NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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550633 |
2lze   |
18749 | cing | 1-original | 4 | XPLOR/CNS | molecular system |
remarks parameters for zn patch
bonds C OC1 1000.0 1.22
bonds C OC2 1000.0 1.22
bonds CT S1 1000.0 1.81
bonds CT S2 1000.0 1.81
bonds S ZN 500.0 2.30
bonds S1 ZN 500.0 2.30
bonds S2 ZN 500.0 2.30
bonds NB ZN 500.0 2
bonds OC ZN 500.0 2
bonds OC1 ZN 500.0 2
bonds OC2 ZN 500.0 2
improper HA HA CT S1 500.0 0 -73.23
improper HA HA CT S2 500.0 0 -73.23
improper C CT OC OC2 500.0 0 0.0
nonbonded OC1 1.0244 2.6406 1.0244 2.6406
nonbonded OC2 1.0244 2.6406 1.0244 2.6406
nonbonded S1 0.0239 3.3854 0.0239 3.3854
nonbonded S2 0.0239 3.3854 0.0239 3.3854
angles CT C OC2 500.0 118
angles OC C OC2 500.0 124
angles CT CT S1 500.0 109.5
angles HA CT S1 500.0 109.5
angles CT CT S2 500.0 109.5
angles HA CT S2 500.0 109.5
angles CT C OC1 500.0 118
angles OC1 C OC 500.0 124
angles ZN NB CR 250.0 126
angles ZN NB CV 250.0 129
angles ZN S CT 250.0 109.5
angles ZN S1 CT 250.0 109.5
angles ZN S2 CT 250.0 109.5
angles ZN OC C 250.0 109.5
angles ZN OC1 C 250.0 109.5
angles ZN OC2 C 250.0 109.5
angles S ZN S 250.0 109.5
angles OC ZN S 250.0 109.5
angles S2 ZN S1 250.0 90
angles S1 ZN OC2 250.0 90
angles OC2 ZN OC1 250.0 90
angles OC1 ZN S2 250.0 90
angles S1 ZN OC1 250.0 90
angles S2 ZN OC2 250.0 180
angles S1 ZN NB 250.0 90
angles S2 ZN NB 250.0 90
angles OC1 ZN NB 250.0 180
angles OC2 ZN NB 250.0 90
! eps sigma eps(1:4) sigma(1:4)
! (kcal/mol) (A)
! ---------------------------------------
NONBonded ZN 0.0430 3.3676 0.0430 3.3676 ! garbage
NONBonded MG 0.2000 2.8509 0.2000 2.8509 ! G U E S S
REMARKS zinc and such,...
MASS NB 28.013 ! nitrogen
MASS S 32.06000! sulphur
MASS S1 32.06000! sulphur
MASS S2 32.06000! sulphur
MASS OC 15.9994! oxygen
MASS OC1 15.9994! oxygen
MASS OC2 15.9994! oxygen
MASS ZN 65.3700 ! ZINC
MASS MG 24.30500
PRESidue ZNK { disulfide bridge ...CYS CYS...
\DISU/ }
DELETE BOND 5ZN 5NE2
DELETE IMPR 5NE2 5CD2 5CE1 5ZN
GROUP
MODIfy ATOM 1CB CHARge= 0.19 END
MODIfy ATOM 1SG TYPE=S1 CHARge=-0.19 END
DELEte ATOM 1HG CHARge= 0.0 END
GROUP
MODIfy ATOM 2CB CHARge= 0.19 END
MODIfy ATOM 2SG TYPE=S2 CHARge=-0.19 END
DELEte ATOM 2HG CHARge= 0.0 END
GROUP
MODIfy ATOM 3CG CHARge= 0.19 END
MODIfy ATOM 3OD1 TYPE=OC1 CHARge=-0.19 END
GROUP
MODIfy ATOM 4CD CHARge= 0.19 END
MODIfy ATOM 4OE2 TYPE=OC2 CHARge=-0.19 END
GROUP
MODIfy ATOM 5CD2 CHARge= 0.095 END
MODIfy ATOM 5CE1 CHARge= 0.095 END
MODIfy ATOM 5NE2 TYPE=NB CHARge=-0.19 END
MODIfy ATOM 5ZN TYPE=ZN CHARge=+2.0 END
ADD BOND 5ZN 1SG
ADD BOND 5ZN 2SG
ADD BOND 5ZN 3OD1
ADD BOND 5ZN 4OE2
ADD BOND 5ZN 5NE2
ADD ANGLe 5ZN 1SG 1CB
ADD ANGLe 5ZN 2SG 2CB
ADD ANGLe 5ZN 3OD1 3CG
ADD ANGLe 5ZN 4OE2 4CD
ADD ANGLe 5ZN 5NE2 5CE1
ADD ANGLe 5ZN 5NE2 5CD2
ADD ANGLe 1SG 5ZN 2SG
ADD ANGLe 1SG 5ZN 3OD1
ADD ANGLe 1SG 5ZN 4OE2
ADD ANGLe 1SG 5ZN 5NE2
ADD ANGLe 2SG 5ZN 3OD1
ADD ANGLe 2SG 5ZN 4OE2
ADD ANGLe 2SG 5ZN 5NE2
ADD ANGLe 3OD1 5ZN 4OE2
ADD ANGLe 3OD1 5ZN 5NE2
ADD ANGLe 4OE2 5ZN 5NE2
END {DISU}
PRESidue ZNH { disulfide bridge ...CYS CYS...
\DISU/ }
DELETE BOND 3ZN 3SG
GROUP
MODIfy ATOM 1CB CHARge= 0.19 END
MODIfy ATOM 1SG TYPE=S CHARge=-0.19 END
DELEte ATOM 1HG CHARge= 0.0 END
GROUP
MODIfy ATOM 2CG CHARge= 0.19 END
MODIfy ATOM 2OD1 TYPE=OC CHARge=-0.19 END
GROUP
MODIfy ATOM 3CB CHARge= 0.19 END
MODIfy ATOM 3SG TYPE=S CHARge=-0.19 END
MODIfy ATOM 3ZN TYPE=ZN CHARge=+2.0 END
ADD BOND 3ZN 1SG
ADD BOND 3ZN 2OD1
ADD BOND 3ZN 3SG
ADD ANGLe 3ZN 1SG 1CB
ADD ANGLe 3ZN 2OD1 2CG
ADD ANGLe 3ZN 3SG 3CB
ADD ANGLe 1SG 3ZN 2OD1
ADD ANGLe 1SG 3ZN 3SG
ADD ANGLe 3SG 3ZN 2OD1
END {DISU}
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