NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type subtype subsubtype
1524 1aou cing 1-original 2 XPLOR/CNS distance NOE ambi


!The ambiguous restraints that are commented out have moved into
!the ordinary restraint list at some point during the caluclations

!NH-X intensities at 0.2 lev sh2assstp2.mat
!STRONG 2.7 (>8 contours)
!MEDIUM 3.5 (4<= contours <= 8)
!WEAK   5.0 (<4 contours)

!Residue E1  (201)

!Residue P2  (202)

!Residue Q3  (203)

!Residue pY4 (204)
assign (( segid "fSH2" and resid 204 and name he*) or ( segid "fSH2" and resid 60 and name hd2 ))
( segid "fSH2" and resid 60 and name hb1  ) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 204 and name he*) or ( segid "fSH2" and resid 60 and name hd2 ))
( segid "fSH2" and resid 60 and name hb2  ) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 204 and name hn) or ( segid "fSH2" and resid 205 and name hn ))
( segid "fSH2" and resid 204 and name ha) 0.0 1.8 2.7

assign (( segid "fSH2" and resid 204 and name hn) or ( segid "fSH2" and resid 205 and name hn ))
( segid "fSH2" and resid 204 and name hb1) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 204 and name hn) or ( segid "fSH2" and resid 205 and name hn ))
( segid "fSH2" and resid 204 and name hb2) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid*205 and name ha) or ( segid "fSH2" and resid 38 and name hb ))
!       (( segid "fSH2" and resid 204 and name hn) or (segid "fSH2" and resid*205 and name hn )) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 204 and name hn) or ( segid "fSH2" and resid*205 and name hn ))
!( segid "fSH2" and resid*61 and name ha) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 205 and name ha) or ( segid "fSH2" and resid*38 and name hb ))
!( segid "fSH2" and resid*204 and name hd*) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 205 and name ha) or ( segid "fSH2" and resid 38 and name hb ))
!( segid "fSH2" and resid 204 and name he*) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 204 and name hn) or ( segid "fSH2" and resid 205 and name hn ))
( segid "fSH2" and resid 204 and name hd*) 0.0 1.8 3.5

!Residue E5  (205)

!Residue E6  (206)

!Residue I7  (207)
assign (( segid "fSH2" and resid 207 and name hg2*) or ( segid "fSH2" and resid 207 and name hd1* ))
( segid "fSH2" and resid 207 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 207 and name hg2*) or ( segid "fSH2" and resid *207 and name hd1* ))
!( segid "fSH2" and resid 61 and name hd*  ) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 207 and name hg2*) or ( segid "fSH2" and resid 207 and name hd1* ))
!( segid "fSH2" and resid 73 and name hg2* ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 207 and name hg2*) or ( segid "fSH2" and resid 207 and name hd1* ))
( segid "fSH2" and resid 74 and name hb   ) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 207 and name hg2*) or ( segid "fSH2" and resid 207 and name hd1* ))
!( segid "fSH2" and resid 74 and name hg2* ) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 207 and name hg2*) or ( segid "fSH2" and resid *207 and name hd1* ))
!( segid "fSH2" and resid 96 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 207 and name hg2*) or ( segid "fSH2" and resid *207 and name hd1* ))
!( segid "fSH2" and resid 97 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 207 and name hg2*) or ( segid "fSH2" and resid 207 and name hd1* ))
!( segid "fSH2" and resid 96 and name hd1* ) 0.0 1.8 3.5

!X-filtered NOESY shows CH3 207-75HN Xpk; size of contribution unknown
!therefore restrain methyls to wtithin 5 A and let stronger restraint
!including HG2 75 sort out relative contributions

assign (( segid "fSH2" and resid 207 and name hg2*) or 
        ( segid "fSH2" and resid 207 and name hd1*) or
        ( segid "fSH2" and resid 75 and name hg2* ))
        ( segid "fSH2" and resid 75 and name hn   ) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 207 and name hg2*) or 
        ( segid "fSH2" and resid 207 and name hd1*))
        ( segid "fSH2" and resid 75 and name hn   ) 0.0 1.8 5.0


!Residue P8   (208)

!Residue I9   (209)
assign (( segid "fSH2" and resid 209 and name hg2*) or ( segid "fSH2" and resid 209 and name hd1* ))
( segid "fSH2" and resid 209 and name hn ) 0.0 1.8 3.5

!Residue Y10  (210)
assign (( segid "fSH2" and resid 209 and name hg2*) or ( segid "fSH2" and resid 209 and name hd1* ))
( segid "fSH2" and resid 210 and name hn ) 0.0 1.8 5.0

!Residue L11  (211)
assign (( segid "fSH2" and resid 211 and name hb*) or ( segid "fSH2" and resid 211 and name hg* ))
( segid "fSH2" and resid 211 and name hn ) 0.0 1.8 2.7

!Residue S143 (1)

!Residue I144 (2)

!Residue Q145 (3)

!Residue A146 (4)

!Residue E147 (5)
assign (( segid "fSH2" and resid 2 and name hd1* ) or ( segid "fSH2" and resid 33 and name hd1*)
     or ( segid "fSH2" and resid 101 and name hg1* ))
( segid "fSH2" and resid 5 and name hn ) 0.0 1.8 5.0

!Residue E148 (6)
!assign (( segid "fSH2" and resid 2 and name hd1* ) or ( segid "fSH2" and resid 33 and name hd1*)
!     or ( segid "fSH2" and resid 101 and name hg1* ))
!( segid "fSH2" and resid 6 and name hn ) 0.0 1.8 5.0

!Residue W149 (7)
!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 96 and name hd1* ))
!( segid "fSH2" and resid 7 and name he1) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 86 and name hg2*) or ( segid "fSH2" and resid 96 and name hd2* ))
!( segid "fSH2" and resid 7 and name he1) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 8 and name hb2*) or ( segid "fSH2" and resid 83 and name hb* ))
( segid "fSH2" and resid 7 and name hz2) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 7 and name hd1 ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 7 and name he1 ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 7 and name hz2 ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 2 and name hd1* ) or ( segid "fSH2" and resid 33 and name hd1*))
( segid "fSH2" and resid 7 and name hh2 ) 0.0 1.8 2.7

!Residue Y150 (8)
!assign (( segid "fSH2" and resid 2 and name hd1* ) or ( segid "fSH2" and resid 33 and name hd1*)
!     or ( segid "fSH2" and resid 101 and name hg1* ))
!( segid "fSH2" and resid 8 and name hd* ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 2 and name hd1* ) or ( segid "fSH2" and resid 33 and name hd1*)
!     or ( segid "fSH2" and resid 101 and name hg1* ))
!( segid "fSH2" and resid 8 and name he* ) 0.0 1.8 3.5

!Residue F151 (9)
assign (( segid "fSH2" and resid 32 and name hb*) or ( segid "fSH2" and resid 32 and name hg*))
( segid "fSH2" and resid 9 and name hn ) 0.0 1.8 5.0

!Residue G152 (10)

!Residue K153 (11)

!Residue L154 (12)
!assign (( segid "fSH2" and resid 10 and name ha2) or ( segid "fSH2" and resid 44 and name hb2))
!( segid "fSH2" and resid 12 and name hn ) 0.0 1.8 5.0
assign (( segid "fSH2" and resid 10 and name ha1) or ( segid "fSH2" and resid 44 and name hb2))
( segid "fSH2" and resid 12 and name hn ) 0.0 1.8 5.0

!Residue G155 (13)

!Residue R156 (14)
!assign (( segid "fSH2" and resid 18 and name hg2*) or ( segid "fSH2" and resid 37 and name hb* ))
!( segid "fSH2" and resid 14 and name hn) 0.0 1.8 5.0

!Residue K157 (15)

!Residue D158 (16)

!Residue A159 (17)

!Residue E160 (18)

!Residue R161 (19)
assign (( segid "fSH2" and resid 21 and name hb*) or ( segid "fSH2" and resid 22 and name hb*))
( segid "fSH2" and resid 19 and name hn ) 0.0 1.8 5.0 !3.5 olp

!Residue Q162 (20)

!Residue L163 (21)
assign (( segid "fSH2" and resid 21 and name hb*) or ( segid "fSH2" and resid 22 and name hb*))
( segid "fSH2" and resid 21 and name hn ) 0.0 1.8 2.7

!Residue L164 (22)
assign (( segid "fSH2" and resid 21 and name hb*) or ( segid "fSH2" and resid 22 and name hb*))
( segid "fSH2" and resid 22 and name hn ) 0.0 1.8 2.7

assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
( segid "fSH2" and resid 22 and name hn ) 0.0 1.8 5.0

!Residue S165 (23)
assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
( segid "fSH2" and resid 23 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 21 and name hb*) or ( segid "fSH2" and resid 22 and name hb*))
( segid "fSH2" and resid 22 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 26 and name hb*  ) or (segid "fSH2" and resid 48 and name hd*  ))
!( segid "fSH2" and resid 22 and name hn ) 0.0 1.8 5.0


!Residue F166 (24)

!Residue G167 (25)

!Residue N168 (26)
!assign (( segid "fSH2" and resid 26 and name hb*  ) or (segid "fSH2" and resid 48 and name hd*  ))
!( segid "fSH2" and resid 26 and name hn ) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 21 and name ha ) or (segid "fSH2" and resid 23 and name hb* ))
!( segid "fSH2" and resid 26 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 30 and name hg2* ) or ( segid "fSH2" and resid 102 and name hg1* ))
!( segid "fSH2" and resid 26 and name hn ) 0.0 1.8 5.0


!Residue P169 (27)

!Residue R170 (28)
!assign (( segid "fSH2" and resid 45 and name hb*  ) or (segid "fSH2" and resid 48 and name hb*  ))
!( segid "fSH2" and resid 28 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 48 and name hb* ) or ( segid "fSH2" and resid 49 and name hb2 ))
!( segid "fSH2" and resid 28 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 28 and name ha ) or (segid "fSH2" and resid 30 and name hb ))
!( segid "fSH2" and resid 28 and name hn ) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 27 and name ha ) or (segid "fSH2" and resid 29 and name ha1 ))
!( segid "fSH2" and resid 28 and name hn ) 0.0 1.8 3.5


!Residue G171 (29)
!assign (( segid "fSH2" and resid 28 and name ha ) or (segid "fSH2" and resid 30 and name hb ))
!( segid "fSH2" and resid 29 and name hn ) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 48 and name hb* ) or ( segid "fSH2" and resid 49 and name hb2 ))
!( segid "fSH2" and resid 48 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 27 and name ha ) or (segid "fSH2" and resid 29 and name ha1 ))
!( segid "fSH2" and resid 29 and name hn ) 0.0 1.8 3.5

!Residue T172 (30)
!assign (( segid "fSH2" and resid 28 and name hb*  ) or (segid "fSH2" and resid 102 and name hb*  ))
!( segid "fSH2" and resid 30 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 30 and name hg2* ) or ( segid "fSH2" and resid 102 and name hg1* ))
!( segid "fSH2" and resid 30 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 27 and name hd1 ) or ( segid "fSH2" and resid 104 and name hb1 ))
!( segid "fSH2" and resid 30 and name hg1 ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 27 and name hd2 ) or ( segid "fSH2" and resid 30 and name hb ))
( segid "fSH2" and resid 30 and name hg1 ) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 27 and name hd2 ) or ( segid "fSH2" and resid 30 and name hb ))
!( segid "fSH2" and resid 30 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 27 and name hb* ) or ( segid "fSH2" and resid 27 and name hg* ))
( segid "fSH2" and resid 30 and name hg1 ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 48 and name hb* ) or ( segid "fSH2" and resid 49 and name hb2 ))
!( segid "fSH2" and resid 30 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 26 and name hb*  ) or (segid "fSH2" and resid 48 and name hd*  ))
!( segid "fSH2" and resid 30 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 28 and name ha ) or (segid "fSH2" and resid 30 and name hb ))
( segid "fSH2" and resid 30 and name hn ) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 27 and name ha ) or (segid "fSH2" and resid 29 and name ha1 ))
!( segid "fSH2" and resid 30 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 2 and name hd1* ) or ( segid "fSH2" and resid 33 and name hd1*)
!     or ( segid "fSH2" and resid 101 and name hg1* ))
!( segid "fSH2" and resid 30 and name hn ) 0.0 1.8 5.0

!Residue F173 (31)
!assign (( segid "fSH2" and resid 21 and name hd*  ) or ( segid "fSH2" and resid 22 and name hd2* ))
!( segid "fSH2" and resid 31 and name ha ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 30 and name hg2* ) or ( segid "fSH2" and resid 102 and name hg1* ))
( segid "fSH2" and resid 31 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 47 and name hg2* ) or ( segid "fSH2" and resid 47 and name hd1* ))
( segid "fSH2" and resid 31 and name ha ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 27 and name hd2 ) or ( segid "fSH2" and resid 30 and name hb ))
!( segid "fSH2" and resid 31 and name hn ) 0.0 1.8 5.0

!Residue L174 (32)
!assign (( segid "fSH2" and resid 17 and name ha ) or ( segid "fSH2" and resid 104 and name hb2 ))
!( segid "fSH2" and resid 32 and name hd2* ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
!( segid "fSH2" and resid 32 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 9 and name hd*)or ( segid "fSH2" and resid 31 and name hd* ))
!( segid "fSH2" and resid 32 and name hn ) 0.0 1.8 5.0

!Residue I175 (33)
assign (( segid "fSH2" and resid 32 and name hb*) or ( segid "fSH2" and resid 32 and name hg*))
( segid "fSH2" and resid 33 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid  2 and name hd1*) or ( segid "fSH2" and resid 33 and name hd1*))
!( segid "fSH2" and resid 33 and name hn ) 0.0 1.8 5.0

!Residue R176 (34)
!assign (( segid "fSH2" and resid 63 and name hg12 ) or ( segid "fSH2" and resid 33 and name hg2* ))
!( segid "fSH2" and resid 34 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 7 and name hb2  ) or ( segid "fSH2" and resid 43 and name hb2 ))
!( segid "fSH2" and resid 34 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid  2 and name hd1*) or ( segid "fSH2" and resid 33 and name hd1*))
!( segid "fSH2" and resid 34 and name hn ) 0.0 1.8 5.0

!Residue E177 (35)
!assign (( segid "fSH2" and resid 8 and name hd*  ) or ( segid "fSH2" and resid 43 and name hd* ))
!( segid "fSH2" and resid 35 and name hn ) 0.0 1.8 5.0

!Residue S178 (36)
!assign (( segid "fSH2" and resid 37 and name ha ) or ( segid "fSH2" and resid 38 and name ha)
!or ( segid "fSH2" and resid 38 and name hb ))
!( segid "fSH2" and resid 36 and name hb1 ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 37 and name ha ) or ( segid "fSH2" and resid 38 and name ha)
or ( segid "fSH2" and resid 38 and name hb ))
( segid "fSH2" and resid 36 and name hb2 ) 0.0 1.8 5.0


!assign (( segid "fSH2" and resid 37 and name ha ) or ( segid "fSH2" and resid 38 and name ha )
!or  ( segid "fSH2" and resid 38 and name hb ))
!( segid "fSH2" and resid 36 and name hb2 ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 37 and name ha ) or ( segid "fSH2" and resid 38 and name ha )
or  ( segid "fSH2" and resid 38 and name hb ))
( segid "fSH2" and resid 36 and name hb1 ) 0.0 1.8 5.0


!Residue E179 (37)

!Residue T180 (38)

!Residue T181 (39)

!Residue K182 (40)

!Residue G183 (41)
assign (( segid "fSH2" and resid 40 and name ha ) or ( segid "fSH2" and resid 41 and name ha1 ))
( segid "fSH2" and resid 41 and name hn ) 0.0 1.8 2.7

!Residue A184 (42)
assign (( segid "fSH2" and resid 40 and name ha ) or ( segid "fSH2" and resid 41 and name ha1 ))
( segid "fSH2" and resid 42 and name hn ) 0.0 1.8 3.5

!Residue Y185 (43)
!assign (( segid "fSH2" and resid 41 and name ha1 ) or ( segid "fSH2" and resid 35 and name ha ))
!( segid "fSH2" and resid 43 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 36 and name hb1 ) or ( segid "fSH2" and resid 44 and name hb1 ))
!( segid "fSH2" and resid 43 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 45 and name hd1* ) or ( segid "fSH2" and resid 63 and name hd1* ))
!( segid "fSH2" and resid 43 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid  2 and name hd1*) or ( segid "fSH2" and resid 33 and name hd1*))
!( segid "fSH2" and resid 43 and name hd* ) 0.0 1.8 5.0

!Residue S186 (44)
!assign (( segid "fSH2" and resid 45 and name hd1* ) or ( segid "fSH2" and resid 63 and name hd1* ))
!( segid "fSH2" and resid 44 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 63 and name hg12 ) or ( segid "fSH2" and resid 33 and name hg2* ))
( segid "fSH2" and resid 44 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 8 and name hd*  ) or ( segid "fSH2" and resid 43 and name hd* ))
( segid "fSH2" and resid 44 and name hb1 ) 0.0 1.8 3.5

!Residue L187 (45)
!assign (( segid "fSH2" and resid 63 and name hg12 ) or ( segid "fSH2" and resid 33 and name hg2* ))
!( segid "fSH2" and resid 45 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 45 and name hd1* ) or ( segid "fSH2" and resid 63 and name hd1* ))
( segid "fSH2" and resid 45 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 45 and name hd2*) 0.0 1.8 5.0

!Residue S188 (46)
!assign (( segid "fSH2" and resid 45 and name hd1*)or ( segid "fSH2" and resid 63 and name hd1*))
!( segid "fSH2" and resid 46 and name hn ) 0.0 1.8 3.5

!Residue I189 (47)
!assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
!( segid "fSH2" and resid 47 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 59 and name hn  )or ( segid "fSH2" and resid 60 and name hn   ))
( segid "fSH2" and resid 47 and name hn ) 0.0 1.8 5.0

!Residue R190 (48)
!assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
!( segid "fSH2" and resid 48 and name ha ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 27 and name hd2 ) or ( segid "fSH2" and resid 30 and name hb ))
!( segid "fSH2" and resid 48 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 48 and name hb* ) or ( segid "fSH2" and resid 49 and name hb2 ))
( segid "fSH2" and resid 48 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 26 and name hb*  ) or (segid "fSH2" and resid 48 and name hd*  ))
!( segid "fSH2" and resid 48 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 28 and name ha ) or (segid "fSH2" and resid 30 and name hb ))
( segid "fSH2" and resid 48 and name hn ) 0.0 1.8 5.0

!Residue D191 (49)
assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
( segid "fSH2" and resid 49 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 48 and name hb* ) or ( segid "fSH2" and resid 49 and name hb2 ))
( segid "fSH2" and resid 49 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 26 and name hb*  ) or (segid "fSH2" and resid 48 and name hd*  ))
!( segid "fSH2" and resid 49 and name hn ) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 28 and name ha ) or (segid "fSH2" and resid 30 and name hb ))
!( segid "fSH2" and resid 49 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 58 and name hb* ) or ( segid "fSH2" and resid 59 and name hb* ))
( segid "fSH2" and resid 49 and name hn ) 0.0 1.8 5.0


!Residue W192 (50)

!Residue D193 (51)
assign (( segid "fSH2" and resid 51 and name ha )or ( segid "fSH2" and resid 52 and name ha ))
( segid "fSH2" and resid 52 and name hn ) 0.0 1.8 2.7

assign (( segid "fSH2" and resid 51 and name hb1 )or ( segid "fSH2" and resid 52 and name hb1 ))
( segid "fSH2" and resid 51 and name hn ) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 51 and name hb2 )or ( segid "fSH2" and resid 52 and name hb2 ))
( segid "fSH2" and resid 51 and name hn ) 0.0 1.8 3.5

!Residue D194 (52)
assign (( segid "fSH2" and resid 51 and name hb1 )or ( segid "fSH2" and resid 52 and name hb1 ))
( segid "fSH2" and resid 52 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 51 and name hb2 )or ( segid "fSH2" and resid 52 and name hb2 ))
( segid "fSH2" and resid 52 and name hn ) 0.0 1.8 5.0

!Residue M195 (53)

assign (( segid "fSH2" and resid 51 and name hb1 )or ( segid "fSH2" and resid 52 and name hb1 ))
( segid "fSH2" and resid 53 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 51 and name hb2 )or ( segid "fSH2" and resid 52 and name hb2 ))
( segid "fSH2" and resid 53 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 51 and name ha )or ( segid "fSH2" and resid 52 and name ha ))
( segid "fSH2" and resid 53 and name hn ) 0.0 1.8 3.5

!Residue K196 (54)
assign (( segid "fSH2" and resid 51 and name ha )or ( segid "fSH2" and resid 52 and name ha ))
( segid "fSH2" and resid 54 and name hn ) 0.0 1.8 5.0

!Residue G197 (55)
assign (( segid "fSH2" and resid 51 and name hb1 )or ( segid "fSH2" and resid 52 and name hb1 ))
( segid "fSH2" and resid 55 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 51 and name hb2 )or ( segid "fSH2" and resid 52 and name hb2 ))
( segid "fSH2" and resid 55 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 51 and name ha )or ( segid "fSH2" and resid 52 and name ha ))
( segid "fSH2" and resid 55 and name hn ) 0.0 1.8 5.0

!Residue D198 (56)
!assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
!( segid "fSH2" and resid 56 and name hb1 ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
!( segid "fSH2" and resid 56 and name hb2 ) 0.0 1.8 5.0

!Residue H199 (57)
!assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
!( segid "fSH2" and resid 57 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 48 and name hb* ) or ( segid "fSH2" and resid 49 and name hb2 ))
( segid "fSH2" and resid 57 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 58 and name hb* ) or ( segid "fSH2" and resid 59 and name hb* ))
( segid "fSH2" and resid 57 and name hn ) 0.0 1.8 5.0

!Residue V200 (58)
!assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
!( segid "fSH2" and resid 58 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 48 and name hb* ) or ( segid "fSH2" and resid 49 and name hb2 ))
( segid "fSH2" and resid 58 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 58 and name hb* ) or ( segid "fSH2" and resid 59 and name hb* ))
( segid "fSH2" and resid 58 and name hn ) 0.0 1.8 3.5 !m.c.

!Residue K201 (59)
!assign (( segid "fSH2" and resid 46 and name hn  ) or ( segid "fSH2" and resid 47 and name hn ))
!( segid "fSH2" and resid 59 and name hn  ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 48 and name hb* ) or ( segid "fSH2" and resid 49 and name hb2 ))
( segid "fSH2" and resid 59 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 21 and name hd*)or ( segid "fSH2" and resid 22 and name hd2*))
!( segid "fSH2" and resid 59 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 58 and name hb* ) or ( segid "fSH2" and resid 59 and name hb* ))
( segid "fSH2" and resid 59 and name hn ) 0.0 1.8 3.5 !m.c.

!Residue H202 (60)
assign (( segid "fSH2" and resid 60 and name hd2 ) or ( segid "fSH2" and resid 204 and name he* ))
( segid "fSH2" and resid 60 and name hb1 ) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 60 and name hd2 ) or ( segid "fSH2" and resid 204 and name he* ))
( segid "fSH2" and resid 60 and name hb2 ) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 58 and name hb* ) or ( segid "fSH2" and resid 59 and name hb* ))
( segid "fSH2" and resid 60 and name he1 ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 58 and name hb* ) or ( segid "fSH2" and resid 59 and name hb* ))
( segid "fSH2" and resid 60 and name hn ) 0.0 1.8 3.5

!Residue Y203 (61)

!Residue K204 (62)

!Residue I205 (63)
assign (( segid "fSH2" and resid 45 and name hn  ) or ( segid "fSH2" and resid 62 and name hn ))
( segid "fSH2" and resid 63 and name hn  ) 0.0 1.8 3.5

!Residue R206 (64)
!assign (( segid "fSH2" and resid 44 and name ha  ) or ( segid "fSH2" and resid 71 and name ha ))
!( segid "fSH2" and resid 64 and name hn  ) 0.0 1.8 5.0

!Residue K207 (65)

!Residue L208 (66)
!assign (( segid "fSH2" and resid 69 and name ha2 ) or ( segid "fSH2" and resid 70 and name ha2 ))
!( segid "fSH2" and resid 66 and name hn  ) 0.0 1.8 5.0

!Residue D209 (67)

!Residue N210 (68)
!assign (( segid "fSH2" and resid 69 and name ha2 ) or ( segid "fSH2" and resid 70 and name ha2 ))
!( segid "fSH2" and resid 68 and name hn  ) 0.0 1.8 5.0

!Residue G211 (69)
assign (( segid "fSH2" and resid 69 and name ha2 ) or ( segid "fSH2" and resid 70 and name ha2 ))
( segid "fSH2" and resid 69 and name hn  ) 0.0 1.8 2.7

!Residue G212 (70)
assign (( segid "fSH2" and resid 69 and name ha2 ) or ( segid "fSH2" and resid 70 and name ha2 ))
( segid "fSH2" and resid 70 and name hn  ) 0.0 1.8 3.5

!Residue Y213 (71)
!assign (( segid "fSH2" and resid 63 and name hg2*) or ( segid "fSH2" and resid 85 and name hd1*))
!( segid "fSH2" and resid 71 and name hn  ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 63 and name hg2*) or ( segid "fSH2" and resid 85 and name hd2*))
( segid "fSH2" and resid 71 and name hn  ) 0.0 1.8 5.0


assign (( segid "fSH2" and resid 69 and name ha2 ) or ( segid "fSH2" and resid 70 and name ha2 ))
( segid "fSH2" and resid 71 and name hn  ) 0.0 1.8 3.5 !2.7 unable to be satisfied

!Residue Y214 (72)
!assign (( segid "fSH2" and resid 63 and name hg2*) or ( segid "fSH2" and resid 85 and name hd1*))
!( segid "fSH2" and resid 72 and name hn  ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 66 and name hb* ) or ( segid "fSH2" and resid 66 and name hg ))
( segid "fSH2" and resid 72 and name he* ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 66 and name hb* ) or ( segid "fSH2" and resid 66 and name hg ))
( segid "fSH2" and resid 72 and name hd* ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 71 and name hb1) or ( segid "fSH2" and resid 72 and name hb2))
!( segid "fSH2" and resid 72 and name hn  ) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 71 and name hb1) or ( segid "fSH2" and resid 72 and name hb1))
( segid "fSH2" and resid 72 and name hn  ) 0.0 1.8 3.5



!Residue I215 (73)
!assign (( segid "fSH2" and resid 63 and name hg2*) or ( segid "fSH2" and resid 85 and name hd1*))
!( segid "fSH2" and resid 73 and name hn  ) 0.0 1.8 5.0

!Residue T216 (74)

!Residue T217 (75)

!Residue R218 (76)

!Residue A219 (77)

!Residue Q220 (78)

!Residue F221 (79)
!assign (( segid "fSH2" and resid 71 and name hb1) or ( segid "fSH2" and resid 72 and name hb2))
!( segid "fSH2" and resid 79 and name hn  ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 71 and name hb1) or ( segid "fSH2" and resid 72 and name hb1))
( segid "fSH2" and resid 79 and name hn  ) 0.0 1.8 5.0


assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
( segid "fSH2" and resid 79 and name hb*) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 69 and name ha2 ) or ( segid "fSH2" and resid 70 and name ha2 ))
!( segid "fSH2" and resid 79 and name hn  ) 0.0 1.8 5.0

!Residue E222 (80)

!Residue T223 (81)
assign (( segid "fSH2" and resid 82 and name hn ) or ( segid "fSH2" and resid 83 and name hn))
( segid "fSH2" and resid 81 and name hg1 ) 0.0 1.8 5.0

!Residue L224 (82)
!assign (( segid "fSH2" and resid  2 and name hd1*) or ( segid "fSH2" and resid 33 and name hd1*))
!( segid "fSH2" and resid 82 and name hb* ) 0.0 1.8 5.0
!assign (( segid "fSH2" and resid  2 and name hd1*) or ( segid "fSH2" and resid 33 and name hd1*))
!( segid "fSH2" and resid 82 and name hd2*) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid  8 and name he* ) or  ( segid "fSH2" and resid 43 and name he* ))
!( segid "fSH2" and resid 82 and name hd2*) 0.0 1.8 5.0
assign (( segid "fSH2" and resid  8 and name he* ) or  ( segid "fSH2" and resid 43 and name he* ))
( segid "fSH2" and resid 82 and name hd1*) 0.0 1.8 5.0

!Residue Q225 (83)
!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 83 and name ha ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
( segid "fSH2" and resid 83 and name hb*) 0.0 1.8 5.0

!Residue Q226 (84)
!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 84 and name hn ) 0.0 1.8 5.0

!Residue L227 (85)
assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
( segid "fSH2" and resid 85 and name hn ) 0.0 1.8 2.7

assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
( segid "fSH2" and resid 85 and name ha ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
!( segid "fSH2" and resid 85 and name hd1*) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
!( segid "fSH2" and resid 85 and name hd2*) 0.0 1.8 3.5

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 85 and name hn ) 0.0 1.8 5.0

!Residue V228 (86)
assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
(( segid "fSH2" and resid 86 and name hn )  or ( segid "fSH2" and resid 87 and name hn)) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
( segid "fSH2" and resid 86 and name hg1*) 0.0 1.8 2.7

assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
( segid "fSH2" and resid 86 and name hg2*) 0.0 1.8 2.7

assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
( segid "fSH2" and resid 86 and name ha) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
( segid "fSH2" and resid 86 and name hb) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 89 and name hd* ) or ( segid "fSH2" and resid 91 and name hn ))
( segid "fSH2" and resid 86 and name hn ) 0.0 1.8 5.0

!Residue Q229 (87)
assign (( segid "fSH2" and resid 86 and name hn )  or ( segid "fSH2" and resid 87 and name hn))
( segid "fSH2" and resid 87 and name hb1 ) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 86 and name hn )  or ( segid "fSH2" and resid 87 and name hn))
( segid "fSH2" and resid 87 and name hb2 ) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 89 and name hd* ) or ( segid "fSH2" and resid 91 and name hn ))
( segid "fSH2" and resid 87 and name hn ) 0.0 1.8 5.0


!Residue H230 (88)
assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
( segid "fSH2" and resid 88 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
( segid "fSH2" and resid 88 and name hn) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 89 and name hd* ) or ( segid "fSH2" and resid 91 and name hn ))
( segid "fSH2" and resid 88 and name hn ) 0.0 1.8 5.0

!Residue Y231 (89)
!assign (( segid "fSH2" and resid 86 and name hd1* ) or ( segid "fSH2" and resid 100 and name hd1* ))
!( segid "fSH2" and resid 89 and name hb1 ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 96 and name hd2* ) or ( segid "fSH2" and resid 86 and name hg2* ))
!( segid "fSH2" and resid 89 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 89 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
( segid "fSH2" and resid 89 and name hn) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 89 and name hd* ) or ( segid "fSH2" and resid 91 and name hn ))
( segid "fSH2" and resid 89 and name hn ) 0.0 1.8 3.5

!Residue S232 (90)
!assign (( segid "fSH2" and resid 96 and name hd2* ) or ( segid "fSH2" and resid 86 and name hg2* ))
!( segid "fSH2" and resid 90 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 90 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 90 and name hb1 ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 90 and name hb2 ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 89 and name hd* ) or ( segid "fSH2" and resid 91 and name hn ))
( segid "fSH2" and resid 90 and name hn ) 0.0 1.8 3.5


!Residue E233 (91)
!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 91 and name hn ) 0.0 1.8 5.0

!Residue R234 (92)
!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 92 and name hn ) 0.0 1.8 5.0

!Residue A235 (93)
!assign (( segid "fSH2" and resid 93 and name hb* ) or ( segid "fSH2" and resid 94 and name hb*  ))
!( segid "fSH2" and resid 93 and name hn ) 0.0 1.8 2.7

!Residue A236 (94)
assign (( segid "fSH2" and resid 93 and name hb* ) or ( segid "fSH2" and resid 94 and name hb*  ))
( segid "fSH2" and resid 94 and name hn ) 0.0 1.8 2.7

!Residue G237 (95)
assign (( segid "fSH2" and resid 93 and name hb* ) or ( segid "fSH2" and resid 94 and name hb*  ))
( segid "fSH2" and resid 95 and name hn ) 0.0 1.8 2.7

!assign (( segid "fSH2" and resid 207 and name hg1* ) or ( segid "fSH2" and resid 209 and name hg1*  ))
!( segid "fSH2" and resid 95 and name ha1 ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 207 and name hg1* ) or ( segid "fSH2" and resid 209 and name hg1*  ))
!( segid "fSH2" and resid 95 and name ha2 ) 0.0 1.8 5.0

!Residue L238 (96)
assign (( segid "fSH2" and resid 93 and name hb* ) or ( segid "fSH2" and resid 94 and name hb*  ))
( segid "fSH2" and resid 96 and name hn ) 0.0 1.8 3.5

assign (( segid "fSH2" and resid 89 and name hd* ) or ( segid "fSH2" and resid 91 and name hn ))
( segid "fSH2" and resid 96 and name hn ) 0.0 1.8 5.0

!Residue S239 (97)
!assign (( segid "fSH2" and resid 93 and name hb* ) or ( segid "fSH2" and resid 94 and name hb*  ))
!( segid "fSH2" and resid 97 and name hn ) 0.0 1.8 5.0

!Residue S240 (98)
!assign (( segid "fSH2" and resid 93 and name hb* ) or ( segid "fSH2" and resid 94 and name hb*  ))
!( segid "fSH2" and resid 98 and name hn ) 0.0 1.8 5.0

!Residue R241 (99)
!assign (( segid "fSH2" and resid 93 and name hb* ) or ( segid "fSH2" and resid 94 and name hb*  ))
!( segid "fSH2" and resid 99 and name hn ) 0.0 1.8 3.5

!Residue L242 (100)
!assign (( segid "fSH2" and resid 45 and name hd1*) or ( segid "fSH2" and resid 47 and name hd1*))
!( segid "fSH2" and resid 100 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 100 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
!( segid "fSH2" and resid 100 and name ha ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 86 and name hg1*) or ( segid "fSH2" and resid 100 and name hd1*))
( segid "fSH2" and resid 100 and name hd2* ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 86 and name hn  ) or ( segid "fSH2" and resid 87 and name hn  ))
!( segid "fSH2" and resid 100 and name hd2*) 0.0 1.8 5.0

!Residue V243 (101)

!Residue V244 (102)
assign (( segid "fSH2" and resid 30 and name hg2* ) or ( segid "fSH2" and resid 102 and name hg1* ))
( segid "fSH2" and resid 102 and name hn ) 0.0 1.8 5.0

!assign (( segid "fSH2" and resid 9 and name hd*)or ( segid "fSH2" and resid 31 and name hd* ))
!( segid "fSH2" and resid 102 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 31 and name hd* ) or ( segid "fSH2" and resid 31 and name he* ))
( segid "fSH2" and resid 102 and name hn ) 0.0 1.8 5.0

!Residue 245 (103)

!Residue 246 (104)
!assign (( segid "fSH2" and resid 27 and name hd1 ) or ( segid "fSH2" and resid 104 and name hb1 ))
!( segid "fSH2" and resid 104 and name hn ) 0.0 1.8 5.0

assign (( segid "fSH2" and resid 103 and name hb* ) or ( segid "fSH2" and resid 103 and name hg* ))
( segid "fSH2" and resid 104 and name hn ) 0.0 1.8 2.7

!Residue 247 (105)
assign (( segid "fSH2" and resid 2 and name hd1* ) or ( segid "fSH2" and resid 33 and name hd1*)
     or ( segid "fSH2" and resid 101 and name hg1* ))
( segid "fSH2" and resid 105 and name hn ) 0.0 1.8 5.0

!Residue 248 (106)
assign (( segid "fSH2" and resid  105 and name ha ) or ( segid "fSH2" and resid 105 and name hb1 ))
( segid "fSH2" and resid 106 and name hn ) 0.0 1.8 3.5





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