Re: [phenixbb] Phenix eLBOW output cif missing Chi angle information

Please send me the files directly. NB. Any files sent to me will be held in strictest confidence. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : [email protected] Fax : 510-486-5909 Web : CCI.LBL.gov On Fri, Oct 2, 2015 at 2:24 PM, Xiao Lei wrote:

Hi Nigel, I did import the restraint (the cif file generated from eLBOW) into coot and still has the error issue. Thanks

Xiao On Oct 2, 2015 1:23 PM, "Nigel Moriarty" wrote:

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Did you load the restraints dictionary from eLBOW into coot using File -> Import CIF dictionary?

Cheers

Nigel

--- Nigel W. Moriarty Building 33R0349, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : [email protected] Fax : 510-486-5909 Web : CCI.LBL.gov

On Fri, Oct 2, 2015 at 12:26 PM, Xiao Lei wrote:

...

Hi Phenix BB members,

I tried to generate restraints of 3-METHYL-BETA-D-ASPARTIC ACID (PDB 3 letter code ACB, http://www.rcsb.org/pdb/ligand/ligandsummary.do?hetId=ACB). I am using this as a template for D-iso-aspartic acid in my model because I can not find a 3 letter code for the exact D-iso-aspartic acid (I know for L-iso-aspartic acid the code is IAS but no code for D-iso-aspartic acid)

I can search in Phenix eLBOW (Mac Phenix Version 1.10pre) with code ACB and I can find the code and right compound, I tried to generate restraints of ACB using eLBOW and I got a cif and pdb output of the compound. However when I import the compound into coot, delete the methyl group to make the compound a D-isoAsp, and click "edit chi angles", I receive an error: This residue does not have assigned torsion/chi angles". I do not know what I should do to fix the problem. I thought eLBOW would automatically generate Chi angles but actually it did not in my case. I appreciate if you have any input on this.

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