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 -76:sc= -0.862! USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 2.534 6.192 6.449 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.036 5.383 5.303 1.00 0.00 C HETATM 3 CB DAL A 1 3.269 3.943 5.765 1.00 0.00 C HETATM 4 C DAL A 1 4.341 5.984 4.793 1.00 0.00 C HETATM 5 O DAL A 1 4.786 5.678 3.687 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.331 3.521 6.127 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.636 3.348 4.929 1.00 0.00 H new HETATM 0 HA DAL A 1 2.302 5.387 4.497 1.00 0.00 H new HETATM 0 H2 DAL A 1 2.324 7.182 6.321 1.00 0.00 H new HETATM 0 H DAL A 1 2.401 5.756 7.361 1.00 0.00 H new ATOM 12 N LEU A 2 4.950 6.841 5.606 1.00 0.00 N ATOM 13 CA LEU A 2 6.205 7.478 5.226 1.00 0.00 C ATOM 14 C LEU A 2 7.264 6.425 4.917 1.00 0.00 C ATOM 15 O LEU A 2 7.593 6.183 3.756 1.00 0.00 O ATOM 16 CB LEU A 2 6.696 8.382 6.359 1.00 0.00 C ATOM 17 CG LEU A 2 5.940 9.711 6.318 1.00 0.00 C ATOM 18 CD1 LEU A 2 4.443 9.452 6.493 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.434 10.613 7.451 1.00 0.00 C ATOM 0 H LEU A 2 4.598 7.109 6.525 1.00 0.00 H new ATOM 0 HA LEU A 2 6.032 8.078 4.333 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.541 7.893 7.321 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.767 8.558 6.260 1.00 0.00 H new ATOM 0 HG LEU A 2 6.116 10.199 5.359 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.904 10.399 6.464 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.089 8.808 5.688 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.268 8.964 7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.896 11.560 7.423 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.257 10.124 8.409 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.501 10.798 7.330 1.00 0.00 H new ATOM 31 N GLY A 3 7.793 5.801 5.964 1.00 0.00 N ATOM 32 CA GLY A 3 8.812 4.773 5.793 1.00 0.00 C ATOM 33 C GLY A 3 8.198 3.382 5.882 1.00 0.00 C ATOM 34 O GLY A 3 8.911 2.377 5.902 1.00 0.00 O ATOM 0 H GLY A 3 7.535 5.987 6.933 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.302 4.898 4.828 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.581 4.886 6.558 1.00 0.00 H new ATOM 38 N CYS A 4 6.872 3.329 5.937 1.00 0.00 N ATOM 39 CA CYS A 4 6.170 2.053 6.024 1.00 0.00 C ATOM 40 C CYS A 4 5.703 1.603 4.644 1.00 0.00 C ATOM 41 O CYS A 4 5.697 2.386 3.693 1.00 0.00 O ATOM 42 CB CYS A 4 4.962 2.185 6.955 1.00 0.00 C ATOM 43 SG CYS A 4 4.494 3.927 7.097 1.00 0.00 S ATOM 0 H CYS A 4 6.265 4.148 5.923 1.00 0.00 H new ATOM 0 HA CYS A 4 6.858 1.308 6.423 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.126 1.604 6.567 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.202 1.781 7.938 1.00 0.00 H new ATOM 48 N THR A 5 5.313 0.337 4.540 1.00 0.00 N ATOM 49 CA THR A 5 4.846 -0.209 3.271 1.00 0.00 C ATOM 50 C THR A 5 4.462 -1.676 3.429 1.00 0.00 C ATOM 51 O THR A 5 4.237 -2.322 2.418 1.00 0.00 O ATOM 52 CB THR A 5 5.942 -0.079 2.210 1.00 0.00 C ATOM 53 OG1 THR A 5 6.958 0.795 2.686 1.00 0.00 O ATOM 54 CG2 THR A 5 5.343 0.486 0.920 1.00 0.00 C ATOM 55 OXT THR A 5 4.398 -2.133 4.558 1.00 0.00 O ATOM 0 H THR A 5 5.311 -0.327 5.314 1.00 0.00 H new ATOM 0 HA THR A 5 3.967 0.354 2.956 1.00 0.00 H new ATOM 0 HB THR A 5 6.371 -1.060 2.008 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.649 1.723 2.620 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.124 0.578 0.166 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.565 -0.185 0.556 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.913 1.468 1.118 1.00 0.00 H new TER 63 THR A 5