I'll take a look. Thanks for noticing! -Christopher Williams ---Richardson Lab On Mon, Oct 9, 2017 at 12:44 PM, Pavel Afonine wrote:

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: [email protected] Phone: 972-8-647-2220 Skype: boaz.shaanan Fax: 972-8-647-2992 or 972-8-646-1710 *

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