[phenixbb] Small change in molprobity report on output pdb between dev-2873 and dev-2919?

Pavel Afonine pafonine at lbl.gov
Mon Oct 9 09:44:13 PDT 2017


Hi Boaz,

I had to disable it because it required re-calculation of all other 
Molprobity metrics twice, which it time waste.

@developers: Can someone from Richardson Lab fix this?

Pavel


On 10/9/17 09:35, Boaz Shaanan wrote:
> Hi,
>
> I noticed a small change in output pdb between these two versions in 
> the molprobity report  (these are two different runs, so ignore the 
> numerical values)t:
>
> _dev-2919:_
>
> REMARK   3  REMARK   3
> REMARK   3  MOLPROBITY STATISTICS.
> REMARK   3    ALL-ATOM CLASHSCORE : 3.13
> RAMACHANDRAN PLOT:
> REMARK   3      OUTLIERS : 0.46  %
> REMARK   3      ALLOWED  : 3.24  %
> REMARK   3      FAVORED  : 96.30 %
>
> _dev-2873:_
>
> REMARK   3 MOLPROBITY STATISTICS.
> REMARK   3   ALL-ATOM CLASHSCORE : 2.56
> REMARK   3   MOLPROBITY SCORE    : 1.24  This line is missing from the 
> newer version
> REMARK   3   RAMACHANDRAN PLOT:
> REMARK   3     OUTLIERS : 0.46  %
> REMARK   3     ALLOWED  : 2.78  %
> REMARK   3     FAVORED  : 96.76 %
>
> I am just wondering whether this change is intentional.
>
>    Cheers,
>
> Boaz
> /Boaz Shaanan, Ph.D.
> Dept. of Life Sciences
> Ben-Gurion University of the Negev
> Beer-Sheva 84105
> Israel
>
> E-mail: bshaanan at bgu.ac.il
> Phone: 972-8-647-2220  Skype: boaz.shaanan
> Fax:   972-8-647-2992 or 972-8-646-1710 /
> //
> //
> /
>
> /
>
>
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