USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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= 0.025 USER MOD Single : A 20 LYS NZ :NH3+ 155:sc=-0.00757 (180deg=-0.186) 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 -2.193 0.435 -1.288 1.00 10.00 N ATOM 236 CA VAL A 15 -1.132 1.435 -0.948 1.00 10.00 C ATOM 237 C VAL A 15 -0.283 0.913 0.222 1.00 10.00 C ATOM 238 O VAL A 15 0.917 1.109 0.265 1.00 10.00 O ATOM 239 CB VAL A 15 -1.893 2.708 -0.545 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.902 3.786 -0.096 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.696 3.230 -1.743 1.00 10.00 C ATOM 0 HA VAL A 15 -0.452 1.622 -1.779 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.570 2.472 0.276 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.447 4.686 0.188 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.331 3.422 0.758 1.00 10.00 H new ATOM 0 HG13 VAL A 15 -0.221 4.018 -0.915 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -3.235 4.133 -1.454 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -2.017 3.460 -2.564 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.408 2.469 -2.063 1.00 10.00 H new ATOM 251 N LEU A 16 -0.906 0.247 1.169 1.00 10.00 N ATOM 252 CA LEU A 16 -0.149 -0.297 2.341 1.00 10.00 C ATOM 253 C LEU A 16 0.829 -1.389 1.887 1.00 10.00 C ATOM 254 O LEU A 16 1.986 -1.387 2.266 1.00 10.00 O ATOM 255 CB LEU A 16 -1.216 -0.882 3.274 1.00 10.00 C ATOM 256 CG LEU A 16 -0.659 -0.975 4.699 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.577 -0.217 5.660 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.582 -2.445 5.123 1.00 10.00 C ATOM 0 H LEU A 16 -1.908 0.057 1.179 1.00 10.00 H new ATOM 0 HA LEU A 16 0.445 0.471 2.836 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.107 -0.255 3.262 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.516 -1.870 2.925 1.00 10.00 H new ATOM 0 HG LEU A 16 0.338 -0.535 4.726 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.179 -0.284 6.673 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.632 0.830 5.361 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.575 -0.655 5.632 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.186 -2.511 6.136 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.579 -2.885 5.094 1.00 10.00 H new ATOM 0 HD23 LEU A 16 0.074 -2.986 4.441 1.00 10.00 H new ATOM 270 N SER A 17 0.377 -2.318 1.075 1.00 10.00 N ATOM 271 CA SER A 17 1.288 -3.405 0.592 1.00 10.00 C ATOM 272 C SER A 17 2.429 -2.806 -0.240 1.00 10.00 C ATOM 273 O SER A 17 3.553 -3.266 -0.185 1.00 10.00 O ATOM 274 CB SER A 17 0.418 -4.331 -0.269 1.00 10.00 C ATOM 275 OG SER A 17 -0.382 -3.557 -1.153 1.00 10.00 O ATOM 0 H SER A 17 -0.581 -2.370 0.727 1.00 10.00 H new ATOM 0 HA SER A 17 1.745 -3.948 1.419 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.050 -5.013 -0.838 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.218 -4.944 0.369 1.00 10.00 H new ATOM 0 HG SER A 17 -0.934 -4.153 -1.701 1.00 10.00 H new ATOM 281 N ASP A 18 2.149 -1.771 -0.997 1.00 10.00 N ATOM 282 CA ASP A 18 3.220 -1.128 -1.819 1.00 10.00 C ATOM 283 C ASP A 18 4.265 -0.494 -0.896 1.00 10.00 C ATOM 284 O ASP A 18 5.453 -0.652 -1.098 1.00 10.00 O ATOM 285 CB ASP A 18 2.502 -0.056 -2.647 1.00 10.00 C ATOM 286 CG ASP A 18 3.380 0.360 -3.828 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.271 1.168 -3.625 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.141 -0.131 -4.919 1.00 10.00 O ATOM 0 H ASP A 18 1.226 -1.345 -1.080 1.00 10.00 H new ATOM 0 HA ASP A 18 3.743 -1.840 -2.457 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.548 -0.441 -3.009 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.280 0.810 -2.024 1.00 10.00 H new ATOM 293 N PHE A 19 3.826 0.203 0.126 1.00 10.00 N ATOM 294 CA PHE A 19 4.788 0.833 1.085 1.00 10.00 C ATOM 295 C PHE A 19 5.696 -0.244 1.690 1.00 10.00 C ATOM 296 O PHE A 19 6.878 -0.033 1.892 1.00 10.00 O ATOM 297 CB PHE A 19 3.918 1.470 2.172 1.00 10.00 C ATOM 298 CG PHE A 19 4.302 2.920 2.346 1.00 10.00 C ATOM 299 CD1 PHE A 19 5.560 3.254 2.863 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.401 3.931 1.989 1.00 10.00 C ATOM 301 CE1 PHE A 19 5.917 4.598 3.023 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.759 5.275 2.149 1.00 10.00 C ATOM 303 CZ PHE A 19 5.016 5.609 2.667 1.00 10.00 C ATOM 0 H PHE A 19 2.841 0.363 0.337 1.00 10.00 H new ATOM 0 HA PHE A 19 5.431 1.569 0.602 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.865 1.393 1.901 1.00 10.00 H new ATOM 0 HB3 PHE A 19 4.045 0.935 3.113 1.00 10.00 H new ATOM 0 HD1 PHE A 19 6.255 2.474 3.138 1.00 10.00 H new ATOM 0 HD2 PHE A 19 2.431 3.674 1.591 1.00 10.00 H new ATOM 0 HE1 PHE A 19 6.887 4.855 3.421 1.00 10.00 H new ATOM 0 HE2 PHE A 19 3.065 6.055 1.873 1.00 10.00 H new ATOM 0 HZ PHE A 19 5.291 6.646 2.792 1.00 10.00 H new ATOM 313 N LYS A 20 5.146 -1.403 1.966 1.00 10.00 N ATOM 314 CA LYS A 20 5.965 -2.512 2.543 1.00 10.00 C ATOM 315 C LYS A 20 7.067 -2.911 1.553 1.00 10.00 C ATOM 316 O LYS A 20 8.201 -3.130 1.934 1.00 10.00 O ATOM 317 CB LYS A 20 4.989 -3.673 2.753 1.00 10.00 C ATOM 318 CG LYS A 20 4.232 -3.477 4.070 1.00 10.00 C ATOM 319 CD LYS A 20 4.611 -4.592 5.052 1.00 10.00 C ATOM 320 CE LYS A 20 3.349 -5.332 5.512 1.00 10.00 C ATOM 321 NZ LYS A 20 2.888 -6.113 4.324 1.00 10.00 N ATOM 0 H LYS A 20 4.162 -1.627 1.815 1.00 10.00 H new ATOM 0 HA LYS A 20 6.452 -2.224 3.475 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.286 -3.725 1.922 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.531 -4.618 2.771 1.00 10.00 H new ATOM 0 HG2 LYS A 20 4.473 -2.504 4.498 1.00 10.00 H new ATOM 0 HG3 LYS A 20 3.157 -3.488 3.889 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.299 -5.290 4.575 1.00 10.00 H new ATOM 0 HD3 LYS A 20 5.130 -4.170 5.913 1.00 10.00 H new ATOM 0 HE2 LYS A 20 3.565 -5.990 6.354 1.00 10.00 H new ATOM 0 HE3 LYS A 20 2.582 -4.632 5.843 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 2.331 -6.931 4.642 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 2.299 -5.507 3.718 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 3.713 -6.445 3.785 1.00 10.00 H new ATOM 335 N THR A 21 6.742 -2.993 0.284 1.00 10.00 N ATOM 336 CA THR A 21 7.775 -3.363 -0.733 1.00 10.00 C ATOM 337 C THR A 21 8.675 -2.156 -1.025 1.00 10.00 C ATOM 338 O THR A 21 9.853 -2.305 -1.285 1.00 10.00 O ATOM 339 CB THR A 21 6.991 -3.776 -1.983 1.00 10.00 C ATOM 340 OG1 THR A 21 5.973 -4.697 -1.616 1.00 10.00 O ATOM 341 CG2 THR A 21 7.937 -4.434 -2.988 1.00 10.00 C ATOM 0 H THR A 21 5.809 -2.820 -0.089 1.00 10.00 H new ATOM 0 HA THR A 21 8.423 -4.169 -0.389 1.00 10.00 H new ATOM 0 HB THR A 21 6.540 -2.894 -2.437 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.469 -4.962 -2.413 1.00 10.00 H new ATOM 0 HG21 THR A 21 7.377 -4.727 -3.876 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.719 -3.728 -3.268 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.390 -5.317 -2.537 1.00 10.00 H new ATOM 349 N TRP A 22 8.129 -0.961 -0.968 1.00 10.00 N ATOM 350 CA TRP A 22 8.951 0.265 -1.223 1.00 10.00 C ATOM 351 C TRP A 22 10.158 0.276 -0.280 1.00 10.00 C ATOM 352 O TRP A 22 11.286 0.452 -0.700 1.00 10.00 O ATOM 353 CB TRP A 22 8.020 1.439 -0.905 1.00 10.00 C ATOM 354 CG TRP A 22 8.459 2.653 -1.659 1.00 10.00 C ATOM 355 CD1 TRP A 22 8.113 2.947 -2.934 1.00 10.00 C ATOM 356 CD2 TRP A 22 9.316 3.740 -1.206 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.703 4.146 -3.292 1.00 10.00 N ATOM 358 CE2 TRP A 22 9.455 4.674 -2.261 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.980 4.004 0.006 1.00 10.00 C ATOM 360 CZ2 TRP A 22 10.225 5.828 -2.117 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.756 5.164 0.153 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.878 6.075 -0.907 1.00 10.00 C ATOM 0 H TRP A 22 7.147 -0.784 -0.755 1.00 10.00 H new ATOM 0 HA TRP A 22 9.330 0.311 -2.244 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.995 1.185 -1.173 1.00 10.00 H new ATOM 0 HB3 TRP A 22 8.029 1.642 0.166 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.480 2.344 -3.568 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.596 4.586 -4.206 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.892 3.310 0.828 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 10.316 6.526 -2.936 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 11.262 5.357 1.087 1.00 10.00 H new ATOM 0 HH2 TRP A 22 11.476 6.966 -0.788 1.00 10.00 H new ATOM 373 N LEU A 23 9.917 0.071 0.991 1.00 10.00 N ATOM 374 CA LEU A 23 11.036 0.047 1.983 1.00 10.00 C ATOM 375 C LEU A 23 11.951 -1.157 1.714 1.00 10.00 C ATOM 376 O LEU A 23 13.160 -1.062 1.819 1.00 10.00 O ATOM 377 CB LEU A 23 10.360 -0.082 3.353 1.00 10.00 C ATOM 378 CG LEU A 23 10.212 1.306 3.988 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.999 2.020 3.389 1.00 10.00 C ATOM 380 CD2 LEU A 23 10.015 1.156 5.499 1.00 10.00 C ATOM 0 H LEU A 23 8.989 -0.081 1.386 1.00 10.00 H new ATOM 0 HA LEU A 23 11.658 0.940 1.925 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.381 -0.549 3.244 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.951 -0.728 4.002 1.00 10.00 H new ATOM 0 HG LEU A 23 11.111 1.890 3.791 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.897 3.006 3.842 1.00 10.00 H new ATOM 0 HD12 LEU A 23 9.135 2.128 2.313 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.100 1.436 3.584 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.910 2.142 5.952 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.117 0.570 5.692 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.878 0.649 5.930 1.00 10.00 H new ATOM 392 N LYS A 24 11.379 -2.287 1.354 1.00 10.00 N ATOM 393 CA LYS A 24 12.211 -3.499 1.061 1.00 10.00 C ATOM 394 C LYS A 24 13.119 -3.228 -0.144 1.00 10.00 C ATOM 395 O LYS A 24 14.282 -3.586 -0.147 1.00 10.00 O ATOM 396 CB LYS A 24 11.209 -4.613 0.739 1.00 10.00 C ATOM 397 CG LYS A 24 10.737 -5.274 2.037 1.00 10.00 C ATOM 398 CD LYS A 24 9.862 -6.486 1.705 1.00 10.00 C ATOM 399 CE LYS A 24 8.577 -6.439 2.539 1.00 10.00 C ATOM 400 NZ LYS A 24 7.687 -7.476 1.945 1.00 10.00 N ATOM 0 H LYS A 24 10.373 -2.420 1.251 1.00 10.00 H new ATOM 0 HA LYS A 24 12.855 -3.769 1.898 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.356 -4.203 0.197 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.672 -5.355 0.089 1.00 10.00 H new ATOM 0 HG2 LYS A 24 11.596 -5.584 2.632 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.174 -4.559 2.638 1.00 10.00 H new ATOM 0 HD2 LYS A 24 9.618 -6.490 0.643 1.00 10.00 H new ATOM 0 HD3 LYS A 24 10.407 -7.407 1.910 1.00 10.00 H new ATOM 0 HE2 LYS A 24 8.781 -6.650 3.589 1.00 10.00 H new ATOM 0 HE3 LYS A 24 8.115 -5.452 2.496 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 6.787 -7.501 2.466 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 7.504 -7.246 0.947 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 8.148 -8.406 2.007 1.00 10.00 H new ATOM 414 N ALA A 25 12.594 -2.588 -1.162 1.00 10.00 N ATOM 415 CA ALA A 25 13.421 -2.274 -2.370 1.00 10.00 C ATOM 416 C ALA A 25 14.605 -1.380 -1.978 1.00 10.00 C ATOM 417 O ALA A 25 15.696 -1.522 -2.497 1.00 10.00 O ATOM 418 CB ALA A 25 12.477 -1.533 -3.321 1.00 10.00 C ATOM 0 H ALA A 25 11.626 -2.269 -1.208 1.00 10.00 H new ATOM 0 HA ALA A 25 13.836 -3.170 -2.831 1.00 10.00 H new ATOM 0 HB1 ALA A 25 13.013 -1.269 -4.233 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.633 -2.176 -3.570 1.00 10.00 H new ATOM 0 HB3 ALA A 25 12.113 -0.626 -2.838 1.00 10.00 H new ATOM 424 N LYS A 26 14.396 -0.466 -1.059 1.00 10.00 N ATOM 425 CA LYS A 26 15.507 0.435 -0.620 1.00 10.00 C ATOM 426 C LYS A 26 16.575 -0.369 0.135 1.00 10.00 C ATOM 427 O LYS A 26 17.759 -0.143 -0.028 1.00 10.00 O ATOM 428 CB LYS A 26 14.851 1.461 0.311 1.00 10.00 C ATOM 429 CG LYS A 26 14.058 2.476 -0.516 1.00 10.00 C ATOM 430 CD LYS A 26 14.840 3.790 -0.610 1.00 10.00 C ATOM 431 CE LYS A 26 15.662 3.807 -1.904 1.00 10.00 C ATOM 432 NZ LYS A 26 16.840 4.674 -1.607 1.00 10.00 N ATOM 0 H LYS A 26 13.502 -0.306 -0.594 1.00 10.00 H new ATOM 0 HA LYS A 26 16.004 0.913 -1.464 1.00 10.00 H new ATOM 0 HB2 LYS A 26 14.190 0.956 1.016 1.00 10.00 H new ATOM 0 HB3 LYS A 26 15.613 1.973 0.899 1.00 10.00 H new ATOM 0 HG2 LYS A 26 13.872 2.080 -1.514 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.085 2.653 -0.057 1.00 10.00 H new ATOM 0 HD2 LYS A 26 14.153 4.636 -0.592 1.00 10.00 H new ATOM 0 HD3 LYS A 26 15.498 3.896 0.252 1.00 10.00 H new ATOM 0 HE2 LYS A 26 15.974 2.801 -2.186 1.00 10.00 H new ATOM 0 HE3 LYS A 26 15.080 4.205 -2.735 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 17.449 4.733 -2.448 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 16.513 5.627 -1.349 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 17.380 4.267 -0.817 1.00 10.00 H new