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 -50:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 2 6.174 5.630 6.594 1.00 0.00 N ATOM 14 CA LEU A 2 5.249 6.740 6.817 1.00 0.00 C ATOM 15 C LEU A 2 4.858 7.312 5.457 1.00 0.00 C ATOM 16 O LEU A 2 5.296 8.396 5.079 1.00 0.00 O ATOM 17 CB LEU A 2 5.926 7.822 7.674 1.00 0.00 C ATOM 18 CG LEU A 2 4.891 8.805 8.253 1.00 0.00 C ATOM 19 CD1 LEU A 2 4.318 9.681 7.135 1.00 0.00 C ATOM 20 CD2 LEU A 2 3.749 8.044 8.937 1.00 0.00 C ATOM 0 HA LEU A 2 4.361 6.393 7.345 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.479 7.352 8.487 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.651 8.368 7.069 1.00 0.00 H new ATOM 0 HG LEU A 2 5.390 9.434 8.990 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.587 10.373 7.553 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.124 10.245 6.665 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.835 9.050 6.390 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.028 8.755 9.340 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.255 7.399 8.210 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.151 7.436 9.748 1.00 0.00 H new ATOM 32 N GLY A 3 4.073 6.546 4.705 1.00 0.00 N ATOM 33 CA GLY A 3 3.677 6.956 3.368 1.00 0.00 C ATOM 34 C GLY A 3 4.752 6.507 2.380 1.00 0.00 C ATOM 35 O GLY A 3 4.502 6.414 1.178 1.00 0.00 O ATOM 0 H GLY A 3 3.702 5.643 5.000 1.00 0.00 H new ATOM 0 HA2 GLY A 3 2.715 6.514 3.107 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.553 8.038 3.326 1.00 0.00 H new ATOM 39 N ALA A 4 5.959 6.227 2.902 1.00 0.00 N ATOM 40 CA ALA A 4 7.064 5.790 2.053 1.00 0.00 C ATOM 41 C ALA A 4 6.770 4.455 1.350 1.00 0.00 C ATOM 42 O ALA A 4 7.168 4.268 0.199 1.00 0.00 O ATOM 43 CB ALA A 4 8.349 5.684 2.887 1.00 0.00 C ATOM 0 H ALA A 4 6.186 6.296 3.894 1.00 0.00 H new ATOM 0 HA ALA A 4 7.194 6.538 1.271 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.171 5.358 2.249 1.00 0.00 H new ATOM 0 HB2 ALA A 4 8.586 6.658 3.315 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.203 4.961 3.690 1.00 0.00 H new ATOM 48 N THR A 5 6.079 3.531 2.022 1.00 0.00 N ATOM 49 CA THR A 5 5.767 2.245 1.406 1.00 0.00 C ATOM 50 C THR A 5 4.850 2.438 0.202 1.00 0.00 C ATOM 51 O THR A 5 4.816 3.541 -0.319 1.00 0.00 O ATOM 52 CB THR A 5 5.090 1.323 2.424 1.00 0.00 C ATOM 53 OG1 THR A 5 4.876 0.049 1.834 1.00 0.00 O ATOM 54 CG2 THR A 5 3.748 1.923 2.845 1.00 0.00 C ATOM 55 OXT THR A 5 4.195 1.483 -0.180 1.00 0.00 O ATOM 0 H THR A 5 5.732 3.647 2.974 1.00 0.00 H new ATOM 0 HA THR A 5 6.699 1.789 1.071 1.00 0.00 H new ATOM 0 HB THR A 5 5.729 1.217 3.301 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.440 0.161 0.963 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.267 1.266 3.570 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.912 2.902 3.296 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.107 2.030 1.970 1.00 0.00 H new