To whom this may concern,

I’m an undergraduate student doing some research at KSTATE this summer and I’ve been assigned to work on a project that utilizes Chimera.

My professor is unavailable a lot of the time and I’ve been struggling a bit with a problem.

I’ve been successful at opening up the following PDB files:

1DHK     1DPX       1HYL       2CAU       3BLG      1OA6       1JBC      1OA5

I’m able to open up the .pdb files, proceed to use the commands “del solvent” and “del @ .b” in the command line.

I’m also able to go to ToolsàHigher Order Structure à Crystal Contacts before changing the contact distance from 1.0 to 4.0 and check mark the create copies of contacting molecules.

However when I attempt to do the following actions for the rest of the proteins I run into a variety of issues:

For example 2CAU:

When I attempt to “measure buried area #0 # 2-7,” I get the following response in my reply log:

#0, chain A: JACK BEAN vicilin

6 pairs of NCS asymmetric units of 2CAU contact at distance 1.0 A

  Atoms              MTRIX            SMTRY            Unit cell           MTRIXref           Copies

      1                      0                     4                 0  0  0                  0                       1

      1                      0                     5                 0  0  0                  0                       1

      1                      0                     6                 -1  0 -1                  0                       1

      1                      0                     8                 0  0  0                  0                       1

      1                      0                     9                 0  0 -1                  0                       1

      1                      0                    11                0  0 -1                  0                       1

C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 1

MSMSLIB 1.3 started on Local PC

Copyright M.F. Sanner (March 2000)

Compilation flags 

C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 1

MSMSLIB 1.3 started on Local PC

Copyright M.F. Sanner (March 2000)

Compilation flags 

C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 1

MSMSLIB 1.3 started on Local PC

Copyright M.F. Sanner (March 2000)

Compilation flags 

C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 0

MSMSLIB 1.3 started on Local PC

Copyright M.F. Sanner (March 2000)

Compilation flags 

C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 0

MSMSLIB 1.3 started on Local PC

Copyright M.F. Sanner (March 2000)

Compilation flags 

C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 0

MSMSLIB 1.3 started on Local PC

 

Copyright M.F. Sanner (March 2000)

Compilation flags 

C:\Program Files\Chimera 1.6.1\bin\mscalc.exe 1.400000 2.000000 0

MSMSLIB 1.3 started on Local PC

Copyright M.F. Sanner (March 2000)

Compilation flags [End of Reply Log]

So I’m not able to get back the calculations I want.

Also, when I attempt to use the Surface Analysis à Attributes Calculator to run the following function : sum(atom.buriedSASArea) and check the “Restrict formula domain to current selection, if any”  and “Save calculation results to file,” after selecting the “C” atoms I get the reply:

 Formula evaluation error: expecting vector argument in function

Is there something I need to do before I attempt these actions?

Also, I have very little experience with programs in general (I’m a chemistry major/upcoming experimental chemist working with theortical physicist…a little out of my element).

Thanks in advance,

-Yen Bui