USER MOD reduce.3.24.130724 H: found=0, std=0, add=30, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 31 hydrogens (6 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 NoAdj-H: A 1 DAL HB3 : A 1 DAL CB : A 4 CYS SG :(H bumps) USER MOD Single : A 5 THR OG1 : rot 21:sc= -0.531 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 3.157 6.050 7.014 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.219 5.377 5.687 1.00 0.00 C HETATM 3 CB DAL A 1 3.306 3.865 5.891 1.00 0.00 C HETATM 4 C DAL A 1 4.450 5.862 4.929 1.00 0.00 C HETATM 5 O DAL A 1 4.839 5.272 3.924 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.426 3.520 6.434 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.352 3.369 4.921 1.00 0.00 H new HETATM 0 HA DAL A 1 2.324 5.616 5.113 1.00 0.00 H new HETATM 0 H2 DAL A 1 3.095 7.067 7.068 1.00 0.00 H new HETATM 0 H DAL A 1 3.176 5.494 7.869 1.00 0.00 H new ATOM 12 N LEU A 2 5.060 6.935 5.418 1.00 0.00 N ATOM 13 CA LEU A 2 6.248 7.481 4.773 1.00 0.00 C ATOM 14 C LEU A 2 7.406 6.492 4.867 1.00 0.00 C ATOM 15 O LEU A 2 8.177 6.334 3.920 1.00 0.00 O ATOM 16 CB LEU A 2 6.656 8.808 5.426 1.00 0.00 C ATOM 17 CG LEU A 2 5.673 9.173 6.543 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.946 8.304 7.774 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.860 10.645 6.916 1.00 0.00 C ATOM 0 H LEU A 2 4.756 7.440 6.250 1.00 0.00 H new ATOM 0 HA LEU A 2 6.011 7.659 3.724 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.665 8.727 5.831 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.676 9.599 4.677 1.00 0.00 H new ATOM 0 HG LEU A 2 4.653 9.004 6.198 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.245 8.566 8.567 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.822 7.253 7.512 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.966 8.474 8.120 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.163 10.910 7.711 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.881 10.806 7.261 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.669 11.269 6.043 1.00 0.00 H new ATOM 31 N GLY A 3 7.519 5.827 6.012 1.00 0.00 N ATOM 32 CA GLY A 3 8.586 4.856 6.217 1.00 0.00 C ATOM 33 C GLY A 3 8.052 3.429 6.135 1.00 0.00 C ATOM 34 O GLY A 3 8.780 2.471 6.396 1.00 0.00 O ATOM 0 H GLY A 3 6.890 5.942 6.806 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.363 5.001 5.466 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.049 5.019 7.190 1.00 0.00 H new ATOM 38 N CYS A 4 6.779 3.293 5.775 1.00 0.00 N ATOM 39 CA CYS A 4 6.169 1.973 5.669 1.00 0.00 C ATOM 40 C CYS A 4 5.698 1.701 4.243 1.00 0.00 C ATOM 41 O CYS A 4 4.946 0.756 3.999 1.00 0.00 O ATOM 42 CB CYS A 4 4.984 1.860 6.628 1.00 0.00 C ATOM 43 SG CYS A 4 4.504 3.508 7.200 1.00 0.00 S ATOM 0 H CYS A 4 6.157 4.071 5.554 1.00 0.00 H new ATOM 0 HA CYS A 4 6.923 1.232 5.935 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.143 1.379 6.128 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.250 1.232 7.478 1.00 0.00 H new ATOM 48 N THR A 5 6.142 2.530 3.303 1.00 0.00 N ATOM 49 CA THR A 5 5.753 2.359 1.908 1.00 0.00 C ATOM 50 C THR A 5 6.553 1.231 1.263 1.00 0.00 C ATOM 51 O THR A 5 7.752 1.396 1.111 1.00 0.00 O ATOM 52 CB THR A 5 5.981 3.659 1.131 1.00 0.00 C ATOM 53 OG1 THR A 5 5.438 4.750 1.861 1.00 0.00 O ATOM 54 CG2 THR A 5 5.298 3.567 -0.234 1.00 0.00 C ATOM 55 OXT THR A 5 5.955 0.221 0.933 1.00 0.00 O ATOM 0 H THR A 5 6.765 3.318 3.479 1.00 0.00 H new ATOM 0 HA THR A 5 4.694 2.103 1.878 1.00 0.00 H new ATOM 0 HB THR A 5 7.051 3.813 0.990 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.342 4.498 2.803 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.461 4.493 -0.786 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.717 2.732 -0.795 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.228 3.411 -0.096 1.00 0.00 H new TER 63 THR A 5