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 -2.143 -0.062 -0.579 1.00 10.00 N ATOM 236 CA VAL A 15 -1.086 0.914 -0.161 1.00 10.00 C ATOM 237 C VAL A 15 -0.327 0.379 1.064 1.00 10.00 C ATOM 238 O VAL A 15 0.868 0.560 1.186 1.00 10.00 O ATOM 239 CB VAL A 15 -1.843 2.205 0.190 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.885 3.215 0.832 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.434 2.817 -1.084 1.00 10.00 C ATOM 0 HA VAL A 15 -0.347 1.082 -0.944 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.643 1.966 0.891 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.429 4.127 1.078 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.462 2.788 1.742 1.00 10.00 H new ATOM 0 HG13 VAL A 15 -0.081 3.449 0.134 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.970 3.732 -0.833 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.630 3.047 -1.784 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.122 2.107 -1.543 1.00 10.00 H new ATOM 251 N LEU A 16 -1.015 -0.282 1.964 1.00 10.00 N ATOM 252 CA LEU A 16 -0.338 -0.835 3.179 1.00 10.00 C ATOM 253 C LEU A 16 0.653 -1.939 2.781 1.00 10.00 C ATOM 254 O LEU A 16 1.790 -1.945 3.214 1.00 10.00 O ATOM 255 CB LEU A 16 -1.470 -1.404 4.043 1.00 10.00 C ATOM 256 CG LEU A 16 -0.910 -1.859 5.396 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.892 -1.486 6.508 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.711 -3.378 5.381 1.00 10.00 C ATOM 0 H LEU A 16 -2.017 -0.462 1.909 1.00 10.00 H new ATOM 0 HA LEU A 16 0.236 -0.077 3.713 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.241 -0.648 4.193 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.942 -2.244 3.533 1.00 10.00 H new ATOM 0 HG LEU A 16 0.046 -1.368 5.576 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.493 -1.810 7.469 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -2.035 -0.405 6.520 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.849 -1.977 6.328 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.313 -3.702 6.342 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.667 -3.868 5.200 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.011 -3.645 4.590 1.00 10.00 H new ATOM 270 N SER A 17 0.232 -2.870 1.956 1.00 10.00 N ATOM 271 CA SER A 17 1.154 -3.969 1.526 1.00 10.00 C ATOM 272 C SER A 17 2.271 -3.403 0.640 1.00 10.00 C ATOM 273 O SER A 17 3.422 -3.783 0.760 1.00 10.00 O ATOM 274 CB SER A 17 0.283 -4.948 0.735 1.00 10.00 C ATOM 275 OG SER A 17 0.798 -6.266 0.893 1.00 10.00 O ATOM 0 H SER A 17 -0.708 -2.916 1.563 1.00 10.00 H new ATOM 0 HA SER A 17 1.634 -4.456 2.375 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.748 -4.903 1.087 1.00 10.00 H new ATOM 0 HB3 SER A 17 0.272 -4.673 -0.320 1.00 10.00 H new ATOM 0 HG SER A 17 0.242 -6.897 0.389 1.00 10.00 H new ATOM 281 N ASP A 18 1.938 -2.489 -0.240 1.00 10.00 N ATOM 282 CA ASP A 18 2.977 -1.886 -1.128 1.00 10.00 C ATOM 283 C ASP A 18 3.939 -1.026 -0.305 1.00 10.00 C ATOM 284 O ASP A 18 5.114 -0.975 -0.590 1.00 10.00 O ATOM 285 CB ASP A 18 2.205 -1.020 -2.129 1.00 10.00 C ATOM 286 CG ASP A 18 3.176 -0.419 -3.149 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.691 0.657 -2.888 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.385 -1.043 -4.177 1.00 10.00 O ATOM 0 H ASP A 18 0.991 -2.136 -0.380 1.00 10.00 H new ATOM 0 HA ASP A 18 3.576 -2.645 -1.631 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.452 -1.621 -2.639 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.676 -0.225 -1.604 1.00 10.00 H new ATOM 293 N PHE A 19 3.448 -0.353 0.714 1.00 10.00 N ATOM 294 CA PHE A 19 4.342 0.507 1.559 1.00 10.00 C ATOM 295 C PHE A 19 5.597 -0.272 1.973 1.00 10.00 C ATOM 296 O PHE A 19 6.707 0.209 1.838 1.00 10.00 O ATOM 297 CB PHE A 19 3.511 0.866 2.795 1.00 10.00 C ATOM 298 CG PHE A 19 3.590 2.354 3.044 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.773 2.917 3.539 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.484 3.169 2.779 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.848 4.295 3.770 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.559 4.548 3.011 1.00 10.00 C ATOM 303 CZ PHE A 19 3.741 5.111 3.506 1.00 10.00 C ATOM 0 H PHE A 19 2.468 -0.363 0.996 1.00 10.00 H new ATOM 0 HA PHE A 19 4.677 1.394 1.021 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.473 0.566 2.648 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.880 0.322 3.664 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.627 2.288 3.742 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.573 2.735 2.396 1.00 10.00 H new ATOM 0 HE1 PHE A 19 5.760 4.729 4.152 1.00 10.00 H new ATOM 0 HE2 PHE A 19 1.705 5.177 2.808 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.799 6.175 3.684 1.00 10.00 H new ATOM 313 N LYS A 20 5.423 -1.473 2.469 1.00 10.00 N ATOM 314 CA LYS A 20 6.600 -2.295 2.889 1.00 10.00 C ATOM 315 C LYS A 20 7.488 -2.614 1.678 1.00 10.00 C ATOM 316 O LYS A 20 8.699 -2.505 1.743 1.00 10.00 O ATOM 317 CB LYS A 20 6.003 -3.581 3.470 1.00 10.00 C ATOM 318 CG LYS A 20 7.106 -4.405 4.138 1.00 10.00 C ATOM 319 CD LYS A 20 6.501 -5.670 4.752 1.00 10.00 C ATOM 320 CE LYS A 20 5.944 -5.349 6.142 1.00 10.00 C ATOM 321 NZ LYS A 20 5.046 -6.492 6.478 1.00 10.00 N ATOM 0 H LYS A 20 4.516 -1.920 2.601 1.00 10.00 H new ATOM 0 HA LYS A 20 7.227 -1.774 3.613 1.00 10.00 H new ATOM 0 HB2 LYS A 20 5.227 -3.338 4.196 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.529 -4.163 2.680 1.00 10.00 H new ATOM 0 HG2 LYS A 20 7.868 -4.672 3.406 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.599 -3.814 4.910 1.00 10.00 H new ATOM 0 HD2 LYS A 20 5.708 -6.054 4.111 1.00 10.00 H new ATOM 0 HD3 LYS A 20 7.259 -6.450 4.824 1.00 10.00 H new ATOM 0 HE2 LYS A 20 6.746 -5.250 6.874 1.00 10.00 H new ATOM 0 HE3 LYS A 20 5.397 -4.406 6.139 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 4.628 -6.340 7.418 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.288 -6.558 5.769 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 5.595 -7.375 6.481 1.00 10.00 H new ATOM 335 N THR A 21 6.895 -3.005 0.575 1.00 10.00 N ATOM 336 CA THR A 21 7.700 -3.330 -0.645 1.00 10.00 C ATOM 337 C THR A 21 8.302 -2.053 -1.243 1.00 10.00 C ATOM 338 O THR A 21 9.423 -2.056 -1.711 1.00 10.00 O ATOM 339 CB THR A 21 6.709 -3.976 -1.623 1.00 10.00 C ATOM 340 OG1 THR A 21 5.941 -4.960 -0.940 1.00 10.00 O ATOM 341 CG2 THR A 21 7.473 -4.638 -2.772 1.00 10.00 C ATOM 0 H THR A 21 5.887 -3.113 0.467 1.00 10.00 H new ATOM 0 HA THR A 21 8.535 -3.994 -0.421 1.00 10.00 H new ATOM 0 HB THR A 21 6.048 -3.208 -2.023 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.307 -5.371 -1.564 1.00 10.00 H new ATOM 0 HG21 THR A 21 6.765 -5.095 -3.464 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.061 -3.886 -3.299 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.137 -5.405 -2.373 1.00 10.00 H new ATOM 349 N TRP A 22 7.570 -0.964 -1.221 1.00 10.00 N ATOM 350 CA TRP A 22 8.101 0.320 -1.777 1.00 10.00 C ATOM 351 C TRP A 22 9.435 0.657 -1.107 1.00 10.00 C ATOM 352 O TRP A 22 10.417 0.935 -1.766 1.00 10.00 O ATOM 353 CB TRP A 22 7.049 1.375 -1.425 1.00 10.00 C ATOM 354 CG TRP A 22 7.135 2.512 -2.391 1.00 10.00 C ATOM 355 CD1 TRP A 22 6.510 2.562 -3.590 1.00 10.00 C ATOM 356 CD2 TRP A 22 7.877 3.759 -2.263 1.00 10.00 C ATOM 357 NE1 TRP A 22 6.822 3.762 -4.206 1.00 10.00 N ATOM 358 CE2 TRP A 22 7.661 4.534 -3.427 1.00 10.00 C ATOM 359 CE3 TRP A 22 8.709 4.289 -1.259 1.00 10.00 C ATOM 360 CZ2 TRP A 22 8.248 5.790 -3.590 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.302 5.552 -1.420 1.00 10.00 C ATOM 362 CH2 TRP A 22 9.071 6.300 -2.583 1.00 10.00 C ATOM 0 H TRP A 22 6.625 -0.910 -0.841 1.00 10.00 H new ATOM 0 HA TRP A 22 8.277 0.267 -2.851 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.053 0.934 -1.455 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.207 1.736 -0.409 1.00 10.00 H new ATOM 0 HD1 TRP A 22 5.872 1.792 -3.999 1.00 10.00 H new ATOM 0 HE1 TRP A 22 6.475 4.042 -5.123 1.00 10.00 H new ATOM 0 HE3 TRP A 22 8.893 3.721 -0.359 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 8.067 6.363 -4.488 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 9.939 5.949 -0.644 1.00 10.00 H new ATOM 0 HH2 TRP A 22 9.529 7.271 -2.700 1.00 10.00 H new ATOM 373 N LEU A 23 9.469 0.622 0.200 1.00 10.00 N ATOM 374 CA LEU A 23 10.737 0.927 0.934 1.00 10.00 C ATOM 375 C LEU A 23 11.802 -0.132 0.621 1.00 10.00 C ATOM 376 O LEU A 23 12.958 0.187 0.417 1.00 10.00 O ATOM 377 CB LEU A 23 10.364 0.893 2.421 1.00 10.00 C ATOM 378 CG LEU A 23 10.127 2.319 2.926 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.676 2.726 2.661 1.00 10.00 C ATOM 380 CD2 LEU A 23 10.402 2.380 4.432 1.00 10.00 C ATOM 0 H LEU A 23 8.671 0.395 0.794 1.00 10.00 H new ATOM 0 HA LEU A 23 11.154 1.891 0.644 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.467 0.291 2.567 1.00 10.00 H new ATOM 0 HB3 LEU A 23 11.161 0.421 2.995 1.00 10.00 H new ATOM 0 HG LEU A 23 10.797 3.001 2.402 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.511 3.741 3.022 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.476 2.684 1.590 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.005 2.043 3.182 1.00 10.00 H new ATOM 0 HD21 LEU A 23 10.233 3.395 4.792 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.733 1.695 4.952 1.00 10.00 H new ATOM 0 HD23 LEU A 23 11.436 2.094 4.625 1.00 10.00 H new ATOM 392 N LYS A 24 11.420 -1.390 0.575 1.00 10.00 N ATOM 393 CA LYS A 24 12.412 -2.471 0.269 1.00 10.00 C ATOM 394 C LYS A 24 12.919 -2.337 -1.172 1.00 10.00 C ATOM 395 O LYS A 24 14.103 -2.427 -1.431 1.00 10.00 O ATOM 396 CB LYS A 24 11.645 -3.785 0.445 1.00 10.00 C ATOM 397 CG LYS A 24 11.659 -4.193 1.922 1.00 10.00 C ATOM 398 CD LYS A 24 11.399 -5.698 2.043 1.00 10.00 C ATOM 399 CE LYS A 24 12.729 -6.459 1.985 1.00 10.00 C ATOM 400 NZ LYS A 24 13.226 -6.489 3.393 1.00 10.00 N ATOM 0 H LYS A 24 10.466 -1.712 0.736 1.00 10.00 H new ATOM 0 HA LYS A 24 13.285 -2.419 0.920 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.618 -3.668 0.099 1.00 10.00 H new ATOM 0 HB3 LYS A 24 12.099 -4.567 -0.163 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.621 -3.943 2.369 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.898 -3.637 2.470 1.00 10.00 H new ATOM 0 HD2 LYS A 24 10.886 -5.914 2.980 1.00 10.00 H new ATOM 0 HD3 LYS A 24 10.744 -6.030 1.237 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.589 -7.467 1.596 1.00 10.00 H new ATOM 0 HE3 LYS A 24 13.440 -5.959 1.327 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 14.134 -6.995 3.430 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 13.358 -5.516 3.735 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 12.533 -6.977 3.995 1.00 10.00 H new ATOM 414 N ALA A 25 12.030 -2.116 -2.109 1.00 10.00 N ATOM 415 CA ALA A 25 12.448 -1.968 -3.538 1.00 10.00 C ATOM 416 C ALA A 25 13.257 -0.677 -3.732 1.00 10.00 C ATOM 417 O ALA A 25 14.149 -0.618 -4.557 1.00 10.00 O ATOM 418 CB ALA A 25 11.142 -1.906 -4.332 1.00 10.00 C ATOM 0 H ALA A 25 11.027 -2.031 -1.944 1.00 10.00 H new ATOM 0 HA ALA A 25 13.085 -2.790 -3.864 1.00 10.00 H new ATOM 0 HB1 ALA A 25 11.366 -1.797 -5.393 1.00 10.00 H new ATOM 0 HB2 ALA A 25 10.576 -2.824 -4.173 1.00 10.00 H new ATOM 0 HB3 ALA A 25 10.552 -1.053 -3.996 1.00 10.00 H new ATOM 424 N LYS A 26 12.950 0.357 -2.980 1.00 10.00 N ATOM 425 CA LYS A 26 13.699 1.647 -3.119 1.00 10.00 C ATOM 426 C LYS A 26 15.196 1.432 -2.857 1.00 10.00 C ATOM 427 O LYS A 26 16.034 1.931 -3.585 1.00 10.00 O ATOM 428 CB LYS A 26 13.098 2.584 -2.065 1.00 10.00 C ATOM 429 CG LYS A 26 12.268 3.671 -2.754 1.00 10.00 C ATOM 430 CD LYS A 26 13.054 4.985 -2.766 1.00 10.00 C ATOM 431 CE LYS A 26 12.407 5.967 -3.750 1.00 10.00 C ATOM 432 NZ LYS A 26 13.082 5.718 -5.058 1.00 10.00 N ATOM 0 H LYS A 26 12.212 0.361 -2.276 1.00 10.00 H new ATOM 0 HA LYS A 26 13.611 2.059 -4.124 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.472 2.018 -1.375 1.00 10.00 H new ATOM 0 HB3 LYS A 26 13.893 3.039 -1.474 1.00 10.00 H new ATOM 0 HG2 LYS A 26 12.029 3.369 -3.774 1.00 10.00 H new ATOM 0 HG3 LYS A 26 11.321 3.806 -2.231 1.00 10.00 H new ATOM 0 HD2 LYS A 26 13.073 5.417 -1.766 1.00 10.00 H new ATOM 0 HD3 LYS A 26 14.089 4.798 -3.052 1.00 10.00 H new ATOM 0 HE2 LYS A 26 11.333 5.799 -3.824 1.00 10.00 H new ATOM 0 HE3 LYS A 26 12.547 6.998 -3.425 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 12.688 6.356 -5.779 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 14.103 5.893 -4.961 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 12.926 4.731 -5.347 1.00 10.00 H new