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 USER MOD Single : A 20 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.0374) USER MOD Single : A 21 THR OG1 : rot 88:sc= 0.147 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 -2.172 -0.275 -1.575 1.00 10.00 N ATOM 236 CA VAL A 15 -1.037 0.675 -1.348 1.00 10.00 C ATOM 237 C VAL A 15 -0.247 0.256 -0.100 1.00 10.00 C ATOM 238 O VAL A 15 0.958 0.408 -0.044 1.00 10.00 O ATOM 239 CB VAL A 15 -1.685 2.051 -1.142 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.601 3.097 -0.861 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.457 2.455 -2.404 1.00 10.00 C ATOM 0 HA VAL A 15 -0.338 0.686 -2.184 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.370 1.997 -0.296 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.065 4.072 -0.715 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.051 2.819 0.038 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.086 3.145 -1.706 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.915 3.432 -2.253 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.772 2.502 -3.250 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.234 1.718 -2.607 1.00 10.00 H new ATOM 251 N LEU A 16 -0.920 -0.277 0.898 1.00 10.00 N ATOM 252 CA LEU A 16 -0.210 -0.719 2.141 1.00 10.00 C ATOM 253 C LEU A 16 0.802 -1.819 1.798 1.00 10.00 C ATOM 254 O LEU A 16 1.932 -1.793 2.249 1.00 10.00 O ATOM 255 CB LEU A 16 -1.310 -1.262 3.062 1.00 10.00 C ATOM 256 CG LEU A 16 -0.733 -1.530 4.456 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.666 -0.949 5.520 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.595 -3.040 4.671 1.00 10.00 C ATOM 0 H LEU A 16 -1.929 -0.424 0.903 1.00 10.00 H new ATOM 0 HA LEU A 16 0.345 0.092 2.614 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.128 -0.545 3.129 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.724 -2.181 2.647 1.00 10.00 H new ATOM 0 HG LEU A 16 0.247 -1.059 4.537 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -1.253 -1.141 6.510 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.764 0.126 5.370 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.647 -1.417 5.439 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -0.185 -3.230 5.663 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.575 -3.510 4.587 1.00 10.00 H new ATOM 0 HD23 LEU A 16 0.073 -3.455 3.916 1.00 10.00 H new ATOM 270 N SER A 17 0.407 -2.772 0.985 1.00 10.00 N ATOM 271 CA SER A 17 1.351 -3.862 0.591 1.00 10.00 C ATOM 272 C SER A 17 2.509 -3.262 -0.214 1.00 10.00 C ATOM 273 O SER A 17 3.654 -3.637 -0.046 1.00 10.00 O ATOM 274 CB SER A 17 0.530 -4.821 -0.273 1.00 10.00 C ATOM 275 OG SER A 17 -0.121 -5.766 0.568 1.00 10.00 O ATOM 0 H SER A 17 -0.526 -2.840 0.579 1.00 10.00 H new ATOM 0 HA SER A 17 1.780 -4.376 1.451 1.00 10.00 H new ATOM 0 HB2 SER A 17 -0.206 -4.266 -0.855 1.00 10.00 H new ATOM 0 HB3 SER A 17 1.177 -5.334 -0.984 1.00 10.00 H new ATOM 0 HG SER A 17 -0.650 -6.382 0.020 1.00 10.00 H new ATOM 281 N ASP A 18 2.215 -2.311 -1.071 1.00 10.00 N ATOM 282 CA ASP A 18 3.294 -1.660 -1.869 1.00 10.00 C ATOM 283 C ASP A 18 4.175 -0.822 -0.941 1.00 10.00 C ATOM 284 O ASP A 18 5.382 -0.814 -1.067 1.00 10.00 O ATOM 285 CB ASP A 18 2.572 -0.765 -2.880 1.00 10.00 C ATOM 286 CG ASP A 18 3.603 0.029 -3.687 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.053 -0.482 -4.699 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.926 1.133 -3.279 1.00 10.00 O ATOM 0 H ASP A 18 1.274 -1.961 -1.249 1.00 10.00 H new ATOM 0 HA ASP A 18 3.937 -2.384 -2.370 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.961 -1.372 -3.548 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.897 -0.084 -2.362 1.00 10.00 H new ATOM 293 N PHE A 19 3.574 -0.129 0.001 1.00 10.00 N ATOM 294 CA PHE A 19 4.370 0.702 0.959 1.00 10.00 C ATOM 295 C PHE A 19 5.453 -0.164 1.605 1.00 10.00 C ATOM 296 O PHE A 19 6.595 0.238 1.718 1.00 10.00 O ATOM 297 CB PHE A 19 3.367 1.179 2.014 1.00 10.00 C ATOM 298 CG PHE A 19 3.563 2.656 2.270 1.00 10.00 C ATOM 299 CD1 PHE A 19 4.754 3.115 2.843 1.00 10.00 C ATOM 300 CD2 PHE A 19 2.551 3.565 1.934 1.00 10.00 C ATOM 301 CE1 PHE A 19 4.936 4.482 3.080 1.00 10.00 C ATOM 302 CE2 PHE A 19 2.734 4.933 2.172 1.00 10.00 C ATOM 303 CZ PHE A 19 3.925 5.391 2.744 1.00 10.00 C ATOM 0 H PHE A 19 2.565 -0.105 0.146 1.00 10.00 H new ATOM 0 HA PHE A 19 4.866 1.541 0.471 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.349 0.991 1.673 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.503 0.618 2.939 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.533 2.414 3.103 1.00 10.00 H new ATOM 0 HD2 PHE A 19 1.631 3.211 1.492 1.00 10.00 H new ATOM 0 HE1 PHE A 19 5.856 4.836 3.522 1.00 10.00 H new ATOM 0 HE2 PHE A 19 1.955 5.635 1.914 1.00 10.00 H new ATOM 0 HZ PHE A 19 4.065 6.446 2.927 1.00 10.00 H new ATOM 313 N LYS A 20 5.099 -1.361 2.011 1.00 10.00 N ATOM 314 CA LYS A 20 6.104 -2.277 2.632 1.00 10.00 C ATOM 315 C LYS A 20 7.203 -2.602 1.612 1.00 10.00 C ATOM 316 O LYS A 20 8.378 -2.532 1.915 1.00 10.00 O ATOM 317 CB LYS A 20 5.317 -3.539 3.006 1.00 10.00 C ATOM 318 CG LYS A 20 6.227 -4.509 3.766 1.00 10.00 C ATOM 319 CD LYS A 20 6.206 -4.171 5.261 1.00 10.00 C ATOM 320 CE LYS A 20 6.323 -5.460 6.081 1.00 10.00 C ATOM 321 NZ LYS A 20 4.945 -6.032 6.111 1.00 10.00 N ATOM 0 H LYS A 20 4.156 -1.742 1.938 1.00 10.00 H new ATOM 0 HA LYS A 20 6.592 -1.838 3.502 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.457 -3.274 3.621 1.00 10.00 H new ATOM 0 HB3 LYS A 20 4.930 -4.018 2.107 1.00 10.00 H new ATOM 0 HG2 LYS A 20 5.893 -5.535 3.610 1.00 10.00 H new ATOM 0 HG3 LYS A 20 7.245 -4.444 3.383 1.00 10.00 H new ATOM 0 HD2 LYS A 20 7.028 -3.498 5.504 1.00 10.00 H new ATOM 0 HD3 LYS A 20 5.282 -3.650 5.513 1.00 10.00 H new ATOM 0 HE2 LYS A 20 7.028 -6.155 5.624 1.00 10.00 H new ATOM 0 HE3 LYS A 20 6.686 -5.254 7.088 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 4.654 -6.184 7.098 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 4.285 -5.372 5.653 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 4.935 -6.940 5.603 1.00 10.00 H new ATOM 335 N THR A 21 6.824 -2.941 0.400 1.00 10.00 N ATOM 336 CA THR A 21 7.843 -3.255 -0.652 1.00 10.00 C ATOM 337 C THR A 21 8.651 -1.998 -0.988 1.00 10.00 C ATOM 338 O THR A 21 9.849 -2.060 -1.176 1.00 10.00 O ATOM 339 CB THR A 21 7.037 -3.723 -1.872 1.00 10.00 C ATOM 340 OG1 THR A 21 6.200 -4.808 -1.497 1.00 10.00 O ATOM 341 CG2 THR A 21 7.989 -4.173 -2.983 1.00 10.00 C ATOM 0 H THR A 21 5.853 -3.013 0.096 1.00 10.00 H new ATOM 0 HA THR A 21 8.553 -4.015 -0.325 1.00 10.00 H new ATOM 0 HB THR A 21 6.426 -2.898 -2.237 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.348 -4.462 -1.159 1.00 10.00 H new ATOM 0 HG21 THR A 21 7.411 -4.504 -3.846 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.629 -3.340 -3.273 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.606 -4.996 -2.622 1.00 10.00 H new ATOM 349 N TRP A 22 8.002 -0.858 -1.052 1.00 10.00 N ATOM 350 CA TRP A 22 8.727 0.414 -1.358 1.00 10.00 C ATOM 351 C TRP A 22 9.874 0.601 -0.361 1.00 10.00 C ATOM 352 O TRP A 22 10.996 0.882 -0.736 1.00 10.00 O ATOM 353 CB TRP A 22 7.682 1.518 -1.181 1.00 10.00 C ATOM 354 CG TRP A 22 8.097 2.732 -1.948 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.669 3.053 -3.190 1.00 10.00 C ATOM 356 CD2 TRP A 22 9.012 3.790 -1.542 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.265 4.242 -3.573 1.00 10.00 N ATOM 358 CE2 TRP A 22 9.101 4.735 -2.592 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.767 4.018 -0.378 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.911 5.866 -2.488 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.582 5.155 -0.270 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.655 6.078 -1.323 1.00 10.00 C ATOM 0 H TRP A 22 6.998 -0.756 -0.905 1.00 10.00 H new ATOM 0 HA TRP A 22 9.158 0.421 -2.359 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.709 1.171 -1.530 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.573 1.763 -0.125 1.00 10.00 H new ATOM 0 HD1 TRP A 22 6.976 2.476 -3.785 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.106 4.698 -4.471 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.719 3.313 0.439 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.963 6.574 -3.302 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 11.156 5.320 0.629 1.00 10.00 H new ATOM 0 HH2 TRP A 22 11.285 6.951 -1.235 1.00 10.00 H new ATOM 373 N LEU A 23 9.590 0.434 0.906 1.00 10.00 N ATOM 374 CA LEU A 23 10.652 0.583 1.949 1.00 10.00 C ATOM 375 C LEU A 23 11.698 -0.531 1.801 1.00 10.00 C ATOM 376 O LEU A 23 12.886 -0.294 1.916 1.00 10.00 O ATOM 377 CB LEU A 23 9.923 0.461 3.292 1.00 10.00 C ATOM 378 CG LEU A 23 9.738 1.851 3.905 1.00 10.00 C ATOM 379 CD1 LEU A 23 8.501 2.520 3.301 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.554 1.719 5.420 1.00 10.00 C ATOM 0 H LEU A 23 8.664 0.200 1.265 1.00 10.00 H new ATOM 0 HA LEU A 23 11.181 1.532 1.862 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.953 -0.016 3.149 1.00 10.00 H new ATOM 0 HB3 LEU A 23 10.493 -0.174 3.970 1.00 10.00 H new ATOM 0 HG LEU A 23 10.618 2.458 3.694 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.372 3.510 3.739 1.00 10.00 H new ATOM 0 HD12 LEU A 23 8.629 2.615 2.223 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.620 1.913 3.510 1.00 10.00 H new ATOM 0 HD21 LEU A 23 9.422 2.708 5.858 1.00 10.00 H new ATOM 0 HD22 LEU A 23 8.674 1.110 5.628 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.434 1.245 5.853 1.00 10.00 H new ATOM 392 N LYS A 24 11.263 -1.744 1.537 1.00 10.00 N ATOM 393 CA LYS A 24 12.229 -2.875 1.372 1.00 10.00 C ATOM 394 C LYS A 24 13.097 -2.646 0.129 1.00 10.00 C ATOM 395 O LYS A 24 14.292 -2.870 0.152 1.00 10.00 O ATOM 396 CB LYS A 24 11.364 -4.127 1.200 1.00 10.00 C ATOM 397 CG LYS A 24 11.022 -4.707 2.576 1.00 10.00 C ATOM 398 CD LYS A 24 10.365 -6.081 2.405 1.00 10.00 C ATOM 399 CE LYS A 24 11.447 -7.168 2.357 1.00 10.00 C ATOM 400 NZ LYS A 24 10.956 -8.165 1.360 1.00 10.00 N ATOM 0 H LYS A 24 10.281 -1.997 1.429 1.00 10.00 H new ATOM 0 HA LYS A 24 12.904 -2.967 2.223 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.450 -3.879 0.661 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.894 -4.869 0.603 1.00 10.00 H new ATOM 0 HG2 LYS A 24 11.926 -4.797 3.179 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.349 -4.035 3.108 1.00 10.00 H new ATOM 0 HD2 LYS A 24 9.680 -6.273 3.231 1.00 10.00 H new ATOM 0 HD3 LYS A 24 9.774 -6.101 1.489 1.00 10.00 H new ATOM 0 HE2 LYS A 24 12.409 -6.753 2.058 1.00 10.00 H new ATOM 0 HE3 LYS A 24 11.588 -7.627 3.336 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 11.646 -8.939 1.274 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 10.042 -8.549 1.674 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 10.838 -7.703 0.436 1.00 10.00 H new ATOM 414 N ALA A 25 12.505 -2.194 -0.950 1.00 10.00 N ATOM 415 CA ALA A 25 13.290 -1.937 -2.197 1.00 10.00 C ATOM 416 C ALA A 25 14.339 -0.843 -1.953 1.00 10.00 C ATOM 417 O ALA A 25 15.432 -0.892 -2.482 1.00 10.00 O ATOM 418 CB ALA A 25 12.260 -1.470 -3.228 1.00 10.00 C ATOM 0 H ALA A 25 11.508 -1.991 -1.020 1.00 10.00 H new ATOM 0 HA ALA A 25 13.829 -2.823 -2.531 1.00 10.00 H new ATOM 0 HB1 ALA A 25 12.761 -1.261 -4.173 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.515 -2.251 -3.377 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.770 -0.565 -2.869 1.00 10.00 H new ATOM 424 N LYS A 26 14.012 0.141 -1.149 1.00 10.00 N ATOM 425 CA LYS A 26 14.986 1.240 -0.860 1.00 10.00 C ATOM 426 C LYS A 26 16.038 0.773 0.156 1.00 10.00 C ATOM 427 O LYS A 26 17.193 1.150 0.078 1.00 10.00 O ATOM 428 CB LYS A 26 14.144 2.377 -0.273 1.00 10.00 C ATOM 429 CG LYS A 26 13.515 3.191 -1.408 1.00 10.00 C ATOM 430 CD LYS A 26 14.398 4.401 -1.723 1.00 10.00 C ATOM 431 CE LYS A 26 14.195 5.480 -0.652 1.00 10.00 C ATOM 432 NZ LYS A 26 14.374 6.777 -1.364 1.00 10.00 N ATOM 0 H LYS A 26 13.111 0.230 -0.680 1.00 10.00 H new ATOM 0 HA LYS A 26 15.527 1.551 -1.754 1.00 10.00 H new ATOM 0 HB2 LYS A 26 13.365 1.970 0.371 1.00 10.00 H new ATOM 0 HB3 LYS A 26 14.767 3.021 0.348 1.00 10.00 H new ATOM 0 HG2 LYS A 26 13.403 2.569 -2.296 1.00 10.00 H new ATOM 0 HG3 LYS A 26 12.516 3.521 -1.122 1.00 10.00 H new ATOM 0 HD2 LYS A 26 15.445 4.101 -1.757 1.00 10.00 H new ATOM 0 HD3 LYS A 26 14.149 4.799 -2.707 1.00 10.00 H new ATOM 0 HE2 LYS A 26 13.203 5.410 -0.205 1.00 10.00 H new ATOM 0 HE3 LYS A 26 14.917 5.372 0.157 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 14.249 7.562 -0.693 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 15.329 6.820 -1.773 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 13.669 6.856 -2.124 1.00 10.00 H new