Hi everyone
I'm beginner of ROSETTA/Linux commandline, so please explain problems easily
I can model protonated histidine residue(HIS_P?) by docking_prepack application
mkdir pre_pHDock_5.0
docking_prepack_protocol.static.linuxgccrelease \
-s Y29Hbr/3qwq_D1_prep_0001_Y29H_br_0001.pdb \
-dock_ppk \
-pH:pH_mode -pH:value_pH 5.0 \
-ex1 -ex2aro \
-score:weights pH_standard.wts \
-out:path:all ./pre_pHDock_5.0
But when I execute docking_protocol application, my protonated histidine(HIS_P) goes back to normal histidine(HIS)
mkdir pHDock_5.0_fix
docking_protocol.static.linuxgccrelease \
-s pre_pHDock_5.0/3qwq_D1_prep_0001_Y29H_br_0001_0001.pdb \
-partners A_B \
-pH:pH_mode -value_pH 5.0 \
-keep_input_protonation_state \
-docking_local_refine \
-ex1 -ex2aro \
-nstruct 50 \
-out:path:all ./pHDock_5.0_fix
what is my problems and how can I solve them :(
Category:
Post Situation:
Umm...
I can model protonated histidine docikng via score option (from pKa)
I will test other proteins and update this post