Hello: I am using loop refinement protocol based on known PDB file method for loop refinement. What surprised me is that: the occupancy for each atom in the refined structure is more than 1. here is some list, can you tell me why?
THX
-----------------------------Loop refinement---------------------------------------------- EXPDTA THEORETICAL MODEL, MODELLER 9v8 2011/02/18 21:54:47 REMARK 6 MODELLER OBJECTIVE FUNCTION: -11.8879 ATOM 1 N SER A 1 53.405 4.206 73.937 59.86 59.86 ATOM 2 CA SER A 1 54.091 5.156 73.036 59.86 59.86 ATOM 3 CB SER A 1 53.358 5.255 71.687 59.86 59.86 ATOM 4 OG SER A 1 53.443 4.020 70.992 59.86 59.86 ATOM 5 C SER A 1 54.148 6.519 73.639 59.86 59.86 ATOM 6 O SER A 1 54.469 6.679 74.816 59.86 59.86 ATOM 7 N ALA A 2 53.848 7.547 72.824 39.90 39.90 ATOM 8 CA ALA A 2 53.862 8.892 73.313 39.90 39.90
On 02/21/2011 11:08 AM, albert wrote: > I am using loop refinement protocol based on known PDB file method for > loop refinement. What surprised me is that: the occupancy for each atom > in the refined structure is more than 1.
It's impossible to tell what your problem is without seeing your input files.
However, Modeller does not use the occupancy field. If one is present in your input PDB, it'll leave whatever value is there. If it has to add atoms, those atoms will be given an occupancy of 1.
Ben Webb, Modeller Caretaker
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albert
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Modeller Caretaker