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= -0.0108 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00305 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 -2.275 -0.575 -2.112 1.00 10.00 N ATOM 236 CA VAL A 15 -1.068 0.303 -1.990 1.00 10.00 C ATOM 237 C VAL A 15 -0.280 -0.067 -0.723 1.00 10.00 C ATOM 238 O VAL A 15 0.933 0.012 -0.696 1.00 10.00 O ATOM 239 CB VAL A 15 -1.612 1.736 -1.886 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.445 2.725 -1.797 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.456 2.062 -3.123 1.00 10.00 C ATOM 0 HA VAL A 15 -0.391 0.192 -2.837 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.230 1.818 -0.992 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.834 3.741 -1.723 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.155 2.501 -0.915 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.175 2.638 -2.689 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.839 3.079 -3.044 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.839 1.975 -4.018 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.291 1.364 -3.188 1.00 10.00 H new ATOM 251 N LEU A 16 -0.970 -0.469 0.324 1.00 10.00 N ATOM 252 CA LEU A 16 -0.280 -0.849 1.598 1.00 10.00 C ATOM 253 C LEU A 16 0.740 -1.968 1.349 1.00 10.00 C ATOM 254 O LEU A 16 1.852 -1.918 1.840 1.00 10.00 O ATOM 255 CB LEU A 16 -1.396 -1.336 2.528 1.00 10.00 C ATOM 256 CG LEU A 16 -0.850 -1.508 3.950 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.541 -0.515 4.889 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.122 -2.935 4.431 1.00 10.00 C ATOM 0 H LEU A 16 -1.987 -0.549 0.347 1.00 10.00 H new ATOM 0 HA LEU A 16 0.273 -0.013 2.026 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.219 -0.621 2.529 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.797 -2.283 2.166 1.00 10.00 H new ATOM 0 HG LEU A 16 0.224 -1.321 3.950 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.152 -0.639 5.900 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.349 0.502 4.548 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.615 -0.701 4.889 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.734 -3.058 5.442 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -2.196 -3.121 4.429 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.630 -3.644 3.765 1.00 10.00 H new ATOM 270 N SER A 17 0.373 -2.970 0.584 1.00 10.00 N ATOM 271 CA SER A 17 1.331 -4.086 0.297 1.00 10.00 C ATOM 272 C SER A 17 2.560 -3.537 -0.437 1.00 10.00 C ATOM 273 O SER A 17 3.685 -3.868 -0.108 1.00 10.00 O ATOM 274 CB SER A 17 0.563 -5.075 -0.586 1.00 10.00 C ATOM 275 OG SER A 17 0.001 -4.389 -1.697 1.00 10.00 O ATOM 0 H SER A 17 -0.544 -3.063 0.148 1.00 10.00 H new ATOM 0 HA SER A 17 1.688 -4.568 1.207 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.232 -5.863 -0.933 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.225 -5.558 -0.008 1.00 10.00 H new ATOM 0 HG SER A 17 -0.488 -5.024 -2.261 1.00 10.00 H new ATOM 281 N ASP A 18 2.352 -2.685 -1.414 1.00 10.00 N ATOM 282 CA ASP A 18 3.510 -2.095 -2.154 1.00 10.00 C ATOM 283 C ASP A 18 4.292 -1.164 -1.221 1.00 10.00 C ATOM 284 O ASP A 18 5.505 -1.123 -1.255 1.00 10.00 O ATOM 285 CB ASP A 18 2.899 -1.312 -3.319 1.00 10.00 C ATOM 286 CG ASP A 18 4.006 -0.577 -4.084 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.902 -1.242 -4.581 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.938 0.638 -4.160 1.00 10.00 O ATOM 0 H ASP A 18 1.433 -2.375 -1.729 1.00 10.00 H new ATOM 0 HA ASP A 18 4.205 -2.854 -2.513 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.370 -1.991 -3.988 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.166 -0.597 -2.945 1.00 10.00 H new ATOM 293 N PHE A 19 3.600 -0.431 -0.376 1.00 10.00 N ATOM 294 CA PHE A 19 4.300 0.482 0.582 1.00 10.00 C ATOM 295 C PHE A 19 5.323 -0.321 1.389 1.00 10.00 C ATOM 296 O PHE A 19 6.430 0.123 1.624 1.00 10.00 O ATOM 297 CB PHE A 19 3.203 1.025 1.504 1.00 10.00 C ATOM 298 CG PHE A 19 3.377 2.516 1.680 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.522 3.017 2.310 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.392 3.396 1.216 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.683 4.398 2.475 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.553 4.777 1.381 1.00 10.00 C ATOM 303 CZ PHE A 19 3.699 5.278 2.010 1.00 10.00 C ATOM 0 H PHE A 19 2.582 -0.427 -0.310 1.00 10.00 H new ATOM 0 HA PHE A 19 4.832 1.288 0.077 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.221 0.811 1.082 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.249 0.527 2.472 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.281 2.338 2.669 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.508 3.010 0.731 1.00 10.00 H new ATOM 0 HE1 PHE A 19 5.567 4.784 2.961 1.00 10.00 H new ATOM 0 HE2 PHE A 19 1.793 5.456 1.023 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.824 6.343 2.136 1.00 10.00 H new ATOM 313 N LYS A 20 4.957 -1.515 1.794 1.00 10.00 N ATOM 314 CA LYS A 20 5.901 -2.378 2.566 1.00 10.00 C ATOM 315 C LYS A 20 7.132 -2.682 1.703 1.00 10.00 C ATOM 316 O LYS A 20 8.259 -2.579 2.154 1.00 10.00 O ATOM 317 CB LYS A 20 5.116 -3.659 2.868 1.00 10.00 C ATOM 318 CG LYS A 20 5.869 -4.496 3.905 1.00 10.00 C ATOM 319 CD LYS A 20 4.867 -5.296 4.742 1.00 10.00 C ATOM 320 CE LYS A 20 5.601 -6.397 5.517 1.00 10.00 C ATOM 321 NZ LYS A 20 5.402 -7.641 4.717 1.00 10.00 N ATOM 0 H LYS A 20 4.041 -1.928 1.621 1.00 10.00 H new ATOM 0 HA LYS A 20 6.255 -1.904 3.482 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.123 -3.408 3.241 1.00 10.00 H new ATOM 0 HB3 LYS A 20 4.977 -4.235 1.953 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.564 -5.172 3.407 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.462 -3.848 4.550 1.00 10.00 H new ATOM 0 HD2 LYS A 20 4.348 -4.634 5.436 1.00 10.00 H new ATOM 0 HD3 LYS A 20 4.109 -5.737 4.095 1.00 10.00 H new ATOM 0 HE2 LYS A 20 6.660 -6.163 5.624 1.00 10.00 H new ATOM 0 HE3 LYS A 20 5.196 -6.507 6.523 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 5.878 -8.437 5.188 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.385 -7.844 4.638 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 5.804 -7.511 3.767 1.00 10.00 H new ATOM 335 N THR A 21 6.923 -3.038 0.454 1.00 10.00 N ATOM 336 CA THR A 21 8.080 -3.328 -0.450 1.00 10.00 C ATOM 337 C THR A 21 8.853 -2.036 -0.725 1.00 10.00 C ATOM 338 O THR A 21 10.068 -2.032 -0.771 1.00 10.00 O ATOM 339 CB THR A 21 7.462 -3.873 -1.747 1.00 10.00 C ATOM 340 OG1 THR A 21 6.472 -4.849 -1.439 1.00 10.00 O ATOM 341 CG2 THR A 21 8.553 -4.510 -2.613 1.00 10.00 C ATOM 0 H THR A 21 6.003 -3.139 0.025 1.00 10.00 H new ATOM 0 HA THR A 21 8.779 -4.041 -0.012 1.00 10.00 H new ATOM 0 HB THR A 21 7.000 -3.050 -2.292 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.081 -5.191 -2.270 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.110 -4.895 -3.531 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.306 -3.761 -2.859 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.021 -5.328 -2.065 1.00 10.00 H new ATOM 349 N TRP A 22 8.154 -0.936 -0.892 1.00 10.00 N ATOM 350 CA TRP A 22 8.837 0.369 -1.147 1.00 10.00 C ATOM 351 C TRP A 22 9.830 0.659 -0.020 1.00 10.00 C ATOM 352 O TRP A 22 10.975 0.993 -0.260 1.00 10.00 O ATOM 353 CB TRP A 22 7.718 1.411 -1.146 1.00 10.00 C ATOM 354 CG TRP A 22 8.184 2.648 -1.845 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.963 2.936 -3.147 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.948 3.761 -1.301 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.543 4.158 -3.437 1.00 10.00 N ATOM 358 CE2 TRP A 22 9.162 4.707 -2.331 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.469 4.040 -0.024 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.869 5.887 -2.103 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.182 5.227 0.209 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.382 6.149 -0.829 1.00 10.00 C ATOM 0 H TRP A 22 7.136 -0.889 -0.862 1.00 10.00 H new ATOM 0 HA TRP A 22 9.394 0.371 -2.084 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.834 1.011 -1.643 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.428 1.647 -0.122 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.423 2.315 -3.846 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.517 4.600 -4.356 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.320 3.337 0.782 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 10.019 6.594 -2.905 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.579 5.431 1.193 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.932 7.060 -0.644 1.00 10.00 H new ATOM 373 N LEU A 23 9.394 0.521 1.207 1.00 10.00 N ATOM 374 CA LEU A 23 10.302 0.774 2.370 1.00 10.00 C ATOM 375 C LEU A 23 11.499 -0.187 2.325 1.00 10.00 C ATOM 376 O LEU A 23 12.622 0.204 2.578 1.00 10.00 O ATOM 377 CB LEU A 23 9.450 0.518 3.617 1.00 10.00 C ATOM 378 CG LEU A 23 9.066 1.854 4.260 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.856 2.444 3.533 1.00 10.00 C ATOM 380 CD2 LEU A 23 8.712 1.630 5.732 1.00 10.00 C ATOM 0 H LEU A 23 8.445 0.243 1.455 1.00 10.00 H new ATOM 0 HA LEU A 23 10.705 1.787 2.362 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.552 -0.039 3.348 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.004 -0.094 4.329 1.00 10.00 H new ATOM 0 HG LEU A 23 9.907 2.544 4.187 1.00 10.00 H new ATOM 0 HD11 LEU A 23 7.584 3.395 3.992 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.105 2.605 2.484 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.016 1.753 3.605 1.00 10.00 H new ATOM 0 HD21 LEU A 23 8.439 2.581 6.189 1.00 10.00 H new ATOM 0 HD22 LEU A 23 7.872 0.939 5.803 1.00 10.00 H new ATOM 0 HD23 LEU A 23 9.572 1.211 6.253 1.00 10.00 H new ATOM 392 N LYS A 24 11.267 -1.438 1.994 1.00 10.00 N ATOM 393 CA LYS A 24 12.399 -2.416 1.921 1.00 10.00 C ATOM 394 C LYS A 24 13.307 -2.071 0.733 1.00 10.00 C ATOM 395 O LYS A 24 14.517 -2.171 0.818 1.00 10.00 O ATOM 396 CB LYS A 24 11.741 -3.785 1.722 1.00 10.00 C ATOM 397 CG LYS A 24 12.680 -4.882 2.232 1.00 10.00 C ATOM 398 CD LYS A 24 11.890 -6.177 2.446 1.00 10.00 C ATOM 399 CE LYS A 24 12.203 -7.163 1.317 1.00 10.00 C ATOM 400 NZ LYS A 24 11.454 -8.405 1.664 1.00 10.00 N ATOM 0 H LYS A 24 10.348 -1.821 1.773 1.00 10.00 H new ATOM 0 HA LYS A 24 13.020 -2.399 2.816 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.792 -3.826 2.257 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.519 -3.944 0.667 1.00 10.00 H new ATOM 0 HG2 LYS A 24 13.484 -5.049 1.515 1.00 10.00 H new ATOM 0 HG3 LYS A 24 13.146 -4.570 3.167 1.00 10.00 H new ATOM 0 HD2 LYS A 24 12.148 -6.617 3.409 1.00 10.00 H new ATOM 0 HD3 LYS A 24 10.821 -5.963 2.470 1.00 10.00 H new ATOM 0 HE2 LYS A 24 11.887 -6.769 0.351 1.00 10.00 H new ATOM 0 HE3 LYS A 24 13.274 -7.355 1.248 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 11.621 -9.127 0.934 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 11.781 -8.762 2.585 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 10.437 -8.194 1.716 1.00 10.00 H new ATOM 414 N ALA A 25 12.727 -1.653 -0.368 1.00 10.00 N ATOM 415 CA ALA A 25 13.547 -1.284 -1.564 1.00 10.00 C ATOM 416 C ALA A 25 14.437 -0.078 -1.238 1.00 10.00 C ATOM 417 O ALA A 25 15.577 -0.009 -1.658 1.00 10.00 O ATOM 418 CB ALA A 25 12.531 -0.923 -2.652 1.00 10.00 C ATOM 0 H ALA A 25 11.719 -1.552 -0.489 1.00 10.00 H new ATOM 0 HA ALA A 25 14.206 -2.093 -1.879 1.00 10.00 H new ATOM 0 HB1 ALA A 25 13.058 -0.640 -3.563 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.893 -1.783 -2.854 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.917 -0.088 -2.314 1.00 10.00 H new ATOM 424 N LYS A 26 13.927 0.867 -0.483 1.00 10.00 N ATOM 425 CA LYS A 26 14.742 2.068 -0.115 1.00 10.00 C ATOM 426 C LYS A 26 15.844 1.682 0.884 1.00 10.00 C ATOM 427 O LYS A 26 16.903 2.281 0.907 1.00 10.00 O ATOM 428 CB LYS A 26 13.752 3.045 0.526 1.00 10.00 C ATOM 429 CG LYS A 26 14.184 4.486 0.233 1.00 10.00 C ATOM 430 CD LYS A 26 14.879 5.077 1.463 1.00 10.00 C ATOM 431 CE LYS A 26 15.144 6.569 1.235 1.00 10.00 C ATOM 432 NZ LYS A 26 16.240 6.923 2.185 1.00 10.00 N ATOM 0 H LYS A 26 12.980 0.858 -0.105 1.00 10.00 H new ATOM 0 HA LYS A 26 15.240 2.505 -0.981 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.749 2.870 0.136 1.00 10.00 H new ATOM 0 HB3 LYS A 26 13.709 2.880 1.603 1.00 10.00 H new ATOM 0 HG2 LYS A 26 14.859 4.507 -0.623 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.316 5.090 -0.031 1.00 10.00 H new ATOM 0 HD2 LYS A 26 14.256 4.939 2.347 1.00 10.00 H new ATOM 0 HD3 LYS A 26 15.817 4.555 1.649 1.00 10.00 H new ATOM 0 HE2 LYS A 26 15.439 6.763 0.204 1.00 10.00 H new ATOM 0 HE3 LYS A 26 14.250 7.161 1.428 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 16.474 7.931 2.085 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 15.929 6.735 3.159 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 17.081 6.349 1.974 1.00 10.00 H new