VAL A 15 -0.130 0.071 -1.178 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.262 1.483 0.522 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.819 3.490 0.265 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.046 2.183 1.108 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.383 2.511 -0.608 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.524 2.948 -1.470 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.325 1.967 -2.346 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -2.884 1.252 -1.871 1.00 10.00 H new ATOM 251 N LEU A 16 -0.973 -0.847 1.855 1.00 10.00 N ATOM 252 CA LEU A 16 -0.368 -1.311 3.145 1.00 10.00 C ATOM 253 C LEU A 16 0.661 -2.413 2.868 1.00 10.00 C ATOM 254 O LEU A 16 1.782 -2.358 3.338 1.00 10.00 O ATOM 255 CB LEU A 16 -1.540 -1.855 3.971 1.00 10.00 C ATOM 256 CG LEU A 16 -1.037 -2.308 5.347 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.820 -1.584 6.445 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.238 -3.820 5.492 1.00 10.00 C ATOM 0 H LEU A 16 -1.985 -0.953 1.789 1.00 10.00 H new ATOM 0 HA LEU A 16 0.152 -0.511 3.672 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.303 -1.086 4.087 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -2.007 -2.691 3.451 1.00 10.00 H new ATOM 0 HG LEU A 16 0.023 -2.070 5.440 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.461 -1.908 7.422 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.678 -0.508 6.344 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.880 -1.820 6.352 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.881 -4.142 6.470 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.298 -4.057 5.397 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.679 -4.338 4.713 1.00 10.00 H new ATOM 270 N SER A 17 0.294 -3.404 2.090 1.00 10.00 N ATOM 271 CA SER A 17 1.257 -4.500 1.761 1.00 10.00 C ATOM 272 C SER A 17 2.330 -3.969 0.803 1.00 10.00 C ATOM 273 O SER A 17 3.489 -4.322 0.903 1.00 10.00 O ATOM 274 CB SER A 17 0.421 -5.591 1.089 1.00 10.00 C ATOM 275 OG SER A 17 0.937 -6.866 1.454 1.00 10.00 O ATOM 0 H SER A 17 -0.630 -3.500 1.670 1.00 10.00 H new ATOM 0 HA SER A 17 1.770 -4.883 2.643 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.622 -5.506 1.394 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.447 -5.471 0.006 1.00 10.00 H new ATOM 0 HG SER A 17 0.404 -7.569 1.027 1.00 10.00 H new ATOM 281 N ASP A 18 1.950 -3.108 -0.113 1.00 10.00 N ATOM 282 CA ASP A 18 2.943 -2.532 -1.071 1.00 10.00 C ATOM 283 C ASP A 18 3.961 -1.672 -0.313 1.00 10.00 C ATOM 284 O ASP A 18 5.125 -1.650 -0.653 1.00 10.00 O ATOM 285 CB ASP A 18 2.115 -1.676 -2.042 1.00 10.00 C ATOM 286 CG ASP A 18 3.004 -0.621 -2.710 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.718 -0.972 -3.634 1.00 10.00 O ATOM 288 OD2 ASP A 18 2.956 0.521 -2.283 1.00 10.00 O ATOM 0 H ASP A 18 0.992 -2.780 -0.237 1.00 10.00 H new ATOM 0 HA ASP A 18 3.508 -3.300 -1.599 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.660 -2.312 -2.801 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.301 -1.189 -1.505 1.00 10.00 H new ATOM 293 N PHE A 19 3.531 -0.971 0.712 1.00 10.00 N ATOM 294 CA PHE A 19 4.473 -0.114 1.501 1.00 10.00 C ATOM 295 C PHE A 19 5.706 -0.921 1.924 1.00 10.00 C ATOM 296 O PHE A 19 6.815 -0.419 1.921 1.00 10.00 O ATOM 297 CB PHE A 19 3.679 0.329 2.734 1.00 10.00 C ATOM 298 CG PHE A 19 3.702 1.836 2.838 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.008 2.615 1.902 1.00 10.00 C ATOM 300 CD2 PHE A 19 4.419 2.456 3.868 1.00 10.00 C ATOM 301 CE1 PHE A 19 3.031 4.011 1.998 1.00 10.00 C ATOM 302 CE2 PHE A 19 4.442 3.852 3.964 1.00 10.00 C ATOM 303 CZ PHE A 19 3.748 4.630 3.029 1.00 10.00 C ATOM 0 H PHE A 19 2.564 -0.957 1.036 1.00 10.00 H new ATOM 0 HA PHE A 19 4.833 0.735 0.920 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.650 -0.025 2.663 1.00 10.00 H new ATOM 0 HB3 PHE A 19 4.107 -0.114 3.633 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.455 2.138 1.106 1.00 10.00 H new ATOM 0 HD2 PHE A 19 4.955 1.857 4.589 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.496 4.611 1.277 1.00 10.00 H new ATOM 0 HE2 PHE A 19 4.995 4.329 4.759 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.766 5.707 3.103 1.00 10.00 H new ATOM 313 N LYS A 20 5.521 -2.172 2.275 1.00 10.00 N ATOM 314 CA LYS A 20 6.685 -3.021 2.684 1.00 10.00 C ATOM 315 C LYS A 20 7.682 -3.153 1.522 1.00 10.00 C ATOM 316 O LYS A 20 8.882 -3.181 1.727 1.00 10.00 O ATOM 317 CB LYS A 20 6.084 -4.386 3.037 1.00 10.00 C ATOM 318 CG LYS A 20 7.190 -5.326 3.532 1.00 10.00 C ATOM 319 CD LYS A 20 6.758 -5.981 4.846 1.00 10.00 C ATOM 320 CE LYS A 20 7.946 -6.729 5.460 1.00 10.00 C ATOM 321 NZ LYS A 20 7.416 -7.340 6.714 1.00 10.00 N ATOM 0 H LYS A 20 4.615 -2.641 2.296 1.00 10.00 H new ATOM 0 HA LYS A 20 7.232 -2.591 3.523 1.00 10.00 H new ATOM 0 HB2 LYS A 20 5.321 -4.270 3.807 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.593 -4.815 2.163 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.393 -6.091 2.783 1.00 10.00 H new ATOM 0 HG3 LYS A 20 8.116 -4.769 3.679 1.00 10.00 H new ATOM 0 HD2 LYS A 20 6.394 -5.223 5.540 1.00 10.00 H new ATOM 0 HD3 LYS A 20 5.934 -6.671 4.667 1.00 10.00 H new ATOM 0 HE2 LYS A 20 8.325 -7.492 4.780 1.00 10.00 H new ATOM 0 HE3 LYS A 20 8.772 -6.050 5.671 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 8.174 -7.869 7.190 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 7.068 -6.590 7.345 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 6.635 -7.987 6.482 1.00 10.00 H new ATOM 335 N THR A 21 7.195 -3.225 0.307 1.00 10.00 N ATOM 336 CA THR A 21 8.116 -3.345 -0.867 1.00 10.00 C ATOM 337 C THR A 21 8.474 -1.952 -1.396 1.00 10.00 C ATOM 338 O THR A 21 9.614 -1.686 -1.721 1.00 10.00 O ATOM 339 CB THR A 21 7.339 -4.135 -1.931 1.00 10.00 C ATOM 340 OG1 THR A 21 6.524 -5.120 -1.304 1.00 10.00 O ATOM 341 CG2 THR A 21 8.325 -4.820 -2.880 1.00 10.00 C ATOM 0 H THR A 21 6.201 -3.206 0.077 1.00 10.00 H new ATOM 0 HA THR A 21 9.048 -3.844 -0.601 1.00 10.00 H new ATOM 0 HB THR A 21 6.705 -3.449 -2.494 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.030 -5.619 -1.987 1.00 10.00 H new ATOM 0 HG21 THR A 21 7.774 -5.381 -3.635 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.944 -4.067 -3.367 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.961 -5.501 -2.314 1.00 10.00 H new ATOM 349 N TRP A 22 7.508 -1.066 -1.476 1.00 10.00 N ATOM 350 CA TRP A 22 7.781 0.319 -1.976 1.00 10.00 C ATOM 351 C TRP A 22 8.897 0.968 -1.153 1.00 10.00 C ATOM 352 O TRP A 22 9.816 1.551 -1.693 1.00 10.00 O ATOM 353 CB TRP A 22 6.467 1.080 -1.776 1.00 10.00 C ATOM 354 CG TRP A 22 6.309 2.107 -2.853 1.00 10.00 C ATOM 355 CD1 TRP A 22 5.696 1.900 -4.042 1.00 10.00 C ATOM 356 CD2 TRP A 22 6.756 3.493 -2.858 1.00 10.00 C ATOM 357 NE1 TRP A 22 5.739 3.072 -4.776 1.00 10.00 N ATOM 358 CE2 TRP A 22 6.383 4.083 -4.089 1.00 10.00 C ATOM 359 CE3 TRP A 22 7.443 4.289 -1.924 1.00 10.00 C ATOM 360 CZ2 TRP A 22 6.679 5.414 -4.383 1.00 10.00 C ATOM 361 CZ3 TRP A 22 7.744 5.630 -2.216 1.00 10.00 C ATOM 362 CH2 TRP A 22 7.362 6.191 -3.443 1.00 10.00 C ATOM 0 H TRP A 22 6.538 -1.245 -1.215 1.00 10.00 H new ATOM 0 HA TRP A 22 8.104 0.323 -3.017 1.00 10.00 H new ATOM 0 HB2 TRP A 22 5.627 0.386 -1.796 1.00 10.00 H new ATOM 0 HB3 TRP A 22 6.459 1.561 -0.798 1.00 10.00 H new ATOM 0 HD1 TRP A 22 5.247 0.972 -4.365 1.00 10.00 H new ATOM 0 HE1 TRP A 22 5.344 3.177 -5.710 1.00 10.00 H new ATOM 0 HE3 TRP A 22 7.741 3.867 -0.976 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 6.383 5.841 -5.330 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 8.272 6.232 -1.492 1.00 10.00 H new ATOM 0 HH2 TRP A 22 7.595 7.223 -3.662 1.00 10.00 H new ATOM 373 N LEU A 23 8.817 0.868 0.152 1.00 10.00 N ATOM 374 CA LEU A 23 9.872 1.478 1.023 1.00 10.00 C ATOM 375 C LEU A 23 11.216 0.768 0.809 1.00 10.00 C ATOM 376 O LEU A 23 12.253 1.402 0.749 1.00 10.00 O ATOM 377 CB LEU A 23 9.378 1.279 2.464 1.00 10.00 C ATOM 378 CG LEU A 23 8.606 2.519 2.939 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.530 3.739 2.933 1.00 10.00 C ATOM 380 CD2 LEU A 23 7.413 2.780 2.009 1.00 10.00 C ATOM 0 H LEU A 23 8.067 0.391 0.652 1.00 10.00 H new ATOM 0 HA LEU A 23 10.031 2.532 0.794 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.736 0.400 2.517 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.226 1.095 3.124 1.00 10.00 H new ATOM 0 HG LEU A 23 8.243 2.343 3.952 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.977 4.616 3.271 1.00 10.00 H new ATOM 0 HD12 LEU A 23 10.372 3.561 3.602 1.00 10.00 H new ATOM 0 HD13 LEU A 23 9.900 3.910 1.922 1.00 10.00 H new ATOM 0 HD21 LEU A 23 6.870 3.661 2.352 1.00 10.00 H new ATOM 0 HD22 LEU A 23 7.773 2.948 0.994 1.00 10.00 H new ATOM 0 HD23 LEU A 23 6.748 1.917 2.020 1.00 10.00 H new ATOM 392 N LYS A 24 11.205 -0.539 0.680 1.00 10.00 N ATOM 393 CA LYS A 24 12.485 -1.286 0.458 1.00 10.00 C ATOM 394 C LYS A 24 13.027 -0.990 -0.948 1.00 10.00 C ATOM 395 O LYS A 24 14.219 -0.844 -1.143 1.00 10.00 O ATOM 396 CB LYS A 24 12.112 -2.765 0.594 1.00 10.00 C ATOM 397 CG LYS A 24 13.380 -3.603 0.789 1.00 10.00 C ATOM 398 CD LYS A 24 13.014 -4.957 1.406 1.00 10.00 C ATOM 399 CE LYS A 24 12.255 -5.808 0.378 1.00 10.00 C ATOM 400 NZ LYS A 24 10.871 -5.936 0.919 1.00 10.00 N ATOM 0 H LYS A 24 10.367 -1.119 0.719 1.00 10.00 H new ATOM 0 HA LYS A 24 13.262 -0.999 1.166 1.00 10.00 H new ATOM 0 HB2 LYS A 24 11.439 -2.904 1.440 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.578 -3.098 -0.296 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.880 -3.752 -0.168 1.00 10.00 H new ATOM 0 HG3 LYS A 24 14.081 -3.075 1.436 1.00 10.00 H new ATOM 0 HD2 LYS A 24 13.917 -5.477 1.727 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.399 -4.808 2.294 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.252 -5.331 -0.602 1.00 10.00 H new ATOM 0 HE3 LYS A 24 12.721 -6.785 0.255 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 10.295 -6.506 0.267 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 10.903 -6.400 1.849 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 10.448 -4.991 1.018 1.00 10.00 H new ATOM 414 N ALA A 25 12.153 -0.895 -1.923 1.00 10.00 N ATOM 415 CA ALA A 25 12.600 -0.601 -3.321 1.00 10.00 C ATOM 416 C ALA A 25 13.258 0.785 -3.406 1.00 10.00 C ATOM 417 O ALA A 25 14.027 1.055 -4.307 1.00 10.00 O ATOM 418 CB ALA A 25 11.321 -0.634 -4.162 1.00 10.00 C ATOM 0 H ALA A 25 11.146 -1.009 -1.809 1.00 10.00 H new ATOM 0 HA ALA A 25 13.342 -1.320 -3.667 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.565 -0.427 -5.204 1.00 10.00 H new ATOM 0 HB2 ALA A 25 10.861 -1.619 -4.086 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.625 0.121 -3.796 1.00 10.00 H new ATOM 424 N LYS A 26 12.962 1.664 -2.476 1.00 10.00 N ATOM 425 CA LYS A 26 13.571 3.031 -2.502 1.00 10.00 C ATOM 426 C LYS A 26 14.777 3.108 -1.554 1.00 10.00 C ATOM 427 O LYS A 26 15.660 3.925 -1.734 1.00 10.00 O ATOM 428 CB LYS A 26 12.459 3.970 -2.027 1.00 10.00 C ATOM 429 CG LYS A 26 11.686 4.505 -3.235 1.00 10.00 C ATOM 430 CD LYS A 26 11.185 5.921 -2.936 1.00 10.00 C ATOM 431 CE LYS A 26 10.818 6.624 -4.246 1.00 10.00 C ATOM 432 NZ LYS A 26 10.872 8.082 -3.937 1.00 10.00 N ATOM 0 H LYS A 26 12.324 1.492 -1.699 1.00 10.00 H new ATOM 0 HA LYS A 26 13.937 3.294 -3.495 1.00 10.00 H new ATOM 0 HB2 LYS A 26 11.783 3.439 -1.356 1.00 10.00 H new ATOM 0 HB3 LYS A 26 12.886 4.798 -1.460 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.328 4.514 -4.116 1.00 10.00 H new ATOM 0 HG3 LYS A 26 10.844 3.850 -3.460 1.00 10.00 H new ATOM 0 HD2 LYS A 26 10.317 5.879 -2.279 1.00 10.00 H new ATOM 0 HD3 LYS A 26 11.955 6.487 -2.411 1.00 10.00 H new ATOM 0 HE2 LYS A 26 11.517 6.364 -5.041 1.00 10.00 H new ATOM 0 HE3 LYS A 26 9.825 6.330 -4.586 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 10.631 8.627 -4.790 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 10.192 8.302 -3.182 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 11.831 8.335 -3.624 1.00 10.00 H new