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 0.738 0.548 -3.022 1.00 0.00 N ATOM 32 CA GLY A 3 1.301 -0.714 -3.468 1.00 0.00 C ATOM 33 C GLY A 3 2.122 -1.390 -2.391 1.00 0.00 C ATOM 34 O GLY A 3 3.271 -1.768 -2.614 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.495 -1.379 -3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.927 -0.541 -4.344 1.00 0.00 H new ATOM 38 N PHE A 4 1.519 -1.544 -1.221 1.00 0.00 N ATOM 39 CA PHE A 4 2.175 -2.181 -0.091 1.00 0.00 C ATOM 40 C PHE A 4 1.542 -3.534 0.188 1.00 0.00 C ATOM 41 O PHE A 4 2.226 -4.505 0.511 1.00 0.00 O ATOM 42 CB PHE A 4 2.058 -1.294 1.147 1.00 0.00 C ATOM 43 CG PHE A 4 0.639 -0.985 1.530 1.00 0.00 C ATOM 44 CD1 PHE A 4 -0.082 -0.020 0.846 1.00 0.00 C ATOM 45 CD2 PHE A 4 0.024 -1.662 2.572 1.00 0.00 C ATOM 46 CE1 PHE A 4 -1.389 0.265 1.191 1.00 0.00 C ATOM 47 CE2 PHE A 4 -1.282 -1.380 2.924 1.00 0.00 C ATOM 48 CZ PHE A 4 -1.990 -0.416 2.233 1.00 0.00 C ATOM 0 H PHE A 4 0.567 -1.233 -1.030 1.00 0.00 H new ATOM 0 HA PHE A 4 3.228 -2.324 -0.333 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.553 -1.785 1.984 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.589 -0.359 0.966 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.384 0.516 0.033 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.572 -2.418 3.115 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.940 1.018 0.648 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.749 -1.913 3.739 1.00 0.00 H new ATOM 0 HZ PHE A 4 -3.011 -0.195 2.506 1.00 0.00 H new ATOM 58 N MET A 5 0.224 -3.578 0.063 1.00 0.00 N ATOM 59 CA MET A 5 -0.534 -4.798 0.300 1.00 0.00 C ATOM 60 C MET A 5 -0.756 -5.567 -0.999 1.00 0.00 C ATOM 61 O MET A 5 0.018 -5.350 -1.955 1.00 0.00 O ATOM 62 CB MET A 5 -1.877 -4.470 0.958 1.00 0.00 C ATOM 63 CG MET A 5 -2.546 -3.206 0.431 1.00 0.00 C ATOM 64 SD MET A 5 -2.808 -3.237 -1.353 1.00 0.00 S ATOM 65 CE MET A 5 -2.718 -1.492 -1.740 1.00 0.00 C ATOM 66 OXT MET A 5 -1.704 -6.379 -1.050 1.00 0.00 O ATOM 0 H MET A 5 -0.347 -2.776 -0.203 1.00 0.00 H new ATOM 0 HA MET A 5 0.045 -5.430 0.974 1.00 0.00 H new ATOM 0 HB2 MET A 5 -2.554 -5.312 0.813 1.00 0.00 H new ATOM 0 HB3 MET A 5 -1.725 -4.365 2.032 1.00 0.00 H new ATOM 0 HG2 MET A 5 -3.505 -3.074 0.931 1.00 0.00 H new ATOM 0 HG3 MET A 5 -1.932 -2.343 0.687 1.00 0.00 H new ATOM 0 HE1 MET A 5 -2.862 -1.349 -2.811 1.00 0.00 H new ATOM 0 HE2 MET A 5 -3.496 -0.958 -1.195 1.00 0.00 H new ATOM 0 HE3 MET A 5 -1.741 -1.105 -1.450 1.00 0.00 H new