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 0.634 0.141 -3.239 1.00 0.00 N ATOM 32 CA GLY A 3 1.380 -1.011 -3.713 1.00 0.00 C ATOM 33 C GLY A 3 1.978 -1.836 -2.587 1.00 0.00 C ATOM 34 O GLY A 3 2.533 -2.907 -2.825 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.721 -1.643 -4.309 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.179 -0.673 -4.372 1.00 0.00 H new ATOM 38 N PHE A 4 1.856 -1.343 -1.360 1.00 0.00 N ATOM 39 CA PHE A 4 2.379 -2.048 -0.200 1.00 0.00 C ATOM 40 C PHE A 4 1.562 -3.305 0.056 1.00 0.00 C ATOM 41 O PHE A 4 2.093 -4.349 0.434 1.00 0.00 O ATOM 42 CB PHE A 4 2.330 -1.140 1.030 1.00 0.00 C ATOM 43 CG PHE A 4 0.941 -0.901 1.557 1.00 0.00 C ATOM 44 CD1 PHE A 4 0.078 -0.031 0.909 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.499 -1.550 2.700 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.199 0.188 1.390 1.00 0.00 C ATOM 47 CE2 PHE A 4 -0.777 -1.336 3.185 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.627 -0.466 2.529 1.00 0.00 C ATOM 0 H PHE A 4 1.399 -0.457 -1.145 1.00 0.00 H new ATOM 0 HA PHE A 4 3.414 -2.329 -0.395 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.937 -1.582 1.820 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.783 -0.181 0.780 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.408 0.482 0.017 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.160 -2.230 3.217 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.861 0.869 0.876 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.110 -1.848 4.076 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.625 -0.298 2.906 1.00 0.00 H new ATOM 58 N MET A 5 0.262 -3.183 -0.160 1.00 0.00 N ATOM 59 CA MET A 5 -0.661 -4.296 0.036 1.00 0.00 C ATOM 60 C MET A 5 -0.701 -5.190 -1.198 1.00 0.00 C ATOM 61 O MET A 5 0.114 -6.134 -1.270 1.00 0.00 O ATOM 62 CB MET A 5 -2.066 -3.776 0.350 1.00 0.00 C ATOM 63 CG MET A 5 -2.511 -2.633 -0.551 1.00 0.00 C ATOM 64 SD MET A 5 -4.305 -2.508 -0.682 1.00 0.00 S ATOM 65 CE MET A 5 -4.477 -0.879 -1.406 1.00 0.00 C ATOM 66 OXT MET A 5 -1.547 -4.940 -2.083 1.00 0.00 O ATOM 0 H MET A 5 -0.183 -2.320 -0.473 1.00 0.00 H new ATOM 0 HA MET A 5 -0.305 -4.886 0.881 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.777 -4.597 0.258 1.00 0.00 H new ATOM 0 HB3 MET A 5 -2.097 -3.442 1.387 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.113 -1.695 -0.164 1.00 0.00 H new ATOM 0 HG3 MET A 5 -2.087 -2.773 -1.545 1.00 0.00 H new ATOM 0 HE1 MET A 5 -5.534 -0.654 -1.550 1.00 0.00 H new ATOM 0 HE2 MET A 5 -4.035 -0.137 -0.741 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.967 -0.853 -2.369 1.00 0.00 H new