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 74:sc= 1.02 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 2.532 6.210 6.425 1.00 0.00 N1+ HETATM 2 CA DAL A 1 3.045 5.396 5.287 1.00 0.00 C HETATM 3 CB DAL A 1 3.259 3.953 5.751 1.00 0.00 C HETATM 4 C DAL A 1 4.361 5.988 4.796 1.00 0.00 C HETATM 5 O DAL A 1 4.838 5.654 3.711 1.00 0.00 O HETATM 0 HB2 DAL A 1 2.313 3.538 6.098 1.00 0.00 H new HETATM 0 HB1 DAL A 1 3.634 3.356 4.920 1.00 0.00 H new HETATM 0 HA DAL A 1 2.323 5.405 4.471 1.00 0.00 H new HETATM 0 H2 DAL A 1 2.332 7.202 6.294 1.00 0.00 H new HETATM 0 H DAL A 1 2.380 5.776 7.335 1.00 0.00 H new ATOM 12 N LEU A 2 4.943 6.872 5.601 1.00 0.00 N ATOM 13 CA LEU A 2 6.204 7.509 5.238 1.00 0.00 C ATOM 14 C LEU A 2 7.266 6.461 4.920 1.00 0.00 C ATOM 15 O LEU A 2 7.627 6.263 3.761 1.00 0.00 O ATOM 16 CB LEU A 2 6.689 8.398 6.385 1.00 0.00 C ATOM 17 CG LEU A 2 5.573 9.362 6.796 1.00 0.00 C ATOM 18 CD1 LEU A 2 5.336 9.259 8.304 1.00 0.00 C ATOM 19 CD2 LEU A 2 5.980 10.795 6.442 1.00 0.00 C ATOM 0 H LEU A 2 4.565 7.162 6.503 1.00 0.00 H new ATOM 0 HA LEU A 2 6.037 8.119 4.350 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.983 7.783 7.235 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.572 8.958 6.076 1.00 0.00 H new ATOM 0 HG LEU A 2 4.657 9.101 6.266 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.541 9.946 8.595 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.046 8.240 8.558 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.252 9.518 8.835 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.186 11.482 6.734 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.897 11.054 6.971 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.148 10.871 5.368 1.00 0.00 H new ATOM 31 N GLY A 3 7.763 5.795 5.958 1.00 0.00 N ATOM 32 CA GLY A 3 8.787 4.771 5.776 1.00 0.00 C ATOM 33 C GLY A 3 8.192 3.373 5.912 1.00 0.00 C ATOM 34 O GLY A 3 8.922 2.386 6.007 1.00 0.00 O ATOM 0 H GLY A 3 7.477 5.944 6.926 1.00 0.00 H new ATOM 0 HA2 GLY A 3 9.246 4.881 4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.578 4.907 6.514 1.00 0.00 H new ATOM 38 N CYS A 4 6.866 3.296 5.919 1.00 0.00 N ATOM 39 CA CYS A 4 6.187 2.011 6.045 1.00 0.00 C ATOM 40 C CYS A 4 5.790 1.477 4.672 1.00 0.00 C ATOM 41 O CYS A 4 5.126 0.446 4.566 1.00 0.00 O ATOM 42 CB CYS A 4 4.938 2.165 6.915 1.00 0.00 C ATOM 43 SG CYS A 4 4.513 3.918 7.055 1.00 0.00 S ATOM 0 H CYS A 4 6.244 4.100 5.840 1.00 0.00 H new ATOM 0 HA CYS A 4 6.872 1.304 6.513 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.107 1.612 6.478 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.116 1.743 7.904 1.00 0.00 H new ATOM 48 N THR A 5 6.199 2.185 3.625 1.00 0.00 N ATOM 49 CA THR A 5 5.877 1.770 2.264 1.00 0.00 C ATOM 50 C THR A 5 4.521 1.076 2.221 1.00 0.00 C ATOM 51 O THR A 5 4.499 -0.130 2.035 1.00 0.00 O ATOM 52 CB THR A 5 6.956 0.821 1.738 1.00 0.00 C ATOM 53 OG1 THR A 5 6.822 -0.444 2.373 1.00 0.00 O ATOM 54 CG2 THR A 5 8.341 1.398 2.034 1.00 0.00 C ATOM 55 OXT THR A 5 3.522 1.759 2.375 1.00 0.00 O ATOM 0 H THR A 5 6.749 3.041 3.691 1.00 0.00 H new ATOM 0 HA THR A 5 5.837 2.659 1.634 1.00 0.00 H new ATOM 0 HB THR A 5 6.840 0.703 0.661 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.045 -0.915 2.004 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.106 0.719 1.658 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.444 2.367 1.545 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.462 1.520 3.110 1.00 0.00 H new TER 63 THR A 5