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= 0.0896 USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 2 6.141 5.593 6.599 1.00 0.00 N ATOM 14 CA LEU A 2 5.192 6.681 6.823 1.00 0.00 C ATOM 15 C LEU A 2 4.819 7.297 5.478 1.00 0.00 C ATOM 16 O LEU A 2 5.234 8.411 5.158 1.00 0.00 O ATOM 17 CB LEU A 2 5.822 7.749 7.721 1.00 0.00 C ATOM 18 CG LEU A 2 5.899 7.231 9.158 1.00 0.00 C ATOM 19 CD1 LEU A 2 6.746 8.187 10.000 1.00 0.00 C ATOM 20 CD2 LEU A 2 4.489 7.148 9.747 1.00 0.00 C ATOM 0 HA LEU A 2 4.300 6.291 7.313 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.820 8.000 7.360 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.231 8.664 7.685 1.00 0.00 H new ATOM 0 HG LEU A 2 6.354 6.241 9.163 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.801 7.818 11.024 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.751 8.248 9.582 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.290 9.177 9.995 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.544 6.779 10.771 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.034 8.138 9.742 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.884 6.468 9.148 1.00 0.00 H new ATOM 32 N GLY A 3 4.075 6.542 4.675 1.00 0.00 N ATOM 33 CA GLY A 3 3.700 6.989 3.345 1.00 0.00 C ATOM 34 C GLY A 3 4.771 6.525 2.358 1.00 0.00 C ATOM 35 O GLY A 3 4.515 6.408 1.160 1.00 0.00 O ATOM 0 H GLY A 3 3.722 5.619 4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.728 6.581 3.068 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.609 8.075 3.322 1.00 0.00 H new ATOM 39 N ALA A 4 5.982 6.253 2.878 1.00 0.00 N ATOM 40 CA ALA A 4 7.083 5.792 2.036 1.00 0.00 C ATOM 41 C ALA A 4 6.777 4.445 1.363 1.00 0.00 C ATOM 42 O ALA A 4 7.188 4.218 0.225 1.00 0.00 O ATOM 43 CB ALA A 4 8.364 5.685 2.873 1.00 0.00 C ATOM 0 H ALA A 4 6.214 6.345 3.867 1.00 0.00 H new ATOM 0 HA ALA A 4 7.220 6.525 1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.183 5.341 2.242 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.611 6.663 3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.209 4.975 3.686 1.00 0.00 H new ATOM 48 N THR A 5 6.059 3.551 2.051 1.00 0.00 N ATOM 49 CA THR A 5 5.729 2.252 1.475 1.00 0.00 C ATOM 50 C THR A 5 4.581 2.385 0.481 1.00 0.00 C ATOM 51 O THR A 5 3.950 3.428 0.470 1.00 0.00 O ATOM 52 CB THR A 5 5.336 1.274 2.585 1.00 0.00 C ATOM 53 OG1 THR A 5 4.822 1.999 3.694 1.00 0.00 O ATOM 54 CG2 THR A 5 6.563 0.471 3.021 1.00 0.00 C ATOM 55 OXT THR A 5 4.349 1.440 -0.255 1.00 0.00 O ATOM 0 H THR A 5 5.701 3.703 2.994 1.00 0.00 H new ATOM 0 HA THR A 5 6.606 1.873 0.951 1.00 0.00 H new ATOM 0 HB THR A 5 4.573 0.591 2.213 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.568 1.374 4.405 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.281 -0.225 3.811 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.954 -0.086 2.170 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.329 1.151 3.393 1.00 0.00 H new