USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 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+ -174:sc= 0.0557 (180deg=0.051) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 0.527 (180deg=0.186) USER MOD ----------------------------------------------------------------- ATOM 300 N ARG A 20 -1.746 -0.004 -1.668 1.00 0.00 N ATOM 301 CA ARG A 20 -2.338 -0.099 -0.284 1.00 0.00 C ATOM 302 C ARG A 20 -3.841 0.170 -0.320 1.00 0.00 C ATOM 303 O ARG A 20 -4.627 -0.622 0.132 1.00 0.00 O ATOM 304 CB ARG A 20 -1.721 1.019 0.560 1.00 0.00 C ATOM 305 CG ARG A 20 -2.282 1.011 1.994 1.00 0.00 C ATOM 306 CD ARG A 20 -2.085 -0.366 2.650 1.00 0.00 C ATOM 307 NE ARG A 20 -2.276 -0.253 4.132 1.00 0.00 N ATOM 308 CZ ARG A 20 -3.001 -1.135 4.779 1.00 0.00 C ATOM 309 NH1 ARG A 20 -2.613 -2.385 4.841 1.00 0.00 N ATOM 310 NH2 ARG A 20 -4.106 -0.759 5.376 1.00 0.00 N ATOM 0 HA ARG A 20 -2.144 -1.094 0.116 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.638 0.900 0.590 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.923 1.983 0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.784 1.777 2.589 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.343 1.262 1.976 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.795 -1.082 2.236 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.087 -0.744 2.430 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.839 0.515 4.642 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.747 -2.673 4.386 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.177 -3.070 5.344 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -4.400 0.217 5.337 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -4.672 -1.442 5.880 1.00 0.00 H new ATOM 324 N VAL A 21 -4.188 1.328 -0.835 1.00 0.00 N ATOM 325 CA VAL A 21 -5.602 1.826 -0.963 1.00 0.00 C ATOM 326 C VAL A 21 -6.597 0.695 -1.322 1.00 0.00 C ATOM 327 O VAL A 21 -7.691 0.696 -0.824 1.00 0.00 O ATOM 328 CB VAL A 21 -5.599 2.898 -2.076 1.00 0.00 C ATOM 329 CG1 VAL A 21 -4.856 2.335 -3.260 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.019 3.279 -2.514 1.00 0.00 C ATOM 0 H VAL A 21 -3.501 1.991 -1.195 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.932 2.232 -0.007 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.121 3.798 -1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.838 3.072 -4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.834 2.093 -2.967 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.357 1.432 -3.608 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.968 4.035 -3.297 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.531 2.396 -2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.568 3.677 -1.661 1.00 0.00 H new ATOM 340 N GLU A 22 -6.218 -0.252 -2.175 1.00 0.00 N ATOM 341 CA GLU A 22 -7.156 -1.381 -2.556 1.00 0.00 C ATOM 342 C GLU A 22 -7.524 -2.208 -1.303 1.00 0.00 C ATOM 343 O GLU A 22 -8.663 -2.593 -1.132 1.00 0.00 O ATOM 344 CB GLU A 22 -6.510 -2.266 -3.628 1.00 0.00 C ATOM 345 CG GLU A 22 -7.183 -1.963 -4.977 1.00 0.00 C ATOM 346 CD GLU A 22 -8.387 -2.896 -5.204 1.00 0.00 C ATOM 347 OE1 GLU A 22 -9.260 -2.951 -4.345 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.429 -3.526 -6.246 1.00 0.00 O ATOM 0 H GLU A 22 -5.302 -0.290 -2.621 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.072 -0.961 -2.970 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.439 -2.071 -3.686 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.629 -3.319 -3.373 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.512 -0.924 -5.000 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.462 -2.087 -5.785 1.00 0.00 H new ATOM 355 N TRP A 23 -6.567 -2.402 -0.407 1.00 0.00 N ATOM 356 CA TRP A 23 -6.795 -3.107 0.913 1.00 0.00 C ATOM 357 C TRP A 23 -7.976 -2.425 1.624 1.00 0.00 C ATOM 358 O TRP A 23 -8.945 -3.047 2.017 1.00 0.00 O ATOM 359 CB TRP A 23 -5.518 -2.863 1.753 1.00 0.00 C ATOM 360 CG TRP A 23 -5.526 -3.555 3.076 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.730 -4.567 3.337 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.262 -3.285 4.308 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.929 -5.007 4.630 1.00 0.00 N ATOM 364 CE2 TRP A 23 -5.868 -4.238 5.277 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.224 -2.341 4.676 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -6.409 -4.249 6.560 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -7.769 -2.342 5.966 1.00 0.00 C ATOM 368 CH2 TRP A 23 -7.363 -3.294 6.906 1.00 0.00 C ATOM 0 H TRP A 23 -5.606 -2.089 -0.543 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.002 -4.169 0.781 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.651 -3.197 1.184 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.400 -1.792 1.915 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.023 -4.993 2.641 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.443 -5.799 5.051 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.551 -1.603 3.958 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.093 -4.990 7.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.508 -1.602 6.237 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.788 -3.289 7.899 1.00 0.00 H new ATOM 379 N LEU A 24 -7.846 -1.127 1.760 1.00 0.00 N ATOM 380 CA LEU A 24 -8.869 -0.254 2.428 1.00 0.00 C ATOM 381 C LEU A 24 -10.128 -0.199 1.553 1.00 0.00 C ATOM 382 O LEU A 24 -11.231 -0.367 2.045 1.00 0.00 O ATOM 383 CB LEU A 24 -8.288 1.176 2.594 1.00 0.00 C ATOM 384 CG LEU A 24 -7.079 1.253 3.573 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.427 0.626 4.924 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.834 0.557 2.981 1.00 0.00 C ATOM 0 H LEU A 24 -7.034 -0.613 1.419 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.122 -0.659 3.408 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.977 1.548 1.618 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.076 1.839 2.951 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.850 2.308 3.722 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.566 0.693 5.589 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.269 1.159 5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.695 -0.421 4.781 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.007 0.628 3.688 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.060 -0.492 2.790 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.555 1.044 2.046 1.00 0.00 H new ATOM 398 N ARG A 25 -9.951 0.017 0.256 1.00 0.00 N ATOM 399 CA ARG A 25 -11.111 0.061 -0.714 1.00 0.00 C ATOM 400 C ARG A 25 -11.972 -1.221 -0.567 1.00 0.00 C ATOM 401 O ARG A 25 -13.185 -1.151 -0.576 1.00 0.00 O ATOM 402 CB ARG A 25 -10.562 0.165 -2.151 1.00 0.00 C ATOM 403 CG ARG A 25 -11.713 0.328 -3.157 1.00 0.00 C ATOM 404 CD ARG A 25 -12.040 -1.029 -3.794 1.00 0.00 C ATOM 405 NE ARG A 25 -12.216 -0.861 -5.269 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.293 -1.287 -6.093 1.00 0.00 C ATOM 407 NH1 ARG A 25 -10.241 -0.542 -6.334 1.00 0.00 N ATOM 408 NH2 ARG A 25 -11.422 -2.456 -6.668 1.00 0.00 N ATOM 0 H ARG A 25 -9.039 0.166 -0.175 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.736 0.928 -0.498 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.882 1.014 -2.226 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.985 -0.728 -2.391 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.594 0.726 -2.654 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.435 1.045 -3.929 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.239 -1.740 -3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.949 -1.439 -3.354 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.057 -0.414 -5.634 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.144 0.366 -5.880 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.519 -0.871 -6.976 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.241 -3.033 -6.473 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.704 -2.790 -7.311 1.00 0.00 H new ATOM 422 N LYS A 26 -11.337 -2.374 -0.407 1.00 0.00 N ATOM 423 CA LYS A 26 -12.072 -3.677 -0.223 1.00 0.00 C ATOM 424 C LYS A 26 -12.830 -3.652 1.126 1.00 0.00 C ATOM 425 O LYS A 26 -13.983 -4.041 1.192 1.00 0.00 O ATOM 426 CB LYS A 26 -11.041 -4.830 -0.214 1.00 0.00 C ATOM 427 CG LYS A 26 -11.654 -6.159 -0.714 1.00 0.00 C ATOM 428 CD LYS A 26 -12.756 -6.689 0.232 1.00 0.00 C ATOM 429 CE LYS A 26 -12.247 -6.830 1.682 1.00 0.00 C ATOM 430 NZ LYS A 26 -13.408 -6.788 2.626 1.00 0.00 N ATOM 0 H LYS A 26 -10.321 -2.463 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.785 -3.822 -1.034 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.192 -4.563 -0.844 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.657 -4.965 0.797 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.073 -6.012 -1.710 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.867 -6.907 -0.807 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -13.610 -6.012 0.211 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.108 -7.657 -0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.704 -7.768 1.798 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.548 -6.026 1.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.059 -6.781 3.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.967 -5.928 2.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -14.006 -7.626 2.478 1.00 0.00 H new ATOM 444 N LYS A 27 -12.179 -3.196 2.195 1.00 0.00 N ATOM 445 CA LYS A 27 -12.830 -3.136 3.556 1.00 0.00 C ATOM 446 C LYS A 27 -14.148 -2.345 3.482 1.00 0.00 C ATOM 447 O LYS A 27 -15.198 -2.881 3.789 1.00 0.00 O ATOM 448 CB LYS A 27 -11.869 -2.467 4.559 1.00 0.00 C ATOM 449 CG LYS A 27 -11.121 -3.533 5.370 1.00 0.00 C ATOM 450 CD LYS A 27 -10.176 -4.327 4.460 1.00 0.00 C ATOM 451 CE LYS A 27 -9.552 -5.489 5.236 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.513 -6.160 4.397 1.00 0.00 N ATOM 0 H LYS A 27 -11.216 -2.861 2.174 1.00 0.00 H new ATOM 0 HA LYS A 27 -13.051 -4.150 3.890 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -11.156 -1.839 4.026 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -12.428 -1.815 5.230 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.553 -3.059 6.170 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.835 -4.208 5.842 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.723 -4.708 3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.393 -3.673 4.077 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.105 -5.122 6.160 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.323 -6.206 5.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.434 -7.159 4.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.784 -6.100 3.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.597 -5.688 4.536 1.00 0.00 H new