Hello Charles, I am working on determine the orientation and interface of two α-helices with PRE data from multiple MTSL spin labels. We generate several MTSL-labeled cysteine residues and calculate structure with standard simulated annealing protocol (anneal.py). The restrains used are NOEs (residues mutated not included), PRE distances, h-bonds and dihedral angles. Since our protein only contain two α-helices, I think it is very important to exclude the energy contribution from different MTSL groups. What should I do? While searching the previous posts, I noticed that there is a 'setconstraints' command and protocols such as 'saWithPreAll-3conf.py'. But I can not find them in the Xplor package(2.21). Where can I find the detail explanation and examples? Thank you very much for your help. Yi Zhang
------------------------------------------------------------------------------------------------------------ Yi Zhang Beijing NMR Center Peking University Beijing, 100871 China E-mail: [email protected] ------------------------------------------------------------------------------------------------------------
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