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 -83:sc= 0.143 USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 2 6.176 5.637 6.580 1.00 0.00 N ATOM 14 CA LEU A 2 5.255 6.748 6.800 1.00 0.00 C ATOM 15 C LEU A 2 4.841 7.310 5.445 1.00 0.00 C ATOM 16 O LEU A 2 5.241 8.411 5.069 1.00 0.00 O ATOM 17 CB LEU A 2 5.942 7.840 7.623 1.00 0.00 C ATOM 18 CG LEU A 2 4.901 8.570 8.474 1.00 0.00 C ATOM 19 CD1 LEU A 2 4.787 7.884 9.837 1.00 0.00 C ATOM 20 CD2 LEU A 2 5.335 10.024 8.670 1.00 0.00 C ATOM 0 HA LEU A 2 4.378 6.399 7.345 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.707 7.400 8.263 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.446 8.545 6.962 1.00 0.00 H new ATOM 0 HG LEU A 2 3.934 8.543 7.971 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.046 8.403 10.445 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.481 6.847 9.698 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.753 7.913 10.341 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.595 10.546 9.276 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.301 10.051 9.174 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.419 10.513 7.699 1.00 0.00 H new ATOM 32 N GLY A 3 4.083 6.518 4.694 1.00 0.00 N ATOM 33 CA GLY A 3 3.671 6.909 3.358 1.00 0.00 C ATOM 34 C GLY A 3 4.757 6.470 2.377 1.00 0.00 C ATOM 35 O GLY A 3 4.511 6.348 1.177 1.00 0.00 O ATOM 0 H GLY A 3 3.744 5.603 4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.718 6.445 3.103 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.525 7.988 3.306 1.00 0.00 H new ATOM 39 N ALA A 4 5.971 6.224 2.907 1.00 0.00 N ATOM 40 CA ALA A 4 7.088 5.790 2.072 1.00 0.00 C ATOM 41 C ALA A 4 6.796 4.462 1.360 1.00 0.00 C ATOM 42 O ALA A 4 7.248 4.255 0.235 1.00 0.00 O ATOM 43 CB ALA A 4 8.356 5.661 2.925 1.00 0.00 C ATOM 0 H ALA A 4 6.193 6.319 3.898 1.00 0.00 H new ATOM 0 HA ALA A 4 7.237 6.547 1.302 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.186 5.337 2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.594 6.627 3.371 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.191 4.928 3.714 1.00 0.00 H new ATOM 48 N THR A 5 6.050 3.563 2.006 1.00 0.00 N ATOM 49 CA THR A 5 5.733 2.279 1.392 1.00 0.00 C ATOM 50 C THR A 5 4.710 2.457 0.275 1.00 0.00 C ATOM 51 O THR A 5 4.053 3.484 0.258 1.00 0.00 O ATOM 52 CB THR A 5 5.180 1.319 2.448 1.00 0.00 C ATOM 53 OG1 THR A 5 4.771 2.060 3.589 1.00 0.00 O ATOM 54 CG2 THR A 5 6.266 0.320 2.849 1.00 0.00 C ATOM 55 OXT THR A 5 4.600 1.563 -0.548 1.00 0.00 O ATOM 0 H THR A 5 5.661 3.700 2.939 1.00 0.00 H new ATOM 0 HA THR A 5 6.647 1.864 0.967 1.00 0.00 H new ATOM 0 HB THR A 5 4.326 0.779 2.039 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.547 2.236 4.161 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.872 -0.363 3.601 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.580 -0.247 1.973 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.121 0.857 3.260 1.00 0.00 H new