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 110:sc= -1.19 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 7.125 2.781 6.997 1.00 0.00 N HETATM 2 CA DCY A 1 6.935 3.513 5.713 1.00 0.00 C HETATM 3 C DCY A 1 5.838 4.559 5.884 1.00 0.00 C HETATM 4 O DCY A 1 4.733 4.401 5.369 1.00 0.00 O HETATM 5 CB DCY A 1 8.255 4.187 5.313 1.00 0.00 C HETATM 6 SG DCY A 1 7.930 5.861 4.679 1.00 0.00 S HETATM 0 HB3 DCY A 1 8.922 4.238 6.173 1.00 0.00 H new HETATM 0 HB2 DCY A 1 8.761 3.593 4.552 1.00 0.00 H new HETATM 0 HA DCY A 1 6.640 2.816 4.929 1.00 0.00 H new HETATM 0 H2 DCY A 1 7.824 2.041 7.064 1.00 0.00 H new HETATM 0 H DCY A 1 6.556 3.020 7.809 1.00 0.00 H new ATOM 13 N LEU A 2 6.162 5.636 6.594 1.00 0.00 N ATOM 14 CA LEU A 2 5.205 6.718 6.807 1.00 0.00 C ATOM 15 C LEU A 2 4.811 7.294 5.454 1.00 0.00 C ATOM 16 O LEU A 2 5.198 8.409 5.104 1.00 0.00 O ATOM 17 CB LEU A 2 5.833 7.814 7.671 1.00 0.00 C ATOM 18 CG LEU A 2 5.640 7.471 9.149 1.00 0.00 C ATOM 19 CD1 LEU A 2 6.178 6.065 9.422 1.00 0.00 C ATOM 20 CD2 LEU A 2 6.398 8.483 10.012 1.00 0.00 C ATOM 0 H LEU A 2 7.073 5.783 7.029 1.00 0.00 H new ATOM 0 HA LEU A 2 4.324 6.332 7.320 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.895 7.907 7.444 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.373 8.777 7.447 1.00 0.00 H new ATOM 0 HG LEU A 2 4.578 7.508 9.394 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.040 5.821 10.475 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.638 5.343 8.809 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.239 6.028 9.177 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.260 8.238 11.065 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.459 8.447 9.767 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.015 9.485 9.819 1.00 0.00 H new ATOM 32 N GLY A 3 4.085 6.500 4.673 1.00 0.00 N ATOM 33 CA GLY A 3 3.692 6.907 3.336 1.00 0.00 C ATOM 34 C GLY A 3 4.779 6.454 2.363 1.00 0.00 C ATOM 35 O GLY A 3 4.531 6.300 1.167 1.00 0.00 O ATOM 0 H GLY A 3 3.759 5.573 4.946 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.733 6.462 3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.566 7.989 3.289 1.00 0.00 H new ATOM 39 N ALA A 4 5.996 6.228 2.893 1.00 0.00 N ATOM 40 CA ALA A 4 7.110 5.779 2.066 1.00 0.00 C ATOM 41 C ALA A 4 6.797 4.453 1.360 1.00 0.00 C ATOM 42 O ALA A 4 7.258 4.226 0.241 1.00 0.00 O ATOM 43 CB ALA A 4 8.369 5.630 2.929 1.00 0.00 C ATOM 0 H ALA A 4 6.222 6.350 3.880 1.00 0.00 H new ATOM 0 HA ALA A 4 7.279 6.531 1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.199 5.294 2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.618 6.591 3.378 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.186 4.898 3.716 1.00 0.00 H new ATOM 48 N THR A 5 6.017 3.578 2.001 1.00 0.00 N ATOM 49 CA THR A 5 5.674 2.298 1.391 1.00 0.00 C ATOM 50 C THR A 5 4.904 2.511 0.091 1.00 0.00 C ATOM 51 O THR A 5 5.297 1.935 -0.909 1.00 0.00 O ATOM 52 CB THR A 5 4.826 1.467 2.357 1.00 0.00 C ATOM 53 OG1 THR A 5 5.388 1.539 3.659 1.00 0.00 O ATOM 54 CG2 THR A 5 4.797 0.011 1.891 1.00 0.00 C ATOM 55 OXT THR A 5 3.931 3.247 0.116 1.00 0.00 O ATOM 0 H THR A 5 5.618 3.732 2.927 1.00 0.00 H new ATOM 0 HA THR A 5 6.599 1.766 1.169 1.00 0.00 H new ATOM 0 HB THR A 5 3.809 1.859 2.378 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.801 2.067 4.240 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.193 -0.580 2.580 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.365 -0.043 0.892 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.813 -0.384 1.869 1.00 0.00 H new TER 63 THR A 5