USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, 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 Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 7.110 2.756 7.004 1.00 0.00 N HETATM 2 CA DCY A 1 6.905 3.508 5.736 1.00 0.00 C HETATM 3 C DCY A 1 5.820 4.563 5.941 1.00 0.00 C HETATM 4 O DCY A 1 4.682 4.380 5.513 1.00 0.00 O HETATM 5 CB DCY A 1 8.227 4.168 5.318 1.00 0.00 C HETATM 6 SG DCY A 1 7.914 5.847 4.690 1.00 0.00 S HETATM 0 HB3 DCY A 1 8.907 4.210 6.169 1.00 0.00 H new HETATM 0 HB2 DCY A 1 8.715 3.569 4.549 1.00 0.00 H new HETATM 0 HA DCY A 1 6.586 2.827 4.946 1.00 0.00 H new HETATM 0 H2 DCY A 1 7.803 2.009 7.047 1.00 0.00 H new HETATM 0 H DCY A 1 6.558 2.988 7.830 1.00 0.00 H new ATOM 13 N LEU A 2 6.184 5.672 6.578 1.00 0.00 N ATOM 14 CA LEU A 2 5.232 6.757 6.808 1.00 0.00 C ATOM 15 C LEU A 2 4.803 7.316 5.458 1.00 0.00 C ATOM 16 O LEU A 2 5.143 8.446 5.105 1.00 0.00 O ATOM 17 CB LEU A 2 5.881 7.866 7.640 1.00 0.00 C ATOM 18 CG LEU A 2 6.697 7.249 8.775 1.00 0.00 C ATOM 19 CD1 LEU A 2 7.455 8.351 9.517 1.00 0.00 C ATOM 20 CD2 LEU A 2 5.756 6.538 9.749 1.00 0.00 C ATOM 0 H LEU A 2 7.121 5.844 6.941 1.00 0.00 H new ATOM 0 HA LEU A 2 4.368 6.377 7.353 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.524 8.479 7.008 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.114 8.525 8.047 1.00 0.00 H new ATOM 0 HG LEU A 2 7.407 6.532 8.363 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.037 7.911 10.327 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.125 8.861 8.825 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.744 9.067 9.929 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.336 6.097 10.559 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.047 7.257 10.160 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.213 5.753 9.223 1.00 0.00 H new ATOM 32 N GLY A 3 4.103 6.493 4.688 1.00 0.00 N ATOM 33 CA GLY A 3 3.683 6.879 3.353 1.00 0.00 C ATOM 34 C GLY A 3 4.769 6.442 2.372 1.00 0.00 C ATOM 35 O GLY A 3 4.522 6.308 1.173 1.00 0.00 O ATOM 0 H GLY A 3 3.816 5.555 4.967 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.732 6.410 3.102 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.531 7.957 3.298 1.00 0.00 H new ATOM 39 N ALA A 4 5.984 6.208 2.902 1.00 0.00 N ATOM 40 CA ALA A 4 7.104 5.774 2.072 1.00 0.00 C ATOM 41 C ALA A 4 6.802 4.455 1.347 1.00 0.00 C ATOM 42 O ALA A 4 7.274 4.243 0.230 1.00 0.00 O ATOM 43 CB ALA A 4 8.360 5.620 2.940 1.00 0.00 C ATOM 0 H ALA A 4 6.206 6.313 3.892 1.00 0.00 H new ATOM 0 HA ALA A 4 7.271 6.536 1.311 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.195 5.296 2.318 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.602 6.577 3.403 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.177 4.878 3.717 1.00 0.00 H new ATOM 48 N THR A 5 6.020 3.571 1.971 1.00 0.00 N ATOM 49 CA THR A 5 5.691 2.296 1.343 1.00 0.00 C ATOM 50 C THR A 5 4.939 2.522 0.036 1.00 0.00 C ATOM 51 O THR A 5 5.586 2.560 -0.998 1.00 0.00 O ATOM 52 CB THR A 5 4.832 1.452 2.288 1.00 0.00 C ATOM 53 OG1 THR A 5 4.446 0.254 1.628 1.00 0.00 O ATOM 54 CG2 THR A 5 3.584 2.239 2.692 1.00 0.00 C ATOM 55 OXT THR A 5 3.726 2.653 0.088 1.00 0.00 O ATOM 0 H THR A 5 5.611 3.713 2.894 1.00 0.00 H new ATOM 0 HA THR A 5 6.620 1.768 1.129 1.00 0.00 H new ATOM 0 HB THR A 5 5.407 1.208 3.181 1.00 0.00 H new ATOM 0 HG1 THR A 5 3.897 -0.289 2.231 1.00 0.00 H new ATOM 0 HG21 THR A 5 2.975 1.635 3.365 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.881 3.158 3.198 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.005 2.486 1.802 1.00 0.00 H new TER 63 THR A 5