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Finds the ineraction energy (IE) for the specified residue over the interface (interface=1) or the entire pose (interface=0). Then applies an interaction penalty if the IE is above the specified cutoff, such that penalty = sum (IE(res)-(cutoff)). e.g. if the residue is a trp with IE -5 and cutoff of -6.5 the penalty is 1.5.
<ResidueIE name="(&string)" scorefxn="(score12 &string)" score_type="(total_score &string)" energy_cutoff="(0.0 &float)" restype3="(TRP &string; 3 letter code)" interface="(0 &bool)" whole_pose(0 &bool) selector="(&residue_selector)" jump_number="(1 &float)" interface_distance_cutoff="(8.0 &float)" max_penalty="(1000.0 &float)" penalty_factor="(1.0 & float)"/>One way to use this filter is to look at IE over real protein interfaces, see stats below. One would then set the cutoff at mean + SD, e.g. at -6.5 for Trp.
IE statistics have been calculated for aromatics by Alex Ford (ZDOCK, prot/prot set) and Sagar Khare (CSAR, prot/ligand) sets (number of samples in paren):
| Values: | mean(CSAR) | SD(CSAR) | mean(ZDOCK) | SD (ZDOCK) |
|---|---|---|---|---|
| W | -8.8 (82) | 2.3 | -8.6 | 2.0 |
| F | -7.3 (128) | 2 | -7 | 1.9 |
| Y | -7.4 (108) | 1.7 | -6.5 | 2.2 |