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 31 N GLY A 3 0.746 0.821 -2.547 1.00 0.00 N ATOM 32 CA GLY A 3 0.267 -0.357 -3.247 1.00 0.00 C ATOM 33 C GLY A 3 0.968 -1.630 -2.812 1.00 0.00 C ATOM 34 O GLY A 3 1.124 -2.558 -3.604 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.805 -0.463 -3.078 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.409 -0.219 -4.319 1.00 0.00 H new ATOM 38 N PHE A 4 1.388 -1.678 -1.551 1.00 0.00 N ATOM 39 CA PHE A 4 2.070 -2.856 -1.024 1.00 0.00 C ATOM 40 C PHE A 4 1.071 -3.963 -0.711 1.00 0.00 C ATOM 41 O PHE A 4 1.370 -5.147 -0.863 1.00 0.00 O ATOM 42 CB PHE A 4 2.873 -2.514 0.233 1.00 0.00 C ATOM 43 CG PHE A 4 2.245 -1.468 1.111 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.317 -1.821 2.077 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.591 -0.133 0.975 1.00 0.00 C ATOM 46 CE1 PHE A 4 0.743 -0.861 2.890 1.00 0.00 C ATOM 47 CE2 PHE A 4 2.021 0.830 1.785 1.00 0.00 C ATOM 48 CZ PHE A 4 1.096 0.467 2.743 1.00 0.00 C ATOM 0 H PHE A 4 1.269 -0.920 -0.879 1.00 0.00 H new ATOM 0 HA PHE A 4 2.760 -3.207 -1.792 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.013 -3.423 0.817 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.863 -2.171 -0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.039 -2.858 2.196 1.00 0.00 H new ATOM 0 HD2 PHE A 4 3.314 0.158 0.228 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.020 -1.149 3.639 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.299 1.867 1.669 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.649 1.219 3.376 1.00 0.00 H new ATOM 58 N MET A 5 -0.118 -3.565 -0.276 1.00 0.00 N ATOM 59 CA MET A 5 -1.169 -4.519 0.059 1.00 0.00 C ATOM 60 C MET A 5 -1.669 -5.236 -1.190 1.00 0.00 C ATOM 61 O MET A 5 -2.514 -4.656 -1.905 1.00 0.00 O ATOM 62 CB MET A 5 -2.337 -3.806 0.747 1.00 0.00 C ATOM 63 CG MET A 5 -1.907 -2.819 1.819 1.00 0.00 C ATOM 64 SD MET A 5 -1.966 -1.108 1.252 1.00 0.00 S ATOM 65 CE MET A 5 -3.542 -0.584 1.922 1.00 0.00 C ATOM 66 OXT MET A 5 -1.210 -6.369 -1.445 1.00 0.00 O ATOM 0 H MET A 5 -0.379 -2.588 -0.147 1.00 0.00 H new ATOM 0 HA MET A 5 -0.748 -5.258 0.741 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.923 -3.278 -0.006 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.993 -4.552 1.195 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.552 -2.931 2.690 1.00 0.00 H new ATOM 0 HG3 MET A 5 -0.893 -3.056 2.140 1.00 0.00 H new ATOM 0 HE1 MET A 5 -3.723 0.457 1.655 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.337 -1.207 1.512 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.527 -0.683 3.007 1.00 0.00 H new