USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 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+ -160:sc= 0.218 (180deg=0.0977) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 300 N ARG A 20 -1.904 0.034 -1.439 1.00 0.00 N ATOM 301 CA ARG A 20 -2.324 0.335 -0.027 1.00 0.00 C ATOM 302 C ARG A 20 -3.829 0.606 0.011 1.00 0.00 C ATOM 303 O ARG A 20 -4.593 -0.120 0.614 1.00 0.00 O ATOM 304 CB ARG A 20 -1.601 1.624 0.416 1.00 0.00 C ATOM 305 CG ARG A 20 -1.975 2.016 1.855 1.00 0.00 C ATOM 306 CD ARG A 20 -1.415 1.003 2.863 1.00 0.00 C ATOM 307 NE ARG A 20 -1.470 1.590 4.240 1.00 0.00 N ATOM 308 CZ ARG A 20 -0.411 2.163 4.764 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.151 3.420 4.504 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.379 1.477 5.552 1.00 0.00 N ATOM 0 HA ARG A 20 -2.080 -0.506 0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.523 1.480 0.346 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.858 2.438 -0.262 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.586 3.010 2.078 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.059 2.069 1.951 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.992 0.079 2.826 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.387 0.747 2.605 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.337 1.544 4.775 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.771 3.954 3.895 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.671 3.865 4.911 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.171 0.500 5.757 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.202 1.920 5.960 1.00 0.00 H new ATOM 324 N VAL A 21 -4.208 1.674 -0.643 1.00 0.00 N ATOM 325 CA VAL A 21 -5.618 2.144 -0.742 1.00 0.00 C ATOM 326 C VAL A 21 -6.584 0.999 -1.117 1.00 0.00 C ATOM 327 O VAL A 21 -7.669 0.958 -0.601 1.00 0.00 O ATOM 328 CB VAL A 21 -5.658 3.230 -1.846 1.00 0.00 C ATOM 329 CG1 VAL A 21 -5.055 2.657 -3.092 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.089 3.674 -2.157 1.00 0.00 C ATOM 0 H VAL A 21 -3.551 2.273 -1.142 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.939 2.531 0.225 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.103 4.099 -1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.073 3.407 -3.883 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.024 2.362 -2.895 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.628 1.784 -3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.072 4.436 -2.936 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.669 2.817 -2.500 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.546 4.085 -1.257 1.00 0.00 H new ATOM 340 N GLU A 22 -6.205 0.097 -2.021 1.00 0.00 N ATOM 341 CA GLU A 22 -7.134 -1.016 -2.434 1.00 0.00 C ATOM 342 C GLU A 22 -7.491 -1.899 -1.231 1.00 0.00 C ATOM 343 O GLU A 22 -8.614 -2.347 -1.121 1.00 0.00 O ATOM 344 CB GLU A 22 -6.508 -1.839 -3.563 1.00 0.00 C ATOM 345 CG GLU A 22 -7.158 -1.409 -4.887 1.00 0.00 C ATOM 346 CD GLU A 22 -8.490 -2.153 -5.081 1.00 0.00 C ATOM 347 OE1 GLU A 22 -9.493 -1.689 -4.557 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.484 -3.177 -5.743 1.00 0.00 O ATOM 0 H GLU A 22 -5.296 0.091 -2.483 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.059 -0.578 -2.808 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.431 -1.678 -3.598 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.666 -2.904 -3.390 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.329 -0.333 -4.886 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.487 -1.624 -5.719 1.00 0.00 H new ATOM 355 N TRP A 23 -6.567 -2.085 -0.301 1.00 0.00 N ATOM 356 CA TRP A 23 -6.857 -2.861 0.959 1.00 0.00 C ATOM 357 C TRP A 23 -8.064 -2.208 1.647 1.00 0.00 C ATOM 358 O TRP A 23 -9.046 -2.844 1.975 1.00 0.00 O ATOM 359 CB TRP A 23 -5.636 -2.711 1.897 1.00 0.00 C ATOM 360 CG TRP A 23 -5.799 -3.510 3.154 1.00 0.00 C ATOM 361 CD1 TRP A 23 -5.089 -4.587 3.395 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.647 -3.307 4.327 1.00 0.00 C ATOM 363 NE1 TRP A 23 -5.454 -5.131 4.613 1.00 0.00 N ATOM 364 CE2 TRP A 23 -6.415 -4.365 5.232 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.588 -2.341 4.681 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -7.097 -4.457 6.445 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -8.273 -2.418 5.898 1.00 0.00 C ATOM 368 CH2 TRP A 23 -8.033 -3.475 6.779 1.00 0.00 C ATOM 0 H TRP A 23 -5.614 -1.727 -0.365 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.055 -3.910 0.738 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.735 -3.034 1.375 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.499 -1.660 2.150 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.331 -4.989 2.739 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.062 -5.989 5.002 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.791 -1.522 4.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.904 -5.279 7.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.992 -1.655 6.158 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.569 -3.533 7.715 1.00 0.00 H new ATOM 379 N LEU A 24 -7.933 -0.921 1.854 1.00 0.00 N ATOM 380 CA LEU A 24 -8.973 -0.075 2.528 1.00 0.00 C ATOM 381 C LEU A 24 -10.205 0.051 1.624 1.00 0.00 C ATOM 382 O LEU A 24 -11.317 -0.108 2.077 1.00 0.00 O ATOM 383 CB LEU A 24 -8.372 1.331 2.795 1.00 0.00 C ATOM 384 CG LEU A 24 -7.227 1.325 3.852 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.666 0.614 5.132 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.963 0.642 3.293 1.00 0.00 C ATOM 0 H LEU A 24 -7.106 -0.396 1.569 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.274 -0.536 3.469 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.990 1.738 1.859 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.165 1.998 3.133 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.995 2.364 4.086 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.848 0.624 5.853 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.529 1.127 5.556 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.934 -0.417 4.902 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.179 0.651 4.050 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.195 -0.388 3.024 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.620 1.180 2.409 1.00 0.00 H new ATOM 398 N ARG A 25 -9.994 0.330 0.356 1.00 0.00 N ATOM 399 CA ARG A 25 -11.127 0.471 -0.636 1.00 0.00 C ATOM 400 C ARG A 25 -11.961 -0.833 -0.699 1.00 0.00 C ATOM 401 O ARG A 25 -13.181 -0.783 -0.698 1.00 0.00 O ATOM 402 CB ARG A 25 -10.540 0.771 -2.027 1.00 0.00 C ATOM 403 CG ARG A 25 -11.511 1.631 -2.846 1.00 0.00 C ATOM 404 CD ARG A 25 -11.399 1.253 -4.335 1.00 0.00 C ATOM 405 NE ARG A 25 -12.639 0.543 -4.798 1.00 0.00 N ATOM 406 CZ ARG A 25 -13.148 -0.451 -4.107 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.522 -1.602 -4.049 1.00 0.00 N ATOM 408 NH2 ARG A 25 -14.281 -0.281 -3.472 1.00 0.00 N ATOM 0 H ARG A 25 -9.067 0.470 -0.046 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.778 1.285 -0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.587 1.289 -1.922 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.340 -0.163 -2.553 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.532 1.479 -2.497 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.282 2.688 -2.710 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.244 2.151 -4.933 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.529 0.614 -4.489 1.00 0.00 H new ATOM 0 HE ARG A 25 -13.093 0.838 -5.663 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.637 -1.727 -4.541 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.920 -2.372 -3.512 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.761 0.618 -3.517 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.684 -1.048 -2.933 1.00 0.00 H new ATOM 422 N LYS A 26 -11.314 -1.991 -0.743 1.00 0.00 N ATOM 423 CA LYS A 26 -12.059 -3.299 -0.797 1.00 0.00 C ATOM 424 C LYS A 26 -12.635 -3.626 0.595 1.00 0.00 C ATOM 425 O LYS A 26 -13.786 -4.009 0.699 1.00 0.00 O ATOM 426 CB LYS A 26 -11.121 -4.428 -1.255 1.00 0.00 C ATOM 427 CG LYS A 26 -10.906 -4.331 -2.773 1.00 0.00 C ATOM 428 CD LYS A 26 -9.867 -5.367 -3.227 1.00 0.00 C ATOM 429 CE LYS A 26 -8.451 -4.865 -2.912 1.00 0.00 C ATOM 430 NZ LYS A 26 -7.484 -5.397 -3.916 1.00 0.00 N ATOM 0 H LYS A 26 -10.298 -2.080 -0.744 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.876 -3.212 -1.513 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.165 -4.354 -0.736 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.549 -5.397 -0.999 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.849 -4.499 -3.293 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.570 -3.328 -3.037 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.045 -6.317 -2.723 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.967 -5.550 -4.297 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.433 -3.775 -2.920 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.159 -5.181 -1.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.520 -5.349 -3.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.720 -6.386 -4.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.537 -4.827 -4.785 1.00 0.00 H new ATOM 444 N LYS A 27 -11.855 -3.439 1.659 1.00 0.00 N ATOM 445 CA LYS A 27 -12.366 -3.693 3.062 1.00 0.00 C ATOM 446 C LYS A 27 -13.543 -2.740 3.369 1.00 0.00 C ATOM 447 O LYS A 27 -14.435 -3.088 4.115 1.00 0.00 O ATOM 448 CB LYS A 27 -11.241 -3.464 4.085 1.00 0.00 C ATOM 449 CG LYS A 27 -10.304 -4.681 4.110 1.00 0.00 C ATOM 450 CD LYS A 27 -10.902 -5.787 4.993 1.00 0.00 C ATOM 451 CE LYS A 27 -10.707 -7.152 4.319 1.00 0.00 C ATOM 452 NZ LYS A 27 -11.851 -7.430 3.397 1.00 0.00 N ATOM 0 H LYS A 27 -10.887 -3.121 1.611 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.706 -4.726 3.131 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.679 -2.566 3.826 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.666 -3.300 5.075 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.153 -5.055 3.097 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.325 -4.389 4.491 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.423 -5.783 5.972 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.963 -5.600 5.157 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.769 -7.163 3.763 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.639 -7.935 5.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.714 -8.356 2.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.739 -7.438 3.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.897 -6.690 2.668 1.00 0.00 H new