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 2.603 6.120 6.434 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.138 5.323 5.294 1.00 0.00 C HETATM 3 CB DAL A 1 3.313 3.868 5.732 1.00 0.00 C HETATM 4 C DAL A 1 4.480 5.900 4.858 1.00 0.00 C HETATM 5 O DAL A 1 5.087 5.427 3.898 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.349 3.462 6.040 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.704 3.282 4.900 1.00 0.00 H new HETATM 0 HA DAL A 1 2.442 5.365 4.456 1.00 0.00 H new HETATM 0 H2 DAL A 1 2.424 7.118 6.319 1.00 0.00 H new HETATM 0 H DAL A 1 2.416 5.668 7.329 1.00 0.00 H new ATOM 12 N LEU A 2 4.937 6.925 5.570 1.00 0.00 N ATOM 13 CA LEU A 2 6.210 7.558 5.247 1.00 0.00 C ATOM 14 C LEU A 2 7.267 6.507 4.920 1.00 0.00 C ATOM 15 O LEU A 2 7.647 6.335 3.762 1.00 0.00 O ATOM 16 CB LEU A 2 6.683 8.411 6.427 1.00 0.00 C ATOM 17 CG LEU A 2 6.288 9.869 6.193 1.00 0.00 C ATOM 18 CD1 LEU A 2 7.072 10.430 5.005 1.00 0.00 C ATOM 19 CD2 LEU A 2 4.788 9.948 5.899 1.00 0.00 C ATOM 0 H LEU A 2 4.449 7.332 6.368 1.00 0.00 H new ATOM 0 HA LEU A 2 6.066 8.193 4.373 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.239 8.047 7.354 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.764 8.329 6.538 1.00 0.00 H new ATOM 0 HG LEU A 2 6.517 10.454 7.084 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.789 11.470 4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.140 10.374 5.215 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.847 9.847 4.112 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.504 10.987 5.732 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.560 9.362 5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.230 9.551 6.747 1.00 0.00 H new ATOM 31 N GLY A 3 7.734 5.806 5.948 1.00 0.00 N ATOM 32 CA GLY A 3 8.746 4.773 5.757 1.00 0.00 C ATOM 33 C GLY A 3 8.106 3.392 5.670 1.00 0.00 C ATOM 34 O GLY A 3 8.739 2.430 5.236 1.00 0.00 O ATOM 0 H GLY A 3 7.431 5.932 6.914 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.310 4.975 4.846 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.456 4.797 6.583 1.00 0.00 H new ATOM 38 N CYS A 4 6.846 3.303 6.084 1.00 0.00 N ATOM 39 CA CYS A 4 6.129 2.033 6.047 1.00 0.00 C ATOM 40 C CYS A 4 5.651 1.727 4.631 1.00 0.00 C ATOM 41 O CYS A 4 4.971 0.728 4.397 1.00 0.00 O ATOM 42 CB CYS A 4 4.928 2.085 6.994 1.00 0.00 C ATOM 43 SG CYS A 4 4.387 3.801 7.188 1.00 0.00 S ATOM 0 H CYS A 4 6.304 4.088 6.446 1.00 0.00 H new ATOM 0 HA CYS A 4 6.810 1.243 6.366 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.113 1.478 6.599 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.197 1.665 7.963 1.00 0.00 H new ATOM 48 N THR A 5 6.013 2.593 3.690 1.00 0.00 N ATOM 49 CA THR A 5 5.616 2.406 2.299 1.00 0.00 C ATOM 50 C THR A 5 4.154 1.978 2.213 1.00 0.00 C ATOM 51 O THR A 5 3.311 2.719 2.693 1.00 0.00 O ATOM 52 CB THR A 5 6.500 1.343 1.643 1.00 0.00 C ATOM 53 OG1 THR A 5 7.831 1.474 2.122 1.00 0.00 O ATOM 54 CG2 THR A 5 6.481 1.527 0.124 1.00 0.00 C ATOM 55 OXT THR A 5 3.898 0.917 1.667 1.00 0.00 O ATOM 0 H THR A 5 6.576 3.425 3.863 1.00 0.00 H new ATOM 0 HA THR A 5 5.737 3.354 1.775 1.00 0.00 H new ATOM 0 HB THR A 5 6.121 0.352 1.891 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.398 0.793 1.704 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.111 0.769 -0.342 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.459 1.425 -0.242 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.859 2.518 -0.127 1.00 0.00 H new TER 63 THR A 5