USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 88 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 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 300 N ARG A 20 -1.984 -0.194 -1.714 1.00 0.00 N ATOM 301 CA ARG A 20 -2.105 0.179 -0.257 1.00 0.00 C ATOM 302 C ARG A 20 -3.562 0.565 0.025 1.00 0.00 C ATOM 303 O ARG A 20 -4.271 -0.101 0.751 1.00 0.00 O ATOM 304 CB ARG A 20 -1.221 1.414 0.013 1.00 0.00 C ATOM 305 CG ARG A 20 0.224 1.176 -0.442 1.00 0.00 C ATOM 306 CD ARG A 20 1.223 1.891 0.488 1.00 0.00 C ATOM 307 NE ARG A 20 0.787 3.303 0.765 1.00 0.00 N ATOM 308 CZ ARG A 20 0.947 4.245 -0.133 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.152 4.649 -0.454 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.104 4.783 -0.703 1.00 0.00 N ATOM 0 HA ARG A 20 -1.797 -0.656 0.372 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.631 2.278 -0.509 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.235 1.648 1.077 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.434 0.106 -0.453 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.351 1.536 -1.463 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.308 1.343 1.426 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.212 1.895 0.030 1.00 0.00 H new ATOM 0 HE ARG A 20 0.361 3.531 1.663 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.967 4.230 -0.005 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.275 5.382 -1.153 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.040 4.468 -0.447 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.014 5.516 -1.402 1.00 0.00 H new ATOM 324 N VAL A 21 -3.980 1.633 -0.608 1.00 0.00 N ATOM 325 CA VAL A 21 -5.380 2.162 -0.524 1.00 0.00 C ATOM 326 C VAL A 21 -6.391 1.050 -0.885 1.00 0.00 C ATOM 327 O VAL A 21 -7.432 0.989 -0.290 1.00 0.00 O ATOM 328 CB VAL A 21 -5.492 3.317 -1.556 1.00 0.00 C ATOM 329 CG1 VAL A 21 -5.059 2.813 -2.897 1.00 0.00 C ATOM 330 CG2 VAL A 21 -6.925 3.829 -1.680 1.00 0.00 C ATOM 0 H VAL A 21 -3.374 2.189 -1.212 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.600 2.510 0.485 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.859 4.135 -1.213 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.134 3.617 -3.629 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.026 2.469 -2.840 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.701 1.986 -3.199 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.961 4.636 -2.411 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.575 3.016 -2.004 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.264 4.200 -0.713 1.00 0.00 H new ATOM 340 N GLU A 22 -6.084 0.185 -1.854 1.00 0.00 N ATOM 341 CA GLU A 22 -7.037 -0.916 -2.247 1.00 0.00 C ATOM 342 C GLU A 22 -7.330 -1.837 -1.050 1.00 0.00 C ATOM 343 O GLU A 22 -8.405 -2.373 -0.950 1.00 0.00 O ATOM 344 CB GLU A 22 -6.468 -1.714 -3.422 1.00 0.00 C ATOM 345 CG GLU A 22 -7.064 -1.145 -4.719 1.00 0.00 C ATOM 346 CD GLU A 22 -8.320 -1.937 -5.127 1.00 0.00 C ATOM 347 OE1 GLU A 22 -9.222 -2.075 -4.305 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.371 -2.376 -6.262 1.00 0.00 O ATOM 0 H GLU A 22 -5.212 0.202 -2.383 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.978 -0.464 -2.560 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.380 -1.643 -3.439 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.716 -2.770 -3.320 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.319 -0.094 -4.579 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.323 -1.190 -5.517 1.00 0.00 H new ATOM 355 N TRP A 23 -6.406 -1.964 -0.116 1.00 0.00 N ATOM 356 CA TRP A 23 -6.649 -2.775 1.131 1.00 0.00 C ATOM 357 C TRP A 23 -7.841 -2.146 1.872 1.00 0.00 C ATOM 358 O TRP A 23 -8.808 -2.798 2.217 1.00 0.00 O ATOM 359 CB TRP A 23 -5.388 -2.632 2.016 1.00 0.00 C ATOM 360 CG TRP A 23 -5.468 -3.437 3.276 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.699 -4.482 3.483 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.267 -3.269 4.489 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.976 -5.037 4.716 1.00 0.00 N ATOM 364 CE2 TRP A 23 -5.940 -4.318 5.382 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.235 -2.348 4.895 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -6.553 -4.441 6.629 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -7.851 -2.461 6.147 1.00 0.00 C ATOM 368 CH2 TRP A 23 -7.515 -3.507 7.013 1.00 0.00 C ATOM 0 H TRP A 23 -5.482 -1.534 -0.166 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.852 -3.821 0.903 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.513 -2.944 1.446 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.245 -1.582 2.270 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.958 -4.853 2.790 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.524 -5.873 5.086 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.512 -1.539 4.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.285 -5.252 7.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.592 -1.735 6.447 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.999 -3.591 7.975 1.00 0.00 H new ATOM 379 N LEU A 24 -7.717 -0.864 2.098 1.00 0.00 N ATOM 380 CA LEU A 24 -8.741 -0.035 2.818 1.00 0.00 C ATOM 381 C LEU A 24 -9.987 0.136 1.932 1.00 0.00 C ATOM 382 O LEU A 24 -11.103 -0.088 2.369 1.00 0.00 O ATOM 383 CB LEU A 24 -8.116 1.358 3.109 1.00 0.00 C ATOM 384 CG LEU A 24 -6.943 1.320 4.132 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.352 0.592 5.412 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.696 0.641 3.527 1.00 0.00 C ATOM 0 H LEU A 24 -6.904 -0.327 1.797 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.035 -0.522 3.748 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.756 1.787 2.174 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.893 2.023 3.486 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.696 2.353 4.377 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.513 0.581 6.108 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.197 1.107 5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.638 -0.432 5.172 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.894 0.630 4.265 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.941 -0.382 3.242 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.371 1.195 2.647 1.00 0.00 H new ATOM 398 N ARG A 25 -9.778 0.526 0.692 1.00 0.00 N ATOM 399 CA ARG A 25 -10.899 0.726 -0.294 1.00 0.00 C ATOM 400 C ARG A 25 -11.681 -0.592 -0.485 1.00 0.00 C ATOM 401 O ARG A 25 -12.895 -0.598 -0.397 1.00 0.00 O ATOM 402 CB ARG A 25 -10.305 1.187 -1.635 1.00 0.00 C ATOM 403 CG ARG A 25 -11.421 1.522 -2.634 1.00 0.00 C ATOM 404 CD ARG A 25 -10.807 2.025 -3.947 1.00 0.00 C ATOM 405 NE ARG A 25 -10.050 0.915 -4.606 1.00 0.00 N ATOM 406 CZ ARG A 25 -10.461 0.403 -5.739 1.00 0.00 C ATOM 407 NH1 ARG A 25 -11.564 -0.306 -5.777 1.00 0.00 N ATOM 408 NH2 ARG A 25 -9.752 0.584 -6.827 1.00 0.00 N ATOM 0 H ARG A 25 -8.852 0.719 0.311 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.587 1.483 0.082 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.675 2.063 -1.478 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.666 0.404 -2.044 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.031 0.639 -2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.081 2.282 -2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.591 2.388 -4.611 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.142 2.866 -3.750 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.203 0.553 -4.167 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.102 -0.459 -4.924 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.884 -0.705 -6.660 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.886 1.121 -6.788 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.067 0.188 -7.713 1.00 0.00 H new ATOM 422 N LYS A 26 -10.990 -1.705 -0.712 1.00 0.00 N ATOM 423 CA LYS A 26 -11.683 -3.033 -0.875 1.00 0.00 C ATOM 424 C LYS A 26 -12.277 -3.486 0.481 1.00 0.00 C ATOM 425 O LYS A 26 -13.226 -4.240 0.504 1.00 0.00 O ATOM 426 CB LYS A 26 -10.695 -4.090 -1.392 1.00 0.00 C ATOM 427 CG LYS A 26 -11.461 -5.238 -2.068 1.00 0.00 C ATOM 428 CD LYS A 26 -10.850 -6.587 -1.665 1.00 0.00 C ATOM 429 CE LYS A 26 -11.468 -7.074 -0.343 1.00 0.00 C ATOM 430 NZ LYS A 26 -12.102 -8.417 -0.539 1.00 0.00 N ATOM 0 H LYS A 26 -9.974 -1.743 -0.790 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.489 -2.922 -1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.002 -3.637 -2.101 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.098 -4.477 -0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.512 -5.205 -1.779 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.424 -5.122 -3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.025 -7.323 -2.450 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.770 -6.488 -1.556 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.699 -7.134 0.427 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.213 -6.358 0.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.517 -8.739 0.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.848 -8.347 -1.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.381 -9.099 -0.852 1.00 0.00 H new ATOM 444 N LYS A 27 -11.746 -3.007 1.605 1.00 0.00 N ATOM 445 CA LYS A 27 -12.317 -3.372 2.952 1.00 0.00 C ATOM 446 C LYS A 27 -13.772 -2.850 3.043 1.00 0.00 C ATOM 447 O LYS A 27 -14.617 -3.480 3.652 1.00 0.00 O ATOM 448 CB LYS A 27 -11.465 -2.738 4.072 1.00 0.00 C ATOM 449 CG LYS A 27 -11.009 -3.810 5.066 1.00 0.00 C ATOM 450 CD LYS A 27 -9.930 -4.696 4.428 1.00 0.00 C ATOM 451 CE LYS A 27 -9.521 -5.804 5.404 1.00 0.00 C ATOM 452 NZ LYS A 27 -10.464 -6.958 5.288 1.00 0.00 N ATOM 0 H LYS A 27 -10.942 -2.380 1.639 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.307 -4.455 3.071 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.597 -2.240 3.640 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.045 -1.974 4.591 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.617 -3.338 5.967 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.859 -4.421 5.370 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.307 -5.134 3.504 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.061 -4.093 4.164 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.504 -6.132 5.190 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.525 -5.421 6.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.181 -7.706 5.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.429 -6.642 5.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.439 -7.330 4.317 1.00 0.00 H new