NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id bmrb_id cing stage position program type
608885 2mzi 25489 cing 1-original 5 unknown unknown 

; Include Position restraint file
#ifdef POSRES
#include "posre.itp"
#endif

; Strong position restraints for InflateGRO
#ifdef STRONG_POSRES
#include "strong_posre.itp"
#endif

; Include distance restraint files
#ifdef DISRES
#include "../restr/cs_noe/zncl.itp"  ; keep during em
#include "../restr/cs_noe/disre.itp"
#include "../restr/cs_noe/pre_y.itp"
#include "../restr/cs_noe/pre_z.itp"
#include "../restr/cs_noe/dmpc.itp"
#include "../restr/cs_noe/cs_235.itp"
#include "../restr/cs_noe/repulsives.itp"
#endif

; CS EM
#ifdef DISRES_CS
#include "../restr/cs_noe/cs_em_235.itp"  ; keep during em
#endif

; Include dihedral restraint files
#ifdef DIHRES
#include "../restr/cs_noe/dihre.itp"
#endif

; Include water topology
#include "steve4LJ.ff/spc.itp"

#ifdef POSRES_WATER
; Position restraint for each water oxygen
[ position_restraints ]
;  i funct       fcx        fcy        fcz
   1    1       1000       1000       1000
#endif

; Include topology for ions
#include "steve4LJ.ff/ions.itp"

[ system ]
; Name
Protein in water

[ molecules ]
; Compound        #mols
Protein     1
;C3S 6
SOL 9200
CL 3

Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Monday, April 29, 2024 3:43:43 PM GMT (wattos1)