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 subtype subsubtype
9001 1n8c 5730 cing 1-original 4 AMBER distance hydrogen bond simple



# Stop Res 22 H3T hyroxyl from forming h bonds across the groove
 &rst
 iat(1) =    4     , iat(2) =    22   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'O1P ' , atnam(2) = 'H3T ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     = 10.800 ,
 r2     = 11.300   , r3     = 20.000  , r4    = 22.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end


# Stop H3T hyroxyl from forming h bonds across the groove
 &rst
 iat(1) =    5     , iat(2) =    22   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'O1P ' , atnam(2) = 'H3T ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     = 10.800 ,
 r2     = 11.300   , r3     = 20.000  , r4    = 22.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# Stop Res 11 H3T hyroxyl from forming h bonds across the groove
 &rst
 iat(1) =   15     , iat(2) =    11   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'O1P ' , atnam(2) = 'H3T ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     = 10.800 ,
 r2     = 11.300   , r3     = 20.000  , r4    = 22.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

# Stop Res 11 H3T hyroxyl from forming h bonds across the groove
 &rst
 iat(1) =   16     , iat(2) =    11   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'O1P ' , atnam(2) = 'H3T ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     = 10.800 ,
 r2     = 11.300   , r3     = 20.000  , r4    = 22.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end




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