Re: [ccp4bb] Contact Surface Area

2009-09-28 Thread Eugene Krissinel
PISA reports ASA/BSA on residue level as well. Internally, it keeps information on atomic level (including ASA/BSA "per atom"), but the atom-level output was never done. The reason is, I could never imagine that such level of description has any good meaning. "Surface area" is an abstraction for _m

Re: [ccp4bb] Contact Surface Area

2009-09-28 Thread Eleanor Dodson
Daniel Bonsor wrote: I am trying to calculate the contact surface area of a loop. Using ArealMol I only get the overall contact surface area per residue. Is there any way to get it per atom or does anyone know of a program (online/software) which will perform this task. Thanks in advance Dan

Re: [ccp4bb] Contact Surface Area

2009-09-25 Thread Brad Bennett
Hi Dan- There's an online server and program called DPX which will calculate the depth of all the atoms in your PDB file. An atom's depth is defined as the minimum distance it is to the nearest solvent accessible atom, with depth = 0 meaning the atom is not buried at all (most likely at the protein

Re: [ccp4bb] Contact Surface Area

2009-09-25 Thread Daniel Bonsor
Sorry I should of made this clearer in my original post. Thanks anyway to people who have responded thus far. I am trying to calculate the buried surface area of a loop which folds from a disordered to an ordered state. I am looking for a program that will allow me to calculate; (1) the buried s

[ccp4bb] Contact Surface Area

2009-09-25 Thread Daniel Bonsor
I am trying to calculate the contact surface area of a loop. Using ArealMol I only get the overall contact surface area per residue. Is there any way to get it per atom or does anyone know of a program (online/software) which will perform this task. Thanks in advance Dan Daniel A. Bonsor, Bost