Hello Charles, I am working on determine the orientation and interface of two ?-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 ?-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: zhang_yi at pku.edu.cn ------------------------------------------------------------------------------------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20100903/55cc1a3f/attachment.html
