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= 0.456 (180deg=0.447) USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0288) USER MOD ----------------------------------------------------------------- ATOM 300 N ARG A 20 -1.823 0.254 -1.516 1.00 0.00 N ATOM 301 CA ARG A 20 -2.339 0.300 -0.120 1.00 0.00 C ATOM 302 C ARG A 20 -3.857 0.471 -0.124 1.00 0.00 C ATOM 303 O ARG A 20 -4.553 -0.167 0.642 1.00 0.00 O ATOM 304 CB ARG A 20 -1.716 1.505 0.605 1.00 0.00 C ATOM 305 CG ARG A 20 -1.870 1.355 2.123 1.00 0.00 C ATOM 306 CD ARG A 20 -0.698 0.542 2.702 1.00 0.00 C ATOM 307 NE ARG A 20 -0.824 -0.899 2.314 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.518 -1.725 3.051 1.00 0.00 C ATOM 309 NH1 ARG A 20 -2.811 -1.836 2.869 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.916 -2.442 3.969 1.00 0.00 N ATOM 0 HA ARG A 20 -2.078 -0.630 0.385 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.660 1.587 0.347 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.197 2.425 0.274 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.905 2.339 2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.813 0.860 2.352 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.247 0.943 2.336 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.684 0.634 3.788 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.365 -1.238 1.469 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -3.275 -1.278 2.152 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -3.353 -2.481 3.444 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.091 -2.354 4.106 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.455 -3.088 4.546 1.00 0.00 H new ATOM 324 N VAL A 21 -4.354 1.358 -0.962 1.00 0.00 N ATOM 325 CA VAL A 21 -5.833 1.654 -1.018 1.00 0.00 C ATOM 326 C VAL A 21 -6.644 0.442 -1.406 1.00 0.00 C ATOM 327 O VAL A 21 -7.766 0.319 -0.971 1.00 0.00 O ATOM 328 CB VAL A 21 -6.155 2.800 -2.005 1.00 0.00 C ATOM 329 CG1 VAL A 21 -5.089 3.838 -1.894 1.00 0.00 C ATOM 330 CG2 VAL A 21 -6.290 2.319 -3.465 1.00 0.00 C ATOM 0 H VAL A 21 -3.791 1.898 -1.619 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.109 1.958 -0.008 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.126 3.215 -1.734 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.302 4.654 -2.585 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.061 4.223 -0.875 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.124 3.396 -2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.516 3.169 -4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.354 1.860 -3.785 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.095 1.587 -3.534 1.00 0.00 H new ATOM 340 N GLU A 22 -6.113 -0.433 -2.237 1.00 0.00 N ATOM 341 CA GLU A 22 -6.911 -1.614 -2.649 1.00 0.00 C ATOM 342 C GLU A 22 -7.371 -2.403 -1.390 1.00 0.00 C ATOM 343 O GLU A 22 -8.408 -3.020 -1.395 1.00 0.00 O ATOM 344 CB GLU A 22 -6.118 -2.519 -3.615 1.00 0.00 C ATOM 345 CG GLU A 22 -4.909 -3.168 -2.907 1.00 0.00 C ATOM 346 CD GLU A 22 -5.275 -4.563 -2.358 1.00 0.00 C ATOM 347 OE1 GLU A 22 -5.689 -5.409 -3.138 1.00 0.00 O ATOM 348 OE2 GLU A 22 -5.133 -4.764 -1.162 1.00 0.00 O ATOM 0 H GLU A 22 -5.176 -0.373 -2.636 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.793 -1.267 -3.187 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.773 -3.297 -4.009 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.772 -1.932 -4.466 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.077 -3.255 -3.606 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.574 -2.528 -2.091 1.00 0.00 H new ATOM 355 N TRP A 23 -6.599 -2.332 -0.313 1.00 0.00 N ATOM 356 CA TRP A 23 -6.945 -3.003 0.981 1.00 0.00 C ATOM 357 C TRP A 23 -8.092 -2.239 1.655 1.00 0.00 C ATOM 358 O TRP A 23 -9.116 -2.797 1.990 1.00 0.00 O ATOM 359 CB TRP A 23 -5.697 -2.907 1.891 1.00 0.00 C ATOM 360 CG TRP A 23 -5.871 -3.666 3.170 1.00 0.00 C ATOM 361 CD1 TRP A 23 -5.203 -4.768 3.426 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.680 -3.396 4.356 1.00 0.00 C ATOM 363 NE1 TRP A 23 -5.565 -5.265 4.663 1.00 0.00 N ATOM 364 CE2 TRP A 23 -6.479 -4.444 5.282 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.567 -2.383 4.706 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -7.139 -4.474 6.512 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -8.229 -2.397 5.936 1.00 0.00 C ATOM 368 CH2 TRP A 23 -8.020 -3.442 6.839 1.00 0.00 C ATOM 0 H TRP A 23 -5.718 -1.818 -0.288 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.243 -4.038 0.813 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.829 -3.293 1.357 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.493 -1.860 2.116 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.477 -5.219 2.766 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.202 -6.129 5.065 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.747 -1.572 4.015 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.970 -5.287 7.203 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.906 -1.595 6.190 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.538 -3.451 7.787 1.00 0.00 H new ATOM 379 N LEU A 24 -7.861 -0.966 1.879 1.00 0.00 N ATOM 380 CA LEU A 24 -8.842 -0.059 2.582 1.00 0.00 C ATOM 381 C LEU A 24 -10.098 0.108 1.733 1.00 0.00 C ATOM 382 O LEU A 24 -11.189 -0.152 2.201 1.00 0.00 O ATOM 383 CB LEU A 24 -8.182 1.322 2.836 1.00 0.00 C ATOM 384 CG LEU A 24 -7.014 1.268 3.865 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.447 0.575 5.154 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.794 0.535 3.282 1.00 0.00 C ATOM 0 H LEU A 24 -7.001 -0.497 1.594 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.122 -0.503 3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.807 1.717 1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.940 2.019 3.194 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.738 2.298 4.089 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.611 0.552 5.853 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.278 1.122 5.600 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.761 -0.445 4.931 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.995 0.513 4.023 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.074 -0.485 3.019 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.448 1.057 2.390 1.00 0.00 H new ATOM 398 N ARG A 25 -9.943 0.516 0.492 1.00 0.00 N ATOM 399 CA ARG A 25 -11.125 0.680 -0.437 1.00 0.00 C ATOM 400 C ARG A 25 -11.913 -0.656 -0.532 1.00 0.00 C ATOM 401 O ARG A 25 -13.130 -0.652 -0.472 1.00 0.00 O ATOM 402 CB ARG A 25 -10.620 1.095 -1.833 1.00 0.00 C ATOM 403 CG ARG A 25 -11.801 1.390 -2.776 1.00 0.00 C ATOM 404 CD ARG A 25 -11.933 0.269 -3.820 1.00 0.00 C ATOM 405 NE ARG A 25 -13.055 -0.651 -3.445 1.00 0.00 N ATOM 406 CZ ARG A 25 -13.248 -1.764 -4.106 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.377 -2.740 -4.016 1.00 0.00 N ATOM 408 NH2 ARG A 25 -14.316 -1.900 -4.852 1.00 0.00 N ATOM 0 H ARG A 25 -9.041 0.746 0.074 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.790 1.451 -0.048 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.987 1.978 -1.748 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.003 0.300 -2.253 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.724 1.474 -2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.648 2.347 -3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -12.117 0.698 -4.805 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.000 -0.290 -3.885 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.672 -0.408 -2.670 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.549 -2.632 -3.431 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.528 -3.607 -4.531 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.993 -1.140 -4.916 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.470 -2.766 -5.369 1.00 0.00 H new ATOM 422 N LYS A 26 -11.224 -1.790 -0.656 1.00 0.00 N ATOM 423 CA LYS A 26 -11.924 -3.130 -0.728 1.00 0.00 C ATOM 424 C LYS A 26 -12.596 -3.424 0.625 1.00 0.00 C ATOM 425 O LYS A 26 -13.762 -3.760 0.668 1.00 0.00 O ATOM 426 CB LYS A 26 -10.892 -4.219 -1.056 1.00 0.00 C ATOM 427 CG LYS A 26 -11.532 -5.610 -1.125 1.00 0.00 C ATOM 428 CD LYS A 26 -10.495 -6.620 -1.649 1.00 0.00 C ATOM 429 CE LYS A 26 -9.330 -6.767 -0.649 1.00 0.00 C ATOM 430 NZ LYS A 26 -8.113 -6.061 -1.166 1.00 0.00 N ATOM 0 H LYS A 26 -10.207 -1.839 -0.710 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.686 -3.114 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.414 -3.991 -2.009 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.109 -4.217 -0.298 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.884 -5.911 -0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.402 -5.591 -1.781 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.970 -7.588 -1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.113 -6.290 -2.615 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.616 -6.353 0.318 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.108 -7.822 -0.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.308 -6.251 -0.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.893 -6.404 -2.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.293 -5.037 -1.198 1.00 0.00 H new ATOM 444 N LYS A 27 -11.864 -3.264 1.720 1.00 0.00 N ATOM 445 CA LYS A 27 -12.439 -3.490 3.095 1.00 0.00 C ATOM 446 C LYS A 27 -13.626 -2.531 3.334 1.00 0.00 C ATOM 447 O LYS A 27 -14.569 -2.884 4.017 1.00 0.00 O ATOM 448 CB LYS A 27 -11.348 -3.252 4.154 1.00 0.00 C ATOM 449 CG LYS A 27 -10.448 -4.492 4.251 1.00 0.00 C ATOM 450 CD LYS A 27 -11.113 -5.554 5.140 1.00 0.00 C ATOM 451 CE LYS A 27 -10.953 -6.940 4.501 1.00 0.00 C ATOM 452 NZ LYS A 27 -12.088 -7.203 3.563 1.00 0.00 N ATOM 0 H LYS A 27 -10.883 -2.984 1.714 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.796 -4.517 3.172 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.753 -2.378 3.888 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.805 -3.045 5.122 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.267 -4.899 3.256 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.478 -4.216 4.663 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.661 -5.546 6.132 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.170 -5.323 5.270 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.006 -6.995 3.964 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.925 -7.706 5.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.001 -8.163 3.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.989 -7.118 4.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.065 -6.511 2.787 1.00 0.00 H new