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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 3.273 5.956 7.073 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.242 5.408 5.687 1.00 0.00 C HETATM 3 CB DAL A 1 3.250 3.879 5.747 1.00 0.00 C HETATM 4 C DAL A 1 4.462 5.902 4.919 1.00 0.00 C HETATM 5 O DAL A 1 4.844 5.322 3.903 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.375 3.532 6.296 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.227 3.475 4.735 1.00 0.00 H new HETATM 0 HA DAL A 1 2.338 5.744 5.179 1.00 0.00 H new HETATM 0 H2 DAL A 1 3.272 6.965 7.223 1.00 0.00 H new HETATM 0 H DAL A 1 3.295 5.322 7.872 1.00 0.00 H new ATOM 12 N LEU A 2 5.072 6.976 5.411 1.00 0.00 N ATOM 13 CA LEU A 2 6.250 7.533 4.760 1.00 0.00 C ATOM 14 C LEU A 2 7.435 6.582 4.897 1.00 0.00 C ATOM 15 O LEU A 2 8.321 6.549 4.043 1.00 0.00 O ATOM 16 CB LEU A 2 6.608 8.884 5.383 1.00 0.00 C ATOM 17 CG LEU A 2 5.519 9.908 5.047 1.00 0.00 C ATOM 18 CD1 LEU A 2 4.283 9.658 5.915 1.00 0.00 C ATOM 19 CD2 LEU A 2 6.051 11.318 5.311 1.00 0.00 C ATOM 0 H LEU A 2 4.773 7.473 6.250 1.00 0.00 H new ATOM 0 HA LEU A 2 6.024 7.671 3.703 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.706 8.783 6.464 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.572 9.226 5.006 1.00 0.00 H new ATOM 0 HG LEU A 2 5.244 9.810 3.997 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.513 10.390 5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.903 8.654 5.726 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.552 9.752 6.967 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.278 12.049 5.073 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.328 11.412 6.361 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.926 11.499 4.687 1.00 0.00 H new ATOM 31 N GLY A 3 7.441 5.809 5.978 1.00 0.00 N ATOM 32 CA GLY A 3 8.521 4.858 6.219 1.00 0.00 C ATOM 33 C GLY A 3 8.069 3.432 5.923 1.00 0.00 C ATOM 34 O GLY A 3 8.890 2.548 5.681 1.00 0.00 O ATOM 0 H GLY A 3 6.717 5.821 6.696 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.378 5.109 5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.850 4.931 7.255 1.00 0.00 H new ATOM 38 N CYS A 4 6.757 3.214 5.946 1.00 0.00 N ATOM 39 CA CYS A 4 6.210 1.889 5.680 1.00 0.00 C ATOM 40 C CYS A 4 6.103 1.643 4.177 1.00 0.00 C ATOM 41 O CYS A 4 5.884 0.514 3.738 1.00 0.00 O ATOM 42 CB CYS A 4 4.829 1.753 6.325 1.00 0.00 C ATOM 43 SG CYS A 4 4.354 3.332 7.071 1.00 0.00 S ATOM 0 H CYS A 4 6.059 3.931 6.144 1.00 0.00 H new ATOM 0 HA CYS A 4 6.883 1.147 6.109 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.094 1.456 5.577 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.845 0.970 7.084 1.00 0.00 H new ATOM 48 N THR A 5 6.263 2.704 3.394 1.00 0.00 N ATOM 49 CA THR A 5 6.185 2.589 1.942 1.00 0.00 C ATOM 50 C THR A 5 6.350 3.956 1.286 1.00 0.00 C ATOM 51 O THR A 5 6.768 3.994 0.141 1.00 0.00 O ATOM 52 CB THR A 5 4.839 1.985 1.534 1.00 0.00 C ATOM 53 OG1 THR A 5 4.706 2.040 0.121 1.00 0.00 O ATOM 54 CG2 THR A 5 3.705 2.774 2.188 1.00 0.00 C ATOM 55 OXT THR A 5 6.057 4.943 1.939 1.00 0.00 O ATOM 0 H THR A 5 6.446 3.647 3.737 1.00 0.00 H new ATOM 0 HA THR A 5 6.991 1.937 1.606 1.00 0.00 H new ATOM 0 HB THR A 5 4.791 0.947 1.862 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.845 1.652 -0.142 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.747 2.343 1.897 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.809 2.729 3.272 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.750 3.813 1.862 1.00 0.00 H new TER 63 THR A 5