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 0.578 0.870 -2.522 1.00 0.00 N ATOM 32 CA GLY A 3 0.120 -0.320 -3.214 1.00 0.00 C ATOM 33 C GLY A 3 0.962 -1.537 -2.894 1.00 0.00 C ATOM 34 O GLY A 3 1.303 -2.317 -3.784 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.917 -0.518 -2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.139 -0.141 -4.289 1.00 0.00 H new ATOM 38 N PHE A 4 1.295 -1.703 -1.619 1.00 0.00 N ATOM 39 CA PHE A 4 2.099 -2.838 -1.182 1.00 0.00 C ATOM 40 C PHE A 4 1.206 -3.993 -0.746 1.00 0.00 C ATOM 41 O PHE A 4 1.491 -5.156 -1.030 1.00 0.00 O ATOM 42 CB PHE A 4 3.019 -2.431 -0.031 1.00 0.00 C ATOM 43 CG PHE A 4 2.327 -1.644 1.044 1.00 0.00 C ATOM 44 CD1 PHE A 4 1.694 -2.289 2.095 1.00 0.00 C ATOM 45 CD2 PHE A 4 2.311 -0.258 1.005 1.00 0.00 C ATOM 46 CE1 PHE A 4 1.058 -1.566 3.087 1.00 0.00 C ATOM 47 CE2 PHE A 4 1.677 0.469 1.994 1.00 0.00 C ATOM 48 CZ PHE A 4 1.049 -0.186 3.036 1.00 0.00 C ATOM 0 H PHE A 4 1.021 -1.067 -0.870 1.00 0.00 H new ATOM 0 HA PHE A 4 2.709 -3.165 -2.024 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.453 -3.328 0.410 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.844 -1.840 -0.428 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.698 -3.368 2.139 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.800 0.259 0.192 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.569 -2.080 3.901 1.00 0.00 H new ATOM 0 HE2 PHE A 4 1.672 1.548 1.953 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.552 0.380 3.809 1.00 0.00 H new ATOM 58 N MET A 5 0.123 -3.660 -0.055 1.00 0.00 N ATOM 59 CA MET A 5 -0.819 -4.665 0.425 1.00 0.00 C ATOM 60 C MET A 5 -1.647 -5.226 -0.727 1.00 0.00 C ATOM 61 O MET A 5 -2.431 -6.169 -0.487 1.00 0.00 O ATOM 62 CB MET A 5 -1.742 -4.063 1.485 1.00 0.00 C ATOM 63 CG MET A 5 -2.459 -2.804 1.025 1.00 0.00 C ATOM 64 SD MET A 5 -1.859 -1.318 1.850 1.00 0.00 S ATOM 65 CE MET A 5 -2.931 -0.076 1.132 1.00 0.00 C ATOM 66 OXT MET A 5 -1.506 -4.719 -1.859 1.00 0.00 O ATOM 0 H MET A 5 -0.126 -2.701 0.186 1.00 0.00 H new ATOM 0 HA MET A 5 -0.248 -5.480 0.871 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.483 -4.808 1.774 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.157 -3.833 2.375 1.00 0.00 H new ATOM 0 HG2 MET A 5 -2.333 -2.692 -0.052 1.00 0.00 H new ATOM 0 HG3 MET A 5 -3.528 -2.911 1.211 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.682 0.902 1.544 1.00 0.00 H new ATOM 0 HE2 MET A 5 -2.795 -0.059 0.051 1.00 0.00 H new ATOM 0 HE3 MET A 5 -3.969 -0.314 1.363 1.00 0.00 H new