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 3.426 5.788 7.266 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.447 5.364 5.839 1.00 0.00 C HETATM 3 CB DAL A 1 3.276 3.846 5.758 1.00 0.00 C HETATM 4 C DAL A 1 4.776 5.770 5.209 1.00 0.00 C HETATM 5 O DAL A 1 5.549 4.919 4.766 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.325 3.563 6.208 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.291 3.533 4.714 1.00 0.00 H new HETATM 0 HA DAL A 1 2.632 5.847 5.300 1.00 0.00 H new HETATM 0 H2 DAL A 1 3.528 6.774 7.507 1.00 0.00 H new HETATM 0 H DAL A 1 3.310 5.093 8.003 1.00 0.00 H new ATOM 12 N LEU A 2 5.034 7.073 5.173 1.00 0.00 N ATOM 13 CA LEU A 2 6.274 7.578 4.595 1.00 0.00 C ATOM 14 C LEU A 2 7.434 6.641 4.913 1.00 0.00 C ATOM 15 O LEU A 2 8.456 6.646 4.225 1.00 0.00 O ATOM 16 CB LEU A 2 6.575 8.973 5.148 1.00 0.00 C ATOM 17 CG LEU A 2 7.969 9.412 4.696 1.00 0.00 C ATOM 18 CD1 LEU A 2 7.946 10.902 4.346 1.00 0.00 C ATOM 19 CD2 LEU A 2 8.970 9.171 5.828 1.00 0.00 C ATOM 0 H LEU A 2 4.408 7.793 5.534 1.00 0.00 H new ATOM 0 HA LEU A 2 6.154 7.633 3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.827 9.684 4.797 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.520 8.964 6.237 1.00 0.00 H new ATOM 0 HG LEU A 2 8.265 8.837 3.819 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.939 11.215 4.024 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.232 11.076 3.541 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.651 11.477 5.223 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.964 9.483 5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.674 9.747 6.705 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.986 8.111 6.079 1.00 0.00 H new ATOM 31 N GLY A 3 7.270 5.837 5.958 1.00 0.00 N ATOM 32 CA GLY A 3 8.312 4.899 6.359 1.00 0.00 C ATOM 33 C GLY A 3 7.951 3.472 5.956 1.00 0.00 C ATOM 34 O GLY A 3 8.829 2.653 5.685 1.00 0.00 O ATOM 0 H GLY A 3 6.432 5.816 6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.258 5.182 5.897 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.456 4.950 7.438 1.00 0.00 H new ATOM 38 N CYS A 4 6.654 3.180 5.922 1.00 0.00 N ATOM 39 CA CYS A 4 6.191 1.846 5.554 1.00 0.00 C ATOM 40 C CYS A 4 6.175 1.678 4.037 1.00 0.00 C ATOM 41 O CYS A 4 6.796 0.760 3.499 1.00 0.00 O ATOM 42 CB CYS A 4 4.786 1.608 6.114 1.00 0.00 C ATOM 43 SG CYS A 4 4.259 3.059 7.059 1.00 0.00 S ATOM 0 H CYS A 4 5.911 3.843 6.143 1.00 0.00 H new ATOM 0 HA CYS A 4 6.879 1.115 5.978 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.086 1.417 5.300 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.782 0.724 6.752 1.00 0.00 H new ATOM 48 N THR A 5 5.464 2.567 3.353 1.00 0.00 N ATOM 49 CA THR A 5 5.376 2.503 1.899 1.00 0.00 C ATOM 50 C THR A 5 6.165 3.642 1.262 1.00 0.00 C ATOM 51 O THR A 5 6.746 3.419 0.212 1.00 0.00 O ATOM 52 CB THR A 5 3.912 2.583 1.459 1.00 0.00 C ATOM 53 OG1 THR A 5 3.850 2.674 0.042 1.00 0.00 O ATOM 54 CG2 THR A 5 3.255 3.818 2.080 1.00 0.00 C ATOM 55 OXT THR A 5 6.176 4.720 1.833 1.00 0.00 O ATOM 0 H THR A 5 4.944 3.335 3.778 1.00 0.00 H new ATOM 0 HA THR A 5 5.802 1.555 1.571 1.00 0.00 H new ATOM 0 HB THR A 5 3.384 1.689 1.791 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.913 2.724 -0.242 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.213 3.873 1.765 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.303 3.748 3.167 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.781 4.714 1.751 1.00 0.00 H new TER 63 THR A 5