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Re: [ccp4bb]: warp/refmac5 bug?
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> Dear all,
> I'm getting an error message when auto-building hydrogens into
> my structure with refmac5 and then cycling through to warp to find new
> waters. The message,
> Illegal atom name: 1HG1 ILE A
> arrives while reading in the pdb generated by refmac5 to warp. Any
That's Victor's code so I am not sure, but after a quick look at source
I can see that the valid atom names are:
DATA AT/' H','HE','LI','BE',' B',' C',' N',' O',' F','NE',
* 'NA','MG','AL','SI',' P',' S','CL','AR',' K','CA',
* 'SC','TI',' V','CR','MN','FE','CO','NI','CU','ZN',
* 'GA','GE','AS','SE','BR','KR','RB','SR',' Y','ZR',
* 'SB','TE',' I','XE','CS','BA','LA','CE','PR','ND',
* 'LU','HF','TA',' W','RE','OS','IR','PT','AU','HG',
* 'PA',' U','NP','PU','AM','CM','BK','CF','ES','FM'/
ARP the checks:
ie '1HG1' is an illegal name.
' HG1' is OK.
I guess we have to fix that to get compatible with refmac5.
Again, thanx to Garib, refmac5 is/will be handling arp/warp issues
much better. We also have to make changes in arp_warp,
which have started but are not finished or ready for release.
So, for a couple of months more I would restrain myself to refmac4,
when used together with arp_warp, at least for 'unusual'
options like that or at the first sight of arp/warp - refmac5