USER MOD reduce.3.24.130724 H: found=0, std=0, add=25, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 25 hydrogens (0 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 ----------------------------------------------------------------- ATOM 13 N LEU A 2 6.174 5.631 6.580 1.00 0.00 N ATOM 14 CA LEU A 2 5.254 6.743 6.804 1.00 0.00 C ATOM 15 C LEU A 2 4.845 7.313 5.451 1.00 0.00 C ATOM 16 O LEU A 2 5.254 8.412 5.079 1.00 0.00 O ATOM 17 CB LEU A 2 5.938 7.831 7.635 1.00 0.00 C ATOM 18 CG LEU A 2 5.910 7.438 9.113 1.00 0.00 C ATOM 19 CD1 LEU A 2 6.843 6.249 9.345 1.00 0.00 C ATOM 20 CD2 LEU A 2 6.376 8.623 9.963 1.00 0.00 C ATOM 0 HA LEU A 2 4.376 6.391 7.345 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.968 7.964 7.303 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.431 8.785 7.492 1.00 0.00 H new ATOM 0 HG LEU A 2 4.894 7.162 9.395 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.822 5.970 10.399 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.514 5.405 8.740 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.859 6.524 9.063 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.357 8.345 11.017 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.392 8.898 9.679 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.712 9.472 9.800 1.00 0.00 H new ATOM 32 N GLY A 3 4.081 6.530 4.697 1.00 0.00 N ATOM 33 CA GLY A 3 3.672 6.929 3.363 1.00 0.00 C ATOM 34 C GLY A 3 4.754 6.487 2.377 1.00 0.00 C ATOM 35 O GLY A 3 4.506 6.376 1.177 1.00 0.00 O ATOM 0 H GLY A 3 3.735 5.617 4.990 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.716 6.473 3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.533 8.009 3.315 1.00 0.00 H new ATOM 39 N ALA A 4 5.965 6.229 2.904 1.00 0.00 N ATOM 40 CA ALA A 4 7.079 5.793 2.065 1.00 0.00 C ATOM 41 C ALA A 4 6.789 4.460 1.360 1.00 0.00 C ATOM 42 O ALA A 4 7.223 4.258 0.225 1.00 0.00 O ATOM 43 CB ALA A 4 8.353 5.676 2.912 1.00 0.00 C ATOM 0 H ALA A 4 6.188 6.316 3.895 1.00 0.00 H new ATOM 0 HA ALA A 4 7.220 6.545 1.288 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.180 5.351 2.282 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.590 6.646 3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.195 4.948 3.708 1.00 0.00 H new ATOM 48 N THR A 5 6.063 3.552 2.016 1.00 0.00 N ATOM 49 CA THR A 5 5.749 2.265 1.406 1.00 0.00 C ATOM 50 C THR A 5 4.800 2.449 0.226 1.00 0.00 C ATOM 51 O THR A 5 3.963 3.334 0.297 1.00 0.00 O ATOM 52 CB THR A 5 5.107 1.339 2.441 1.00 0.00 C ATOM 53 OG1 THR A 5 4.474 0.255 1.775 1.00 0.00 O ATOM 54 CG2 THR A 5 4.071 2.118 3.252 1.00 0.00 C ATOM 55 OXT THR A 5 4.924 1.702 -0.730 1.00 0.00 O ATOM 0 H THR A 5 5.688 3.684 2.955 1.00 0.00 H new ATOM 0 HA THR A 5 6.676 1.819 1.046 1.00 0.00 H new ATOM 0 HB THR A 5 5.875 0.955 3.112 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.063 -0.340 2.436 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.614 1.457 3.989 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.558 2.949 3.762 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.301 2.504 2.584 1.00 0.00 H new