USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 21 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -3.096 -0.924 -2.125 1.00 1.00 N ATOM 30 CA GLY A 3 -3.038 0.564 -2.159 1.00 1.00 C ATOM 31 C GLY A 3 -1.767 1.043 -1.455 1.00 1.00 C ATOM 32 O GLY A 3 -1.368 2.184 -1.582 1.00 1.00 O ATOM 0 HA2 GLY A 3 -3.049 0.915 -3.191 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -3.917 0.984 -1.670 1.00 1.00 H new ATOM 36 N PHE A 4 -1.129 0.180 -0.712 1.00 1.00 N ATOM 37 CA PHE A 4 0.114 0.584 -0.001 1.00 1.00 C ATOM 38 C PHE A 4 1.290 -0.285 -0.454 1.00 1.00 C ATOM 39 O PHE A 4 2.377 0.201 -0.698 1.00 1.00 O ATOM 40 CB PHE A 4 -0.183 0.355 1.482 1.00 1.00 C ATOM 41 CG PHE A 4 -0.792 -1.015 1.671 1.00 1.00 C ATOM 42 CD1 PHE A 4 -2.177 -1.188 1.559 1.00 1.00 C ATOM 43 CD2 PHE A 4 0.030 -2.111 1.964 1.00 1.00 C ATOM 44 CE1 PHE A 4 -2.740 -2.458 1.738 1.00 1.00 C ATOM 45 CE2 PHE A 4 -0.534 -3.380 2.143 1.00 1.00 C ATOM 46 CZ PHE A 4 -1.918 -3.553 2.031 1.00 1.00 C ATOM 0 H PHE A 4 -1.416 -0.788 -0.567 1.00 1.00 H new ATOM 0 HA PHE A 4 0.388 1.619 -0.206 1.00 1.00 H new ATOM 0 HB2 PHE A 4 0.734 0.440 2.064 1.00 1.00 H new ATOM 0 HB3 PHE A 4 -0.866 1.121 1.849 1.00 1.00 H new ATOM 0 HD1 PHE A 4 -2.811 -0.343 1.335 1.00 1.00 H new ATOM 0 HD2 PHE A 4 1.098 -1.977 2.052 1.00 1.00 H new ATOM 0 HE1 PHE A 4 -3.808 -2.593 1.650 1.00 1.00 H new ATOM 0 HE2 PHE A 4 0.099 -4.225 2.368 1.00 1.00 H new ATOM 0 HZ PHE A 4 -2.353 -4.532 2.171 1.00 1.00 H new ATOM 56 N MET A 5 1.081 -1.568 -0.567 1.00 1.00 N ATOM 57 CA MET A 5 2.184 -2.470 -1.001 1.00 1.00 C ATOM 58 C MET A 5 2.615 -2.134 -2.431 1.00 1.00 C ATOM 59 O MET A 5 3.153 -3.011 -3.088 1.00 1.00 O ATOM 60 CB MET A 5 1.591 -3.877 -0.933 1.00 1.00 C ATOM 61 CG MET A 5 0.329 -3.942 -1.796 1.00 1.00 C ATOM 62 SD MET A 5 0.723 -4.715 -3.384 1.00 1.00 S ATOM 63 CE MET A 5 -0.542 -6.008 -3.325 1.00 1.00 C ATOM 64 OXT MET A 5 2.400 -1.006 -2.844 1.00 1.00 O ATOM 0 H MET A 5 0.192 -2.031 -0.377 1.00 1.00 H new ATOM 0 HA MET A 5 3.071 -2.370 -0.375 1.00 1.00 H new ATOM 0 HB2 MET A 5 2.321 -4.608 -1.282 1.00 1.00 H new ATOM 0 HB3 MET A 5 1.352 -4.133 0.099 1.00 1.00 H new ATOM 0 HG2 MET A 5 -0.446 -4.513 -1.284 1.00 1.00 H new ATOM 0 HG3 MET A 5 -0.067 -2.939 -1.956 1.00 1.00 H new ATOM 0 HE1 MET A 5 -0.481 -6.618 -4.226 1.00 1.00 H new ATOM 0 HE2 MET A 5 -0.379 -6.636 -2.449 1.00 1.00 H new ATOM 0 HE3 MET A 5 -1.529 -5.549 -3.264 1.00 1.00 H new