NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
27151 |
2p80   |
6043 | cing | 1-original | 1 | unknown | pseudocontact shift |
! Distances derived from R2 data from Gd-CLaNP-1-NirA(N221C/A223C)
! M. Vlasie 16.6.2006
! this file: relax_nirA.xpl
set mess=off end
set echo=off end
eval ($ide =1)
!-------------------------------------------------------------------------
!----------------DEFINE 1-BOUNDED DISTANCE RESTRAINTS---------------------
!-------------------------------------------------------------------------
vector do (store2=187.22) (atom "PAZ" 38 HN)
vector do (store2=173.32) (atom "PAZ" 39 HN)
vector do (store2=133.99) (atom "PAZ" 60 HN)
NOE
class CL1a
averaging CL1a SUM
potential CL1a square
sqconstant CL1a $sqconst
sqoffset CL1a 0.0
scale CL1a $scale_a
sqexponent CL1a $sqexp
ceil=1000
end
for $ide in ID ((atom "PAZ" 38 HN) or
(atom "PAZ" 39 HN) or
(atom "PAZ" 60 HN)
)
loop store_values
vector show element (STORE2) (ID $ide)
eval ($dist01= (1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_a/$RESULT)^(1/6)) ) )
NOE
assign (ID $ide) (atom "GDA" 1 GDA) $dist01 $low2a $up2
end
vector do (store3=$dist01) (ID $ide)
end loop store_values
NOE
class CL1b !lower bound only
! eval ($tar_b11= (1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_a/5)^(1/6)) ) )
! assign (atom "PAZ" 1 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1 (amide 1 not in XRAY file)
assign (atom "PAZ" 16 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 24 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 26 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 28 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 30 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 31 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 66 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 68 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 69 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 74 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 76 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 90 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 92 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 93 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 94 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 95 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 97 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 98 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 102 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 103 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 119 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 120 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
assign (atom "PAZ" 122 HN) (atom "GDA" 1 GDA) $tar_b1 $low1 $up1
averaging CL1b SUM
potential CL1b square
sqconstant CL1b $sqconst
sqoffset CL1b 0.0
scale CL1b $scale_b
sqexponent CL1b $sqexp
ceil=1000
end
for $ide in ID ((atom "PAZ" 16 HN) or
(atom "PAZ" 24 HN) or
(atom "PAZ" 26 HN) or
(atom "PAZ" 28 HN) or
(atom "PAZ" 30 HN) or
(atom "PAZ" 31 HN) or
(atom "PAZ" 66 HN) or
(atom "PAZ" 68 HN) or
(atom "PAZ" 69 HN) or
(atom "PAZ" 74 HN) or
(atom "PAZ" 76 HN) or
(atom "PAZ" 90 HN) or
(atom "PAZ" 92 HN) or
(atom "PAZ" 93 HN) or
(atom "PAZ" 94 HN) or
(atom "PAZ" 95 HN) or
(atom "PAZ" 97 HN) or
(atom "PAZ" 98 HN) or
(atom "PAZ" 102 HN) or
(atom "PAZ" 103 HN) or
(atom "PAZ" 119 HN) or
(atom "PAZ" 120 HN) or
(atom "PAZ" 122 HN)
)
loop store_values
vector do (store3=$tar_b1) (ID $ide)
end loop store_values
!-------------------------------------------------------------------------
!----------------DEFINE 2-BOUNDED DISTANCE RESTRAINTS---------------------
!-------------------------------------------------------------------------
! store R2(para) values as measured
vector do (store2=9.58) (atom "PAZ" 4 HN)
vector do (store2=9.40) (atom "PAZ" 5 HN)
vector do (store2=19.77) (atom "PAZ" 6 HN)
vector do (store2=7.97) (atom "PAZ" 7 HN)
vector do (store2=27.15) (atom "PAZ" 8 HN)
vector do (store2=42.99) (atom "PAZ" 9 HN)
vector do (store2=42.18) (atom "PAZ" 10 HN)
vector do (store2=21.66) (atom "PAZ" 11 HN)
vector do (store2=20.44) (atom "PAZ" 12 HN)
vector do (store2=10.58) (atom "PAZ" 13 HN)
vector do (store2=11.70) (atom "PAZ" 14 HN)
vector do (store2=22.05) (atom "PAZ" 15 HN)
vector do (store2=13.99) (atom "PAZ" 17 HN)
vector do (store2=10.06) (atom "PAZ" 18 HN)
vector do (store2=12.17) (atom "PAZ" 21 HN)
vector do (store2=7.78) (atom "PAZ" 23 HN)
vector do (store2=7.46) (atom "PAZ" 25 HN)
vector do (store2=7.40) (atom "PAZ" 32 HN)
vector do (store2=11.28) (atom "PAZ" 34 HN)
vector do (store2=28.98) (atom "PAZ" 36 HN)
vector do (store2=51.79) (atom "PAZ" 37 HN)
vector do (store2=24.61) (atom "PAZ" 40 HN)
vector do (store2=15.48) (atom "PAZ" 42 HN)
vector do (store2=13.08) (atom "PAZ" 44 HN)
vector do (store2=12.73) (atom "PAZ" 45 HN)
vector do (store2=16.11) (atom "PAZ" 48 HN)
vector do (store2=14.60) (atom "PAZ" 49 HN)
vector do (store2=5.74) (atom "PAZ" 51 HN)
vector do (store2=8.61) (atom "PAZ" 52 HN)
vector do (store2=9.53) (atom "PAZ" 53 HN)
vector do (store2=23.70) (atom "PAZ" 55 HN)
vector do (store2=13.31) (atom "PAZ" 56 HN)
vector do (store2=15.83) (atom "PAZ" 58 HN)
vector do (store2=23.35) (atom "PAZ" 59 HN)
vector do (store2=34.14) (atom "PAZ" 61 HN)
vector do (store2=39.05) (atom "PAZ" 62 HN)
vector do (store2=22.85) (atom "PAZ" 63 HN)
vector do (store2=10.61) (atom "PAZ" 64 HN)
vector do (store2=6.55) (atom "PAZ" 65 HN)
vector do (store2=6.00) (atom "PAZ" 67 HN)
vector do (store2=8.09) (atom "PAZ" 72 HN)
vector do (store2=15.11) (atom "PAZ" 75 HN)
vector do (store2=10.45) (atom "PAZ" 77 HN)
vector do (store2=11.98) (atom "PAZ" 78 HN)
vector do (store2=19.54) (atom "PAZ" 79 HN)
vector do (store2=28.15) (atom "PAZ" 81 HN)
vector do (store2=26.28) (atom "PAZ" 82 HN)
!vector do (store2=10.53) (atom "PAZ" 83 HN)
vector do (store2=25.31) (atom "PAZ" 84 HN)
vector do (store2=24.12) (atom "PAZ" 85 HN)
vector do (store2=11.94) (atom "PAZ" 86 HN)
vector do (store2=10.20) (atom "PAZ" 88 HN)
vector do (store2=8.00) (atom "PAZ" 89 HN)
vector do (store2=6.19) (atom "PAZ" 91 HN)
vector do (store2=9.87) (atom "PAZ" 104 HN)
vector do (store2=17.62) (atom "PAZ" 106 HN)
vector do (store2=29.47) (atom "PAZ" 107 HN)
vector do (store2=14.08) (atom "PAZ" 109 HN)
vector do (store2=30.13) (atom "PAZ" 110 HN)
vector do (store2=11.88) (atom "PAZ" 111 HN)
vector do (store2=23.07) (atom "PAZ" 112 HN)
vector do (store2=8.66) (atom "PAZ" 114 HN)
vector do (store2=9.78) (atom "PAZ" 115 HN)
vector do (store2=6.75) (atom "PAZ" 117 HN)
vector do (store2=12.46) (atom "PAZ" 118 HN)
vector do (store2=7.06) (atom "PAZ" 121 HN)
vector do (store2=5.56) (atom "PAZ" 123 HN)
NOE
class CL1c
averaging CL1c SUM
potential CL1c square
sqconstant CL1c $sqconst
sqoffset CL1c 0.0
scale CL1c $scale_c
sqexponent CL1c $sqexp
ceil=1000
end
! calculate distance from R2(para), incl. %bound factors
! store distances
for $ide in ID ((atom "PAZ" 4 HN) or
(atom "PAZ" 5 HN) or
(atom "PAZ" 6 HN) or
(atom "PAZ" 7 HN) or
(atom "PAZ" 8 HN) or
(atom "PAZ" 9 HN) or
(atom "PAZ" 10 HN) or
(atom "PAZ" 11 HN) or
(atom "PAZ" 12 HN) or
(atom "PAZ" 13 HN) or
(atom "PAZ" 14 HN) or
(atom "PAZ" 15 HN) or
(atom "PAZ" 17 HN) or
(atom "PAZ" 18 HN) or
(atom "PAZ" 21 HN) or
(atom "PAZ" 23 HN) or
(atom "PAZ" 25 HN) or
(atom "PAZ" 32 HN) or
(atom "PAZ" 34 HN) or
(atom "PAZ" 36 HN) or
(atom "PAZ" 37 HN) or
(atom "PAZ" 40 HN) or
(atom "PAZ" 42 HN) or
(atom "PAZ" 44 HN) or
(atom "PAZ" 45 HN) or
(atom "PAZ" 48 HN) or
(atom "PAZ" 49 HN) or
(atom "PAZ" 51 HN) or
(atom "PAZ" 52 HN) or
(atom "PAZ" 53 HN) or
(atom "PAZ" 55 HN) or
(atom "PAZ" 56 HN) or
(atom "PAZ" 58 HN) or
(atom "PAZ" 59 HN) or
(atom "PAZ" 61 HN) or
(atom "PAZ" 62 HN) or
(atom "PAZ" 63 HN) or
(atom "PAZ" 64 HN) or
(atom "PAZ" 65 HN) or
(atom "PAZ" 67 HN) or
(atom "PAZ" 72 HN) or
(atom "PAZ" 75 HN) or
(atom "PAZ" 77 HN) or
(atom "PAZ" 78 HN) or
(atom "PAZ" 79 HN) or
(atom "PAZ" 81 HN) or
(atom "PAZ" 82 HN) or
!(atom "PAZ" 83 HN) or
(atom "PAZ" 84 HN) or
(atom "PAZ" 85 HN) or
(atom "PAZ" 86 HN) or
(atom "PAZ" 88 HN) or
(atom "PAZ" 89 HN) or
(atom "PAZ" 91 HN) or
(atom "PAZ" 104 HN) or
(atom "PAZ" 106 HN) or
(atom "PAZ" 107 HN) or
(atom "PAZ" 109 HN) or
(atom "PAZ" 110 HN) or
(atom "PAZ" 111 HN) or
(atom "PAZ" 112 HN) or
(atom "PAZ" 114 HN) or
(atom "PAZ" 115 HN) or
(atom "PAZ" 117 HN) or
(atom "PAZ" 118 HN) or
(atom "PAZ" 121 HN) or
(atom "PAZ" 123 HN)
)
loop store_values
vector show element (STORE2) (ID $ide)
eval ($dist01= (1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_a/$RESULT)^(1/6)) ) )
NOE
assign (ID $ide) (atom "GDA" 1 GDA) $dist01 $low3 $up3
end
vector do (store3=$dist01) (ID $ide)
end loop store_values
!-------------------------------------------------------------------------
!------DEFINE 1-lower bound restraints for intensity between 0.85-0.9-----
!-------------------------------------------------------------------------
! store R2(para) values as measured
vector do (store2=3.89) (atom "PAZ" 2 HN)
vector do (store2=5.50) (atom "PAZ" 3 HN)
vector do (store2=5.69) (atom "PAZ" 19 HN)
vector do (store2=5.44) (atom "PAZ" 22 HN)
vector do (store2=5.87) (atom "PAZ" 29 HN)
vector do (store2=5.87) (atom "PAZ" 33 HN)
vector do (store2=6.27) (atom "PAZ" 41 HN)
vector do (store2=6.81) (atom "PAZ" 43 HN)
vector do (store2=5.19) (atom "PAZ" 70 HN)
vector do (store2=5.01) (atom "PAZ" 73 HN)
vector do (store2=5.54) (atom "PAZ" 87 HN)
vector do (store2=5.00) (atom "PAZ" 99 HN)
vector do (store2=4.42) (atom "PAZ" 100 HN)
vector do (store2=5.17) (atom "PAZ" 101 HN)
vector do (store2=5.46) (atom "PAZ" 105 HN)
vector do (store2=5.56) (atom "PAZ" 116 HN)
NOE
class CL1d
averaging CL1d SUM
potential CL1d square
sqconstant CL1d $sqconst
sqoffset CL1d 0.0
scale CL1d $scale_d
sqexponent CL1d $sqexp
ceil=1000
end
! calculate distance from R2(para), incl. %bound factors
! store distances
for $ide in ID ((atom "PAZ" 2 HN) or
(atom "PAZ" 3 HN) or
(atom "PAZ" 19 HN) or
(atom "PAZ" 22 HN) or
(atom "PAZ" 29 HN) or
(atom "PAZ" 33 HN) or
(atom "PAZ" 41 HN) or
(atom "PAZ" 43 HN) or
(atom "PAZ" 70 HN) or
(atom "PAZ" 73 HN) or
(atom "PAZ" 87 HN) or
(atom "PAZ" 99 HN) or
(atom "PAZ" 100 HN) or
(atom "PAZ" 101 HN) or
(atom "PAZ" 105 HN) or
(atom "PAZ" 116 HN)
)
loop store_values
vector show element (STORE2) (ID $ide)
eval ($dist01= (1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_a/$RESULT)^(1/6)) ) )
NOE
assign (ID $ide) (atom "GDA" 1 GDA) $dist01 $low3 $up1
end
vector do (store3=$dist01) (ID $ide)
end loop store_values
! Distances derived from R2 data from Gd-CLaNP-1-NirB(T234C/A236C)
! M. Vlasie 16.6.2006
! this file: relax_nirB.xpl
set mess=off end
set echo=off end
!-------------------------------------------------------------------------
!----------------DEFINE 1-BOUNDED DISTANCE RESTRAINTS---------------------
!-------------------------------------------------------------------------
NOE
class CL2a !upper bound only
!assign (atom "PAZ" 38 HN) (atom "GDB" 1 GDB) $tar_a $low2a $up2
averaging CL2a SUM
potential CL2a square
sqconstant CL2a $sqconst
sqoffset CL2a 0.0
scale CL2a $scale_a
sqexponent CL2a $sqexp
ceil=1000
end
NOE
class CL2b !lower bound only
! eval ($tar_b22= (1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_b/5)^(1/6)) ) )
!assign (atom "PAZ" 1 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 3 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 5 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 16 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 21 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 22 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 23 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 25 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 26 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 28 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 30 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 31 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 32 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 34 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 69 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 70 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 72 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 73 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 74 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 87 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 91 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 92 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 94 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 98 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 100 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 102 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 116 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 117 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 119 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 120 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
assign (atom "PAZ" 121 HN) (atom "GDB" 1 GDB) $tar_b2 $low1 $up1
averaging CL2b SUM
potential CL2b square
sqconstant CL2b $sqconst
sqoffset CL2b 0.0
scale CL2b $scale_b
sqexponent CL2b $sqexp
ceil=1000
end
for $ide in ID ((atom "PAZ" 3 HN) or
(atom "PAZ" 5 HN) or
(atom "PAZ" 16 HN) or
(atom "PAZ" 21 HN) or
(atom "PAZ" 22 HN) or
(atom "PAZ" 23 HN) or
(atom "PAZ" 25 HN) or
(atom "PAZ" 26 HN) or
(atom "PAZ" 28 HN) or
(atom "PAZ" 30 HN) or
(atom "PAZ" 31 HN) or
(atom "PAZ" 32 HN) or
(atom "PAZ" 34 HN) or
(atom "PAZ" 69 HN) or
(atom "PAZ" 70 HN) or
(atom "PAZ" 72 HN) or
(atom "PAZ" 73 HN) or
(atom "PAZ" 74 HN) or
(atom "PAZ" 87 HN) or
(atom "PAZ" 91 HN) or
(atom "PAZ" 92 HN) or
(atom "PAZ" 94 HN) or
(atom "PAZ" 98 HN) or
(atom "PAZ" 100 HN) or
(atom "PAZ" 102 HN) or
(atom "PAZ" 116 HN) or
(atom "PAZ" 117 HN) or
(atom "PAZ" 119 HN) or
(atom "PAZ" 120 HN) or
(atom "PAZ" 121 HN)
)
loop store_values
vector do (store5=$tar_b2) (ID $ide)
end loop store_values
!-------------------------------------------------------------------------
!----------------DEFINE 2-BOUNDED DISTANCE RESTRAINTS---------------------
!-------------------------------------------------------------------------
! store R2(para) values as measured
vector do (store4=16.27) (atom "PAZ" 6 HN)
vector do (store4=7.55) (atom "PAZ" 7 HN)
vector do (store4=13.16) (atom "PAZ" 8 HN)
vector do (store4=23.60) (atom "PAZ" 9 HN)
vector do (store4=15.78) (atom "PAZ" 10 HN)
vector do (store4=11.14) (atom "PAZ" 11 HN)
vector do (store4=8.05) (atom "PAZ" 12 HN)
vector do (store4=8.59) (atom "PAZ" 14 HN)
vector do (store4=29.99) (atom "PAZ" 15 HN)
vector do (store4=12.67) (atom "PAZ" 17 HN)
vector do (store4=15.42) (atom "PAZ" 36 HN)
vector do (store4=21.73) (atom "PAZ" 37 HN)
vector do (store4=47.03) (atom "PAZ" 38 HN)
vector do (store4=34.27) (atom "PAZ" 39 HN)
vector do (store4=16.35) (atom "PAZ" 40 HN)
vector do (store4=10.62) (atom "PAZ" 41 HN)
vector do (store4=10.67) (atom "PAZ" 42 HN)
vector do (store4=9.15) (atom "PAZ" 43 HN)
vector do (store4=8.20) (atom "PAZ" 44 HN)
vector do (store4=9.65) (atom "PAZ" 45 HN)
vector do (store4=8.68) (atom "PAZ" 49 HN)
vector do (store4=7.87) (atom "PAZ" 51 HN)
vector do (store4=6.27) (atom "PAZ" 52 HN)
vector do (store4=13.56) (atom "PAZ" 55 HN)
vector do (store4=8.45) (atom "PAZ" 56 HN)
vector do (store4=12.92) (atom "PAZ" 58 HN)
vector do (store4=23.06) (atom "PAZ" 59 HN)
vector do (store4=64.10) (atom "PAZ" 60 HN)
vector do (store4=36.53) (atom "PAZ" 61 HN)
vector do (store4=24.58) (atom "PAZ" 62 HN)
vector do (store4=24.78) (atom "PAZ" 63 HN)
vector do (store4=10.99) (atom "PAZ" 64 HN)
vector do (store4=10.86) (atom "PAZ" 65 HN)
vector do (store4=7.94) (atom "PAZ" 75 HN)
vector do (store4=8.04) (atom "PAZ" 77 HN)
vector do (store4=11.33) (atom "PAZ" 78 HN)
vector do (store4=20.04) (atom "PAZ" 79 HN)
vector do (store4=29.51) (atom "PAZ" 81 HN)
vector do (store4=36.76) (atom "PAZ" 82 HN)
! vector do (store4=8.28) (atom "PAZ" 83 HN)
vector do (store4=36.96) (atom "PAZ" 84 HN)
vector do (store4=19.16) (atom "PAZ" 85 HN)
vector do (store4=14.10) (atom "PAZ" 86 HN)
vector do (store4=7.85) (atom "PAZ" 88 HN)
vector do (store4=7.88) (atom "PAZ" 104 HN)
vector do (store4=7.70) (atom "PAZ" 105 HN)
vector do (store4=23.10) (atom "PAZ" 106 HN)
vector do (store4=23.90) (atom "PAZ" 107 HN)
vector do (store4=46.81) (atom "PAZ" 109 HN)
vector do (store4=25.32) (atom "PAZ" 110 HN)
vector do (store4=11.34) (atom "PAZ" 111 HN)
vector do (store4=20.76) (atom "PAZ" 112 HN)
vector do (store4=8.00) (atom "PAZ" 114 HN)
vector do (store4=7.41) (atom "PAZ" 115 HN)
vector do (store4=7.35) (atom "PAZ" 118 HN)
NOE
class CL2c
averaging CL2c SUM
potential CL2c square
sqconstant CL2c $sqconst
sqoffset CL2c 0.0
scale CL2c $scale_c
sqexponent CL2c $sqexp
ceil=1000
end
! calculate distance from R2(para), incl. %bound factors
! store distances
for $ide in ID (
(atom "PAZ" 6 HN) or
(atom "PAZ" 7 HN) or
(atom "PAZ" 8 HN) or
(atom "PAZ" 9 HN) or
(atom "PAZ" 10 HN) or
(atom "PAZ" 11 HN) or
(atom "PAZ" 12 HN) or
(atom "PAZ" 14 HN) or
(atom "PAZ" 15 HN) or
(atom "PAZ" 17 HN) or
(atom "PAZ" 36 HN) or
(atom "PAZ" 37 HN) or
(atom "PAZ" 38 HN) or
(atom "PAZ" 39 HN) or
(atom "PAZ" 40 HN) or
(atom "PAZ" 41 HN) or
(atom "PAZ" 42 HN) or
(atom "PAZ" 43 HN) or
(atom "PAZ" 44 HN) or
(atom "PAZ" 45 HN) or
(atom "PAZ" 49 HN) or
(atom "PAZ" 51 HN) or
(atom "PAZ" 52 HN) or
(atom "PAZ" 55 HN) or
(atom "PAZ" 56 HN) or
(atom "PAZ" 58 HN) or
(atom "PAZ" 59 HN) or
(atom "PAZ" 60 HN) or
(atom "PAZ" 61 HN) or
(atom "PAZ" 62 HN) or
(atom "PAZ" 63 HN) or
(atom "PAZ" 64 HN) or
(atom "PAZ" 65 HN) or
(atom "PAZ" 75 HN) or
(atom "PAZ" 77 HN) or
(atom "PAZ" 78 HN) or
(atom "PAZ" 79 HN) or
(atom "PAZ" 81 HN) or
(atom "PAZ" 82 HN) or
!(atom "PAZ" 83 HN) or
(atom "PAZ" 84 HN) or
(atom "PAZ" 85 HN) or
(atom "PAZ" 86 HN) or
(atom "PAZ" 88 HN) or
(atom "PAZ" 104 HN) or
(atom "PAZ" 105 HN) or
(atom "PAZ" 106 HN) or
(atom "PAZ" 107 HN) or
(atom "PAZ" 109 HN) or
(atom "PAZ" 110 HN) or
(atom "PAZ" 111 HN) or
(atom "PAZ" 112 HN) or
(atom "PAZ" 114 HN) or
(atom "PAZ" 115 HN) or
(atom "PAZ" 118 HN)
)
loop store_values
vector show element (STORE4) (ID $ide)
eval ($dist01= (1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_b/$RESULT)^(1/6)) ) )
NOE
assign (ID $ide) (atom "GDB" 1 GDB) $dist01 $low3 $up3
end
vector do (store5=$dist01) (ID $ide)
end loop store_values
!-------------------------------------------------------------------------
!------DEFINE 1-lower bound restraints for intensity between 0.85-0.9-----
!-------------------------------------------------------------------------
! store R2(para) values as measured
vector do (store4=5.64) (atom "PAZ" 2 HN)
vector do (store4=4.26) (atom "PAZ" 4 HN)
vector do (store4=6.57) (atom "PAZ" 13 HN)
vector do (store4=5.21) (atom "PAZ" 18 HN)
vector do (store4=6.15) (atom "PAZ" 19 HN)
vector do (store4=4.66) (atom "PAZ" 24 HN)
vector do (store4=4.23) (atom "PAZ" 29 HN)
vector do (store4=4.30) (atom "PAZ" 33 HN)
vector do (store4=6.41) (atom "PAZ" 48 HN)
vector do (store4=4.38) (atom "PAZ" 53 HN)
vector do (store4=5.26) (atom "PAZ" 66 HN)
vector do (store4=5.19) (atom "PAZ" 67 HN)
vector do (store4=4.51) (atom "PAZ" 68 HN)
vector do (store4=5.98) (atom "PAZ" 76 HN)
vector do (store4=5.88) (atom "PAZ" 89 HN)
vector do (store4=5.16) (atom "PAZ" 90 HN)
vector do (store4=3.67) (atom "PAZ" 95 HN)
vector do (store4=4.04) (atom "PAZ" 97 HN)
vector do (store4=5.16) (atom "PAZ" 99 HN)
vector do (store4=4.57) (atom "PAZ" 101 HN)
vector do (store4=6.43) (atom "PAZ" 103 HN)
vector do (store4=4.48) (atom "PAZ" 122 HN)
vector do (store4=4.85) (atom "PAZ" 123 HN)
NOE
class CL2d
averaging CL2d SUM
potential CL2d square
sqconstant CL2d $sqconst
sqoffset CL2d 0.0
scale CL2d $scale_d
sqexponent CL2d $sqexp
ceil=1000
end
! calculate distance from R2(para), incl. %bound factors
! store distances
for $ide in ID ((atom "PAZ" 2 HN) or
(atom "PAZ" 4 HN) or
(atom "PAZ" 13 HN) or
(atom "PAZ" 18 HN) or
(atom "PAZ" 19 HN) or
(atom "PAZ" 24 HN) or
(atom "PAZ" 29 HN) or
(atom "PAZ" 33 HN) or
(atom "PAZ" 48 HN) or
(atom "PAZ" 53 HN) or
(atom "PAZ" 66 HN) or
(atom "PAZ" 67 HN) or
(atom "PAZ" 68 HN) or
(atom "PAZ" 76 HN) or
(atom "PAZ" 89 HN) or
(atom "PAZ" 90 HN) or
(atom "PAZ" 95 HN) or
(atom "PAZ" 97 HN) or
(atom "PAZ" 99 HN) or
(atom "PAZ" 101 HN) or
(atom "PAZ" 103 HN) or
(atom "PAZ" 122 HN) or
(atom "PAZ" 123 HN)
)
loop store_values
vector show element (STORE4) (ID $ide)
eval ($dist01= (1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_b/$RESULT)^(1/6)) ) )
NOE
assign (ID $ide) (atom "GDB" 1 GDB) $dist01 $low3 $up1
end
vector do (store5=$dist01) (ID $ide)
end loop store_values
! Distances derived from R2 data from Gd-CLaNP-1-NirC(S333C/A336C)
! M. Vlasie 16.6.2006
! this file: relax_nirC.xpl
set echo=off end
set message=off end
!-------------------------------------------------------------------------
!----------------DEFINE 1-BOUNDED DISTANCE RESTRAINTS---------------------
!-------------------------------------------------------------------------
vector do (store6=103.67) (atom "PAZ" 39 HN)
vector do (store6=145.02) (atom "PAZ" 60 HN)
vector do (store6=91.92) (atom "PAZ" 84 HN)
vector do (store6=91.75) (atom "PAZ" 109 HN)
NOE
class CL3a !upper bound only
averaging CL3a SUM
potential CL3a square
sqconstant CL3a $sqconst
sqoffset CL3a 0.0
scale CL3a $scale_a
sqexponent CL3a $sqexp
ceil=1000
end
for $ide in ID ((atom "PAZ" 39 HN) or
(atom "PAZ" 60 HN) or
(atom "PAZ" 84 HN) or
(atom "PAZ" 109 HN)
)
loop store_values
vector show element (store6) (ID $ide)
eval ($dist01=(1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_c/$RESULT)^(1/6)) ) )
NOE
assign (ID $ide) (atom "GDC" 1 GDC) $dist01 $low2a $up2
end
vector do (store7=$dist01) (ID $ide)
end loop store_values
NOE
class CL3b !lower bound only
! eval ($tar_b33=(1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_c/5)^(1/6)) ) )
! assign (atom "PAZ" 1 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1 (amide 1 not in XRAY file)
assign (atom "PAZ" 2 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 3 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 4 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 8 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 12 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 13 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 14 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 16 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 18 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 19 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 21 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 22 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 23 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 24 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 25 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 26 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 28 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 29 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 30 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 31 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 32 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 34 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 44 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 48 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 49 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 51 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 52 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 53 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 67 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 68 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 69 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 70 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 72 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 73 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 75 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 76 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 85 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 88 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 89 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 90 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 91 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 92 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 93 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 94 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 95 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 97 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 99 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 100 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 101 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 102 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 103 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 104 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 105 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 114 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 115 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 116 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 117 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 119 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 120 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 121 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 122 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
assign (atom "PAZ" 123 HN) (atom "GDC" 1 GDC) $tar_b3 $low1 $up1
averaging CL3b SUM
potential CL3b square
sqconstant CL3b $sqconst
sqoffset CL3b 0.0
scale CL3b $scale_b
sqexponent CL3b $sqexp
ceil=1000
end
for $ide in ID ((atom "PAZ" 2 HN) or
(atom "PAZ" 3 HN) or
(atom "PAZ" 4 HN) or
(atom "PAZ" 8 HN) or
(atom "PAZ" 12 HN) or
(atom "PAZ" 13 HN) or
(atom "PAZ" 14 HN) or
(atom "PAZ" 16 HN) or
(atom "PAZ" 18 HN) or
(atom "PAZ" 19 HN) or
(atom "PAZ" 21 HN) or
(atom "PAZ" 22 HN) or
(atom "PAZ" 23 HN) or
(atom "PAZ" 24 HN) or
(atom "PAZ" 25 HN) or
(atom "PAZ" 26 HN) or
(atom "PAZ" 28 HN) or
(atom "PAZ" 29 HN) or
(atom "PAZ" 30 HN) or
(atom "PAZ" 31 HN) or
(atom "PAZ" 32 HN) or
(atom "PAZ" 34 HN) or
(atom "PAZ" 44 HN) or
(atom "PAZ" 48 HN) or
(atom "PAZ" 49 HN) or
(atom "PAZ" 51 HN) or
(atom "PAZ" 52 HN) or
(atom "PAZ" 53 HN) or
(atom "PAZ" 67 HN) or
(atom "PAZ" 68 HN) or
(atom "PAZ" 69 HN) or
(atom "PAZ" 70 HN) or
(atom "PAZ" 72 HN) or
(atom "PAZ" 73 HN) or
(atom "PAZ" 75 HN) or
(atom "PAZ" 76 HN) or
(atom "PAZ" 85 HN) or
(atom "PAZ" 88 HN) or
(atom "PAZ" 89 HN) or
(atom "PAZ" 90 HN) or
(atom "PAZ" 91 HN) or
(atom "PAZ" 92 HN) or
(atom "PAZ" 93 HN) or
(atom "PAZ" 94 HN) or
(atom "PAZ" 95 HN) or
(atom "PAZ" 97 HN) or
(atom "PAZ" 99 HN) or
(atom "PAZ" 100 HN) or
(atom "PAZ" 101 HN) or
(atom "PAZ" 102 HN) or
(atom "PAZ" 103 HN) or
(atom "PAZ" 104 HN) or
(atom "PAZ" 105 HN) or
(atom "PAZ" 114 HN) or
(atom "PAZ" 115 HN) or
(atom "PAZ" 116 HN) or
(atom "PAZ" 117 HN) or
(atom "PAZ" 119 HN) or
(atom "PAZ" 120 HN) or
(atom "PAZ" 121 HN) or
(atom "PAZ" 122 HN) or
(atom "PAZ" 123 HN)
)
loop store_values
vector do (store7=$tar_b3) (ID $ide)
end loop store_values
!-------------------------------------------------------------------------
!----------------DEFINE 2-BOUNDED DISTANCE RESTRAINTS---------------------
!-------------------------------------------------------------------------
! store R2(para) values as measured
vector do (store6=9.73) (atom "PAZ" 6 HN)
vector do (store6=9.05) (atom "PAZ" 9 HN)
vector do (store6=8.92) (atom "PAZ" 15 HN)
vector do (store6=8.2) (atom "PAZ" 17 HN)
vector do (store6=7.2) (atom "PAZ" 36 HN)
vector do (store6=7.64) (atom "PAZ" 37 HN)
vector do (store6=33.69) (atom "PAZ" 38 HN)
vector do (store6=13.47) (atom "PAZ" 40 HN)
vector do (store6=10.37) (atom "PAZ" 41 HN)
vector do (store6=16.99) (atom "PAZ" 42 HN)
vector do (store6=10.51) (atom "PAZ" 43 HN)
vector do (store6=7.28) (atom "PAZ" 45 HN)
vector do (store6=9.88) (atom "PAZ" 55 HN)
vector do (store6=20.45) (atom "PAZ" 58 HN)
vector do (store6=41.32) (atom "PAZ" 59 HN)
vector do (store6=58.60) (atom "PAZ" 61 HN)
vector do (store6=40.35) (atom "PAZ" 62 HN)
vector do (store6=19.68) (atom "PAZ" 63 HN)
vector do (store6=7.95) (atom "PAZ" 64 HN)
vector do (store6=8.40) (atom "PAZ" 65 HN)
vector do (store6=7.5) (atom "PAZ" 77 HN)
vector do (store6=10.5) (atom "PAZ" 78 HN)
vector do (store6=23.22) (atom "PAZ" 79 HN)
vector do (store6=35.72) (atom "PAZ" 81 HN)
vector do (store6=36.82) (atom "PAZ" 82 HN)
vector do (store6=13.66) (atom "PAZ" 86 HN)
vector do (store6=12.98) (atom "PAZ" 106 HN)
vector do (store6=21.53) (atom "PAZ" 107 HN)
vector do (store6=18.78) (atom "PAZ" 110 HN)
vector do (store6=14.53) (atom "PAZ" 111 HN)
vector do (store6=17.82) (atom "PAZ" 112 HN)
NOE
class CL3c
averaging CL3c SUM
potential CL3c square
sqconstant CL3c $sqconst
sqoffset CL3c 0.0
scale CL3c $scale_c
sqexponent CL3c $sqexp
ceil=1000
end
! calculate distance from R2(para), incl. %bound factors
! store distances
for $ide in ID (
(atom "PAZ" 6 HN) or
(atom "PAZ" 9 HN) or
(atom "PAZ" 15 HN) or
(atom "PAZ" 17 HN) or
(atom "PAZ" 36 HN) or
(atom "PAZ" 37 HN) or
(atom "PAZ" 38 HN) or
(atom "PAZ" 40 HN) or
(atom "PAZ" 41 HN) or
(atom "PAZ" 42 HN) or
(atom "PAZ" 43 HN) or
(atom "PAZ" 45 HN) or
(atom "PAZ" 55 HN) or
(atom "PAZ" 58 HN) or
(atom "PAZ" 59 HN) or
(atom "PAZ" 61 HN) or
(atom "PAZ" 62 HN) or
(atom "PAZ" 63 HN) or
(atom "PAZ" 64 HN) or
(atom "PAZ" 65 HN) or
(atom "PAZ" 77 HN) or
(atom "PAZ" 78 HN) or
(atom "PAZ" 79 HN) or
(atom "PAZ" 81 HN) or
(atom "PAZ" 82 HN) or
(atom "PAZ" 86 HN) or
(atom "PAZ" 106 HN) or
(atom "PAZ" 107 HN) or
(atom "PAZ" 110 HN) or
(atom "PAZ" 111 HN) or
(atom "PAZ" 112 HN)
)
loop store_values
vector show element (store6) (ID $ide)
eval ($dist01=(1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_c/$RESULT)^(1/6)) ) )
NOE
assign (ID $ide) (atom "GDC" 1 GDC) $dist01 $low3 $up3
end
vector do (store7=$dist01) (ID $ide)
end loop store_values
!-------------------------------------------------------------------------
!------DEFINE 1-lower bound restraints for intensity between 0.85-0.9-----
!-------------------------------------------------------------------------
! store R2(para) values as measured
vector do (store6=5.93) (atom "PAZ" 5 HN)
vector do (store6=4.79) (atom "PAZ" 7 HN)
vector do (store6=5.28) (atom "PAZ" 10 HN)
vector do (store6=3.93) (atom "PAZ" 11 HN)
vector do (store6=4.94) (atom "PAZ" 33 HN)
vector do (store6=6.97) (atom "PAZ" 56 HN)
vector do (store6=4.33) (atom "PAZ" 66 HN)
vector do (store6=5.47) (atom "PAZ" 74 HN)
vector do (store6=7.00) (atom "PAZ" 83 HN)
NOE
class CL3d
averaging CL3d SUM
potential CL3d square
sqconstant CL3d $sqconst
sqoffset CL3d 0.0
scale CL3d $scale_d
sqexponent CL3d $sqexp
ceil=1000
end
! calculate distance from R2(para), incl. %bound factors
! store distances
for $ide in ID ((atom "PAZ" 5 HN) or
(atom "PAZ" 7 HN) or
(atom "PAZ" 10 HN) or
(atom "PAZ" 11 HN) or
(atom "PAZ" 33 HN) or
(atom "PAZ" 56 HN) or
(atom "PAZ" 66 HN) or
(atom "PAZ" 74 HN) or
(atom "PAZ" 83 HN)
)
loop store_values
vector show element (store6) (ID $ide)
eval ($dist01=(1E8*((2.58E-31*(4*$tau_c+(3*$tau_c/(1+(600.1328E6*2*3.14*$tau_c)^2)))*$a93*$perb_c/$RESULT)^(1/6)) ) )
NOE
assign (ID $ide) (atom "GDC" 1 GDC) $dist01 $low3 $up1
end
vector do (store7=$dist01) (ID $ide)
end loop store_values
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