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= -0.119 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 7.127 2.804 6.982 1.00 0.00 N HETATM 2 CA DCY A 1 6.921 3.505 5.683 1.00 0.00 C HETATM 3 C DCY A 1 5.838 4.565 5.848 1.00 0.00 C HETATM 4 O DCY A 1 4.748 4.439 5.293 1.00 0.00 O HETATM 5 CB DCY A 1 8.242 4.150 5.239 1.00 0.00 C HETATM 6 SG DCY A 1 7.942 5.847 4.657 1.00 0.00 S HETATM 0 HB3 DCY A 1 8.948 4.161 6.070 1.00 0.00 H new HETATM 0 HB2 DCY A 1 8.695 3.559 4.443 1.00 0.00 H new HETATM 0 HA DCY A 1 6.603 2.793 4.921 1.00 0.00 H new HETATM 0 H2 DCY A 1 7.820 2.059 7.055 1.00 0.00 H new HETATM 0 H DCY A 1 6.575 3.069 7.798 1.00 0.00 H new ATOM 13 N LEU A 2 6.152 5.616 6.600 1.00 0.00 N ATOM 14 CA LEU A 2 5.203 6.705 6.813 1.00 0.00 C ATOM 15 C LEU A 2 4.819 7.294 5.461 1.00 0.00 C ATOM 16 O LEU A 2 5.221 8.406 5.119 1.00 0.00 O ATOM 17 CB LEU A 2 5.835 7.789 7.688 1.00 0.00 C ATOM 18 CG LEU A 2 5.519 7.503 9.157 1.00 0.00 C ATOM 19 CD1 LEU A 2 6.551 8.197 10.047 1.00 0.00 C ATOM 20 CD2 LEU A 2 4.122 8.032 9.490 1.00 0.00 C ATOM 0 H LEU A 2 7.050 5.737 7.069 1.00 0.00 H new ATOM 0 HA LEU A 2 4.316 6.323 7.317 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.914 7.813 7.534 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.451 8.769 7.406 1.00 0.00 H new ATOM 0 HG LEU A 2 5.553 6.428 9.332 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.325 7.993 11.094 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.547 7.821 9.811 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.518 9.272 9.872 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.896 7.829 10.537 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.089 9.107 9.314 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.385 7.537 8.857 1.00 0.00 H new ATOM 32 N GLY A 3 4.081 6.516 4.675 1.00 0.00 N ATOM 33 CA GLY A 3 3.695 6.936 3.340 1.00 0.00 C ATOM 34 C GLY A 3 4.776 6.480 2.362 1.00 0.00 C ATOM 35 O GLY A 3 4.524 6.338 1.166 1.00 0.00 O ATOM 0 H GLY A 3 3.740 5.593 4.943 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.732 6.504 3.070 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.580 8.019 3.301 1.00 0.00 H new ATOM 39 N ALA A 4 5.992 6.238 2.888 1.00 0.00 N ATOM 40 CA ALA A 4 7.099 5.787 2.052 1.00 0.00 C ATOM 41 C ALA A 4 6.786 4.454 1.357 1.00 0.00 C ATOM 42 O ALA A 4 7.219 4.232 0.226 1.00 0.00 O ATOM 43 CB ALA A 4 8.370 5.657 2.899 1.00 0.00 C ATOM 0 H ALA A 4 6.222 6.348 3.876 1.00 0.00 H new ATOM 0 HA ALA A 4 7.254 6.533 1.272 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.194 5.320 2.270 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.618 6.625 3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.203 4.933 3.697 1.00 0.00 H new ATOM 48 N THR A 5 6.038 3.568 2.021 1.00 0.00 N ATOM 49 CA THR A 5 5.698 2.281 1.425 1.00 0.00 C ATOM 50 C THR A 5 4.497 2.424 0.494 1.00 0.00 C ATOM 51 O THR A 5 3.618 3.208 0.810 1.00 0.00 O ATOM 52 CB THR A 5 5.376 1.265 2.522 1.00 0.00 C ATOM 53 OG1 THR A 5 4.752 1.929 3.612 1.00 0.00 O ATOM 54 CG2 THR A 5 6.668 0.600 3.000 1.00 0.00 C ATOM 55 OXT THR A 5 4.475 1.746 -0.520 1.00 0.00 O ATOM 0 H THR A 5 5.663 3.718 2.958 1.00 0.00 H new ATOM 0 HA THR A 5 6.554 1.932 0.847 1.00 0.00 H new ATOM 0 HB THR A 5 4.703 0.504 2.126 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.544 1.279 4.315 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.437 -0.124 3.782 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.146 0.090 2.163 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.343 1.359 3.396 1.00 0.00 H new TER 63 THR A 5