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 -2.028 0.340 -0.628 1.00 10.00 N ATOM 236 CA VAL A 15 -1.040 1.353 -0.135 1.00 10.00 C ATOM 237 C VAL A 15 -0.261 0.786 1.063 1.00 10.00 C ATOM 238 O VAL A 15 0.926 1.012 1.203 1.00 10.00 O ATOM 239 CB VAL A 15 -1.883 2.567 0.286 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.978 3.646 0.889 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.603 3.144 -0.939 1.00 10.00 C ATOM 0 HA VAL A 15 -0.305 1.620 -0.894 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.615 2.249 1.028 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.582 4.504 1.185 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.465 3.244 1.763 1.00 10.00 H new ATOM 0 HG13 VAL A 15 -0.242 3.959 0.149 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -3.200 4.005 -0.638 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.867 3.454 -1.681 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.254 2.384 -1.370 1.00 10.00 H new ATOM 251 N LEU A 16 -0.923 0.043 1.917 1.00 10.00 N ATOM 252 CA LEU A 16 -0.228 -0.556 3.100 1.00 10.00 C ATOM 253 C LEU A 16 0.652 -1.730 2.646 1.00 10.00 C ATOM 254 O LEU A 16 1.774 -1.886 3.092 1.00 10.00 O ATOM 255 CB LEU A 16 -1.365 -1.038 4.019 1.00 10.00 C ATOM 256 CG LEU A 16 -0.853 -1.279 5.450 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.128 -2.624 5.523 1.00 10.00 C ATOM 258 CD2 LEU A 16 0.105 -0.158 5.868 1.00 10.00 C ATOM 0 H LEU A 16 -1.917 -0.175 1.846 1.00 10.00 H new ATOM 0 HA LEU A 16 0.428 0.150 3.609 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.164 -0.296 4.035 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.793 -1.959 3.622 1.00 10.00 H new ATOM 0 HG LEU A 16 -1.706 -1.289 6.128 1.00 10.00 H new ATOM 0 HD11 LEU A 16 0.232 -2.789 6.539 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -0.816 -3.424 5.248 1.00 10.00 H new ATOM 0 HD13 LEU A 16 0.717 -2.620 4.835 1.00 10.00 H new ATOM 0 HD21 LEU A 16 0.459 -0.342 6.882 1.00 10.00 H new ATOM 0 HD22 LEU A 16 0.955 -0.132 5.186 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -0.417 0.798 5.833 1.00 10.00 H new ATOM 270 N SER A 17 0.150 -2.549 1.752 1.00 10.00 N ATOM 271 CA SER A 17 0.948 -3.713 1.252 1.00 10.00 C ATOM 272 C SER A 17 2.119 -3.225 0.389 1.00 10.00 C ATOM 273 O SER A 17 3.216 -3.748 0.465 1.00 10.00 O ATOM 274 CB SER A 17 -0.033 -4.533 0.410 1.00 10.00 C ATOM 275 OG SER A 17 0.574 -5.764 0.036 1.00 10.00 O ATOM 0 H SER A 17 -0.782 -2.460 1.346 1.00 10.00 H new ATOM 0 HA SER A 17 1.377 -4.298 2.065 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.945 -4.723 0.977 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.321 -3.973 -0.479 1.00 10.00 H new ATOM 0 HG SER A 17 -0.055 -6.289 -0.502 1.00 10.00 H new ATOM 281 N ASP A 18 1.894 -2.226 -0.430 1.00 10.00 N ATOM 282 CA ASP A 18 2.988 -1.701 -1.303 1.00 10.00 C ATOM 283 C ASP A 18 4.043 -0.968 -0.468 1.00 10.00 C ATOM 284 O ASP A 18 5.221 -1.084 -0.728 1.00 10.00 O ATOM 285 CB ASP A 18 2.303 -0.735 -2.273 1.00 10.00 C ATOM 286 CG ASP A 18 3.315 -0.243 -3.309 1.00 10.00 C ATOM 287 OD1 ASP A 18 3.996 0.731 -3.030 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.393 -0.849 -4.366 1.00 10.00 O ATOM 0 H ASP A 18 0.997 -1.751 -0.531 1.00 10.00 H new ATOM 0 HA ASP A 18 3.507 -2.503 -1.827 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.471 -1.233 -2.771 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.887 0.111 -1.726 1.00 10.00 H new ATOM 293 N PHE A 19 3.637 -0.218 0.529 1.00 10.00 N ATOM 294 CA PHE A 19 4.633 0.514 1.375 1.00 10.00 C ATOM 295 C PHE A 19 5.690 -0.458 1.916 1.00 10.00 C ATOM 296 O PHE A 19 6.858 -0.126 2.013 1.00 10.00 O ATOM 297 CB PHE A 19 3.822 1.117 2.526 1.00 10.00 C ATOM 298 CG PHE A 19 3.938 2.623 2.496 1.00 10.00 C ATOM 299 CD1 PHE A 19 3.311 3.353 1.479 1.00 10.00 C ATOM 300 CD2 PHE A 19 4.675 3.288 3.484 1.00 10.00 C ATOM 301 CE1 PHE A 19 3.419 4.749 1.452 1.00 10.00 C ATOM 302 CE2 PHE A 19 4.783 4.684 3.456 1.00 10.00 C ATOM 303 CZ PHE A 19 4.154 5.414 2.440 1.00 10.00 C ATOM 0 H PHE A 19 2.661 -0.081 0.793 1.00 10.00 H new ATOM 0 HA PHE A 19 5.164 1.279 0.809 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.776 0.821 2.441 1.00 10.00 H new ATOM 0 HB3 PHE A 19 4.185 0.734 3.480 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.745 2.840 0.716 1.00 10.00 H new ATOM 0 HD2 PHE A 19 5.160 2.724 4.267 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.935 5.313 0.668 1.00 10.00 H new ATOM 0 HE2 PHE A 19 5.351 5.197 4.218 1.00 10.00 H new ATOM 0 HZ PHE A 19 4.236 6.491 2.419 1.00 10.00 H new ATOM 313 N LYS A 20 5.286 -1.659 2.262 1.00 10.00 N ATOM 314 CA LYS A 20 6.260 -2.665 2.792 1.00 10.00 C ATOM 315 C LYS A 20 7.286 -3.046 1.714 1.00 10.00 C ATOM 316 O LYS A 20 8.460 -3.198 1.997 1.00 10.00 O ATOM 317 CB LYS A 20 5.413 -3.882 3.183 1.00 10.00 C ATOM 318 CG LYS A 20 5.852 -4.398 4.556 1.00 10.00 C ATOM 319 CD LYS A 20 4.729 -5.236 5.176 1.00 10.00 C ATOM 320 CE LYS A 20 5.009 -6.724 4.945 1.00 10.00 C ATOM 321 NZ LYS A 20 3.972 -7.446 5.738 1.00 10.00 N ATOM 0 H LYS A 20 4.322 -1.985 2.200 1.00 10.00 H new ATOM 0 HA LYS A 20 6.825 -2.274 3.638 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.358 -3.610 3.207 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.523 -4.668 2.436 1.00 10.00 H new ATOM 0 HG2 LYS A 20 6.756 -5.000 4.457 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.097 -3.560 5.209 1.00 10.00 H new ATOM 0 HD2 LYS A 20 4.656 -5.031 6.244 1.00 10.00 H new ATOM 0 HD3 LYS A 20 3.771 -4.963 4.733 1.00 10.00 H new ATOM 0 HE2 LYS A 20 4.942 -6.977 3.887 1.00 10.00 H new ATOM 0 HE3 LYS A 20 6.013 -6.991 5.274 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 4.102 -8.472 5.627 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.064 -7.192 6.742 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 3.026 -7.178 5.398 1.00 10.00 H new ATOM 335 N THR A 21 6.860 -3.195 0.480 1.00 10.00 N ATOM 336 CA THR A 21 7.828 -3.557 -0.603 1.00 10.00 C ATOM 337 C THR A 21 8.459 -2.290 -1.203 1.00 10.00 C ATOM 338 O THR A 21 9.573 -2.323 -1.689 1.00 10.00 O ATOM 339 CB THR A 21 7.016 -4.342 -1.649 1.00 10.00 C ATOM 340 OG1 THR A 21 7.909 -4.976 -2.556 1.00 10.00 O ATOM 341 CG2 THR A 21 6.082 -3.406 -2.424 1.00 10.00 C ATOM 0 H THR A 21 5.892 -3.082 0.179 1.00 10.00 H new ATOM 0 HA THR A 21 8.655 -4.159 -0.228 1.00 10.00 H new ATOM 0 HB THR A 21 6.411 -5.089 -1.135 1.00 10.00 H new ATOM 0 HG1 THR A 21 7.396 -5.478 -3.223 1.00 10.00 H new ATOM 0 HG21 THR A 21 5.518 -3.981 -3.158 1.00 10.00 H new ATOM 0 HG22 THR A 21 5.392 -2.925 -1.731 1.00 10.00 H new ATOM 0 HG23 THR A 21 6.672 -2.645 -2.935 1.00 10.00 H new ATOM 349 N TRP A 22 7.770 -1.170 -1.154 1.00 10.00 N ATOM 350 CA TRP A 22 8.348 0.099 -1.702 1.00 10.00 C ATOM 351 C TRP A 22 9.639 0.431 -0.951 1.00 10.00 C ATOM 352 O TRP A 22 10.676 0.658 -1.544 1.00 10.00 O ATOM 353 CB TRP A 22 7.292 1.176 -1.437 1.00 10.00 C ATOM 354 CG TRP A 22 7.614 2.404 -2.229 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.046 2.741 -3.411 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.568 3.463 -1.919 1.00 10.00 C ATOM 357 NE1 TRP A 22 7.592 3.936 -3.844 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.534 4.421 -2.960 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.450 3.682 -0.845 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.346 5.555 -2.936 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.270 4.822 -0.819 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.217 5.756 -1.863 1.00 10.00 C ATOM 0 H TRP A 22 6.834 -1.082 -0.758 1.00 10.00 H new ATOM 0 HA TRP A 22 8.587 0.024 -2.763 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.304 0.805 -1.709 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.261 1.415 -0.374 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.290 2.170 -3.931 1.00 10.00 H new ATOM 0 HE1 TRP A 22 7.330 4.403 -4.712 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.497 2.969 -0.035 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.301 6.273 -3.742 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.945 4.980 0.009 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.850 6.631 -1.838 1.00 10.00 H new ATOM 373 N LEU A 23 9.571 0.447 0.358 1.00 10.00 N ATOM 374 CA LEU A 23 10.787 0.748 1.178 1.00 10.00 C ATOM 375 C LEU A 23 11.867 -0.316 0.931 1.00 10.00 C ATOM 376 O LEU A 23 13.042 -0.010 0.850 1.00 10.00 O ATOM 377 CB LEU A 23 10.310 0.709 2.636 1.00 10.00 C ATOM 378 CG LEU A 23 10.471 2.096 3.267 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.487 3.077 2.621 1.00 10.00 C ATOM 380 CD2 LEU A 23 10.187 2.008 4.769 1.00 10.00 C ATOM 0 H LEU A 23 8.724 0.264 0.896 1.00 10.00 H new ATOM 0 HA LEU A 23 11.228 1.712 0.925 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.266 0.398 2.680 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.886 -0.026 3.198 1.00 10.00 H new ATOM 0 HG LEU A 23 11.490 2.448 3.106 1.00 10.00 H new ATOM 0 HD11 LEU A 23 9.605 4.062 3.073 1.00 10.00 H new ATOM 0 HD12 LEU A 23 9.687 3.142 1.552 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.467 2.726 2.778 1.00 10.00 H new ATOM 0 HD21 LEU A 23 10.301 2.994 5.219 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.169 1.653 4.927 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.889 1.314 5.232 1.00 10.00 H new ATOM 392 N LYS A 24 11.470 -1.563 0.797 1.00 10.00 N ATOM 393 CA LYS A 24 12.467 -2.651 0.540 1.00 10.00 C ATOM 394 C LYS A 24 13.142 -2.431 -0.819 1.00 10.00 C ATOM 395 O LYS A 24 14.334 -2.611 -0.962 1.00 10.00 O ATOM 396 CB LYS A 24 11.660 -3.952 0.531 1.00 10.00 C ATOM 397 CG LYS A 24 11.646 -4.560 1.935 1.00 10.00 C ATOM 398 CD LYS A 24 11.494 -6.081 1.834 1.00 10.00 C ATOM 399 CE LYS A 24 12.106 -6.745 3.073 1.00 10.00 C ATOM 400 NZ LYS A 24 10.989 -6.843 4.058 1.00 10.00 N ATOM 0 H LYS A 24 10.500 -1.872 0.855 1.00 10.00 H new ATOM 0 HA LYS A 24 13.254 -2.672 1.294 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.640 -3.756 0.199 1.00 10.00 H new ATOM 0 HB3 LYS A 24 12.096 -4.657 -0.177 1.00 10.00 H new ATOM 0 HG2 LYS A 24 12.568 -4.310 2.460 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.825 -4.140 2.516 1.00 10.00 H new ATOM 0 HD2 LYS A 24 10.440 -6.346 1.751 1.00 10.00 H new ATOM 0 HD3 LYS A 24 11.987 -6.446 0.933 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.507 -7.730 2.834 1.00 10.00 H new ATOM 0 HE3 LYS A 24 12.930 -6.153 3.470 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 11.335 -7.288 4.932 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 10.631 -5.890 4.273 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 10.222 -7.419 3.656 1.00 10.00 H new ATOM 414 N ALA A 25 12.384 -2.033 -1.812 1.00 10.00 N ATOM 415 CA ALA A 25 12.978 -1.787 -3.164 1.00 10.00 C ATOM 416 C ALA A 25 13.990 -0.634 -3.097 1.00 10.00 C ATOM 417 O ALA A 25 14.972 -0.622 -3.814 1.00 10.00 O ATOM 418 CB ALA A 25 11.795 -1.414 -4.060 1.00 10.00 C ATOM 0 H ALA A 25 11.380 -1.868 -1.745 1.00 10.00 H new ATOM 0 HA ALA A 25 13.514 -2.658 -3.543 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.152 -1.218 -5.071 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.080 -2.237 -4.080 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.309 -0.521 -3.668 1.00 10.00 H new ATOM 424 N LYS A 26 13.759 0.331 -2.236 1.00 10.00 N ATOM 425 CA LYS A 26 14.711 1.478 -2.115 1.00 10.00 C ATOM 426 C LYS A 26 15.996 1.027 -1.403 1.00 10.00 C ATOM 427 O LYS A 26 17.083 1.443 -1.757 1.00 10.00 O ATOM 428 CB LYS A 26 13.973 2.532 -1.281 1.00 10.00 C ATOM 429 CG LYS A 26 14.289 3.931 -1.821 1.00 10.00 C ATOM 430 CD LYS A 26 15.057 4.731 -0.764 1.00 10.00 C ATOM 431 CE LYS A 26 15.173 6.194 -1.209 1.00 10.00 C ATOM 432 NZ LYS A 26 16.524 6.312 -1.831 1.00 10.00 N ATOM 0 H LYS A 26 12.952 0.372 -1.613 1.00 10.00 H new ATOM 0 HA LYS A 26 15.007 1.870 -3.088 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.899 2.352 -1.317 1.00 10.00 H new ATOM 0 HB3 LYS A 26 14.273 2.459 -0.236 1.00 10.00 H new ATOM 0 HG2 LYS A 26 14.880 3.854 -2.733 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.365 4.448 -2.082 1.00 10.00 H new ATOM 0 HD2 LYS A 26 14.543 4.672 0.195 1.00 10.00 H new ATOM 0 HD3 LYS A 26 16.050 4.304 -0.621 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.389 6.452 -1.921 1.00 10.00 H new ATOM 0 HE3 LYS A 26 15.070 6.872 -0.362 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 16.671 7.288 -2.158 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 17.252 6.069 -1.129 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 16.592 5.662 -2.640 1.00 10.00 H new