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+ 158:sc= -0.0312 (180deg=-0.282) USER MOD Single : A 27 LYS NZ :NH3+ -157:sc= 0.979 (180deg=0.548) USER MOD ----------------------------------------------------------------- ATOM 300 N ARG A 20 -1.772 0.096 -1.583 1.00 0.00 N ATOM 301 CA ARG A 20 -2.348 0.078 -0.194 1.00 0.00 C ATOM 302 C ARG A 20 -3.868 0.242 -0.235 1.00 0.00 C ATOM 303 O ARG A 20 -4.604 -0.587 0.253 1.00 0.00 O ATOM 304 CB ARG A 20 -1.791 1.301 0.532 1.00 0.00 C ATOM 305 CG ARG A 20 -2.264 1.333 1.987 1.00 0.00 C ATOM 306 CD ARG A 20 -1.678 0.147 2.771 1.00 0.00 C ATOM 307 NE ARG A 20 -1.483 0.527 4.207 1.00 0.00 N ATOM 308 CZ ARG A 20 -0.587 1.423 4.546 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.690 1.130 4.486 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.976 2.610 4.943 1.00 0.00 N ATOM 0 HA ARG A 20 -2.096 -0.864 0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.702 1.284 0.500 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.111 2.209 0.021 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.961 2.270 2.454 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.353 1.297 2.022 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.346 -0.711 2.701 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.726 -0.154 2.334 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.053 0.085 4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.987 0.205 4.176 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.386 1.827 4.750 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.970 2.833 4.987 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.284 3.311 5.208 1.00 0.00 H new ATOM 324 N VAL A 21 -4.290 1.353 -0.795 1.00 0.00 N ATOM 325 CA VAL A 21 -5.730 1.751 -0.933 1.00 0.00 C ATOM 326 C VAL A 21 -6.631 0.551 -1.295 1.00 0.00 C ATOM 327 O VAL A 21 -7.710 0.461 -0.787 1.00 0.00 O ATOM 328 CB VAL A 21 -5.800 2.821 -2.049 1.00 0.00 C ATOM 329 CG1 VAL A 21 -5.037 2.311 -3.237 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.244 3.111 -2.476 1.00 0.00 C ATOM 0 H VAL A 21 -3.649 2.043 -1.187 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.095 2.138 0.019 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.373 3.748 -1.665 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.073 3.050 -4.037 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.000 2.133 -2.954 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.484 1.379 -3.584 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.246 3.867 -3.261 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.703 2.197 -2.852 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.811 3.475 -1.619 1.00 0.00 H new ATOM 340 N GLU A 22 -6.189 -0.357 -2.158 1.00 0.00 N ATOM 341 CA GLU A 22 -7.035 -1.559 -2.545 1.00 0.00 C ATOM 342 C GLU A 22 -7.501 -2.314 -1.278 1.00 0.00 C ATOM 343 O GLU A 22 -8.635 -2.749 -1.195 1.00 0.00 O ATOM 344 CB GLU A 22 -6.217 -2.485 -3.450 1.00 0.00 C ATOM 345 CG GLU A 22 -6.126 -1.860 -4.852 1.00 0.00 C ATOM 346 CD GLU A 22 -7.384 -2.196 -5.667 1.00 0.00 C ATOM 347 OE1 GLU A 22 -7.573 -3.358 -5.996 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.142 -1.284 -5.946 1.00 0.00 O ATOM 0 H GLU A 22 -5.277 -0.317 -2.612 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.919 -1.221 -3.086 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.219 -2.630 -3.037 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.685 -3.468 -3.505 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.016 -0.779 -4.769 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.240 -2.232 -5.367 1.00 0.00 H new ATOM 355 N TRP A 23 -6.634 -2.401 -0.284 1.00 0.00 N ATOM 356 CA TRP A 23 -6.959 -3.040 1.043 1.00 0.00 C ATOM 357 C TRP A 23 -8.168 -2.322 1.666 1.00 0.00 C ATOM 358 O TRP A 23 -9.163 -2.925 2.003 1.00 0.00 O ATOM 359 CB TRP A 23 -5.728 -2.805 1.953 1.00 0.00 C ATOM 360 CG TRP A 23 -5.835 -3.486 3.282 1.00 0.00 C ATOM 361 CD1 TRP A 23 -5.061 -4.498 3.609 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.663 -3.210 4.456 1.00 0.00 C ATOM 363 NE1 TRP A 23 -5.362 -4.933 4.884 1.00 0.00 N ATOM 364 CE2 TRP A 23 -6.346 -4.162 5.455 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.648 -2.265 4.747 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -6.985 -4.166 6.695 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -8.291 -2.259 5.991 1.00 0.00 C ATOM 368 CH2 TRP A 23 -7.963 -3.209 6.965 1.00 0.00 C ATOM 0 H TRP A 23 -5.681 -2.042 -0.343 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.187 -4.100 0.928 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.834 -3.161 1.441 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.601 -1.734 2.111 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.301 -4.926 2.973 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.912 -5.725 5.343 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.918 -1.529 4.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.725 -4.904 7.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.046 -1.516 6.200 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.465 -3.201 7.921 1.00 0.00 H new ATOM 379 N LEU A 24 -8.025 -1.027 1.815 1.00 0.00 N ATOM 380 CA LEU A 24 -9.076 -0.137 2.434 1.00 0.00 C ATOM 381 C LEU A 24 -10.288 -0.042 1.497 1.00 0.00 C ATOM 382 O LEU A 24 -11.412 -0.242 1.917 1.00 0.00 O ATOM 383 CB LEU A 24 -8.476 1.278 2.646 1.00 0.00 C ATOM 384 CG LEU A 24 -7.321 1.327 3.692 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.762 0.707 5.018 1.00 0.00 C ATOM 386 CD2 LEU A 24 -6.057 0.603 3.177 1.00 0.00 C ATOM 0 H LEU A 24 -7.188 -0.524 1.521 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.393 -0.553 3.390 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.104 1.650 1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.270 1.954 2.964 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.076 2.377 3.851 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.940 0.752 5.732 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.616 1.259 5.412 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.046 -0.333 4.857 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.273 0.658 3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.293 -0.442 2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.712 1.081 2.261 1.00 0.00 H new ATOM 398 N ARG A 25 -10.043 0.243 0.234 1.00 0.00 N ATOM 399 CA ARG A 25 -11.135 0.339 -0.807 1.00 0.00 C ATOM 400 C ARG A 25 -11.980 -0.964 -0.810 1.00 0.00 C ATOM 401 O ARG A 25 -13.186 -0.913 -0.966 1.00 0.00 O ATOM 402 CB ARG A 25 -10.468 0.587 -2.181 1.00 0.00 C ATOM 403 CG ARG A 25 -11.454 0.386 -3.350 1.00 0.00 C ATOM 404 CD ARG A 25 -10.818 -0.529 -4.406 1.00 0.00 C ATOM 405 NE ARG A 25 -10.536 -1.880 -3.814 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.187 -2.932 -4.229 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.439 -3.103 -3.884 1.00 0.00 N ATOM 408 NH2 ARG A 25 -10.581 -3.812 -4.988 1.00 0.00 N ATOM 0 H ARG A 25 -9.107 0.418 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.812 1.164 -0.583 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.071 1.602 -2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.622 -0.090 -2.300 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.382 -0.053 -2.985 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.709 1.348 -3.794 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.486 -0.630 -5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.894 -0.084 -4.775 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.831 -1.976 -3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.903 -2.414 -3.292 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.949 -3.925 -4.207 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.605 -3.673 -5.251 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.085 -4.636 -5.315 1.00 0.00 H new ATOM 422 N LYS A 26 -11.357 -2.113 -0.607 1.00 0.00 N ATOM 423 CA LYS A 26 -12.116 -3.408 -0.556 1.00 0.00 C ATOM 424 C LYS A 26 -12.714 -3.600 0.859 1.00 0.00 C ATOM 425 O LYS A 26 -13.801 -4.133 0.998 1.00 0.00 O ATOM 426 CB LYS A 26 -11.160 -4.570 -0.881 1.00 0.00 C ATOM 427 CG LYS A 26 -11.956 -5.832 -1.245 1.00 0.00 C ATOM 428 CD LYS A 26 -11.439 -7.032 -0.434 1.00 0.00 C ATOM 429 CE LYS A 26 -12.128 -7.086 0.941 1.00 0.00 C ATOM 430 NZ LYS A 26 -13.558 -7.502 0.791 1.00 0.00 N ATOM 0 H LYS A 26 -10.350 -2.204 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.925 -3.390 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.508 -4.292 -1.709 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.518 -4.772 -0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.015 -5.675 -1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.862 -6.036 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.628 -7.957 -0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.360 -6.954 -0.304 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.604 -7.788 1.590 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.075 -6.108 1.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.903 -7.891 1.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -14.134 -6.677 0.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.633 -8.228 0.050 1.00 0.00 H new ATOM 444 N LYS A 27 -12.003 -3.170 1.901 1.00 0.00 N ATOM 445 CA LYS A 27 -12.498 -3.314 3.318 1.00 0.00 C ATOM 446 C LYS A 27 -13.744 -2.444 3.574 1.00 0.00 C ATOM 447 O LYS A 27 -14.634 -2.863 4.298 1.00 0.00 O ATOM 448 CB LYS A 27 -11.382 -2.915 4.302 1.00 0.00 C ATOM 449 CG LYS A 27 -11.365 -3.873 5.503 1.00 0.00 C ATOM 450 CD LYS A 27 -11.036 -5.315 5.056 1.00 0.00 C ATOM 451 CE LYS A 27 -9.539 -5.448 4.736 1.00 0.00 C ATOM 452 NZ LYS A 27 -9.328 -5.511 3.258 1.00 0.00 N ATOM 0 H LYS A 27 -11.091 -2.721 1.819 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.775 -4.357 3.471 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.417 -2.937 3.796 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.539 -1.892 4.646 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.627 -3.537 6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.334 -3.855 6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.310 -6.018 5.843 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.627 -5.574 4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.995 -4.600 5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.138 -6.346 5.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.420 -5.977 3.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.100 -6.053 2.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.317 -4.547 2.868 1.00 0.00 H new