NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type

281731 2kp4 cing 1-original 2 AMBER dihedral angle
# torsion angle constraints file for FNA hybrids
# 
# torsion angle contraints for F-arabinoses (restricted to no-north)
# set to:
# gamma1 >0
# gamma2 <5
# delta >100
#
# gamma1 (en B~30, en A~-50) res 1  (1 em amber7)
 &rst iresid=1, iat(1)=1,iat(2)=1,iat(3)=1,iat(4)=1, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -25.0, r2= 0.0, r3= 65.0, r4= 115.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 1
 &rst iresid=1, iat(1)=1,iat(2)=1,iat(3)=1,iat(4)=1, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -115.0, r2= -65.0, r3= 5.0, r4= 30.0,
  rk2 =19.100, rk3 =19.100, &end
# DELTA (en B~+135, en A~+80)res 1
 &rst iresid=1, iat(1)=1,iat(2)=1,iat(3)=1,iat(4)=1, 
  atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',
  r1=  75.0, r2=100.0, r3= 170.0, r4= 220.0, 
  rk2 =19.100, rk3 =19.100, &end
###
# gamma1 (en B~30, en A~-50) res 2  (2 em amber7)
 &rst iresid=1, iat(1)=2,iat(2)=2,iat(3)=2,iat(4)=2, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -25.0, r2= 0.0, r3= 65.0, r4= 115.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 2
 &rst iresid=1, iat(1)=2,iat(2)=2,iat(3)=2,iat(4)=2, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -115.0, r2= -65.0, r3= 5.0, r4= 30.0,
  rk2 =19.100, rk3 =19.100, &end
# DELTA (en B~+135, en A~+80)res 2
 &rst iresid=1, iat(1)=2,iat(2)=2,iat(3)=2,iat(4)=2, 
  atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',
  r1=  75.0, r2=100.0, r3= 170.0, r4= 220.0, 
  rk2 =19.100, rk3 =19.100, &end
###
# gamma1 (en B~30, en A~-50) res 3  (3 em amber7)
 &rst iresid=1, iat(1)=3,iat(2)=3,iat(3)=3,iat(4)=3, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -25.0, r2= 0.0, r3= 65.0, r4= 115.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 3
 &rst iresid=1, iat(1)=3,iat(2)=3,iat(3)=3,iat(4)=3, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -115.0, r2= -65.0, r3= 5.0, r4= 30.0,
  rk2 =19.100, rk3 =19.100, &end
# DELTA (en B~+135, en A~+80)res 3
 &rst iresid=1, iat(1)=3,iat(2)=3,iat(3)=3,iat(4)=3, 
  atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',
  r1=  75.0, r2=100.0, r3= 170.0, r4= 220.0, 
  rk2 =19.100, rk3 =19.100, &end
###
# gamma1 (en B~30, en A~-50) res 4  (4 em amber7)
 &rst iresid=1, iat(1)=4,iat(2)=4,iat(3)=4,iat(4)=4, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -25.0, r2= 0.0, r3= 65.0, r4= 115.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 4
 &rst iresid=1, iat(1)=4,iat(2)=4,iat(3)=4,iat(4)=4, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -115.0, r2= -65.0, r3= 5.0, r4= 30.0,
  rk2 =19.100, rk3 =19.100, &end
# DELTA (en B~+135, en A~+80)res 4
 &rst iresid=1, iat(1)=4,iat(2)=4,iat(3)=4,iat(4)=4, 
  atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',
  r1=  75.0, r2=100.0, r3= 170.0, r4= 220.0, 
  rk2 =19.100, rk3 =19.100, &end
###
# gamma1 (en B~30, en A~-50) res 5  (5 em amber7)
 &rst iresid=1, iat(1)=5,iat(2)=5,iat(3)=5,iat(4)=5, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -25.0, r2= 0.0, r3= 65.0, r4= 115.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 5
 &rst iresid=1, iat(1)=5,iat(2)=5,iat(3)=5,iat(4)=5, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -115.0, r2= -65.0, r3= 5.0, r4= 30.0,
  rk2 =19.100, rk3 =19.100, &end
# DELTA (en B~+135, en A~+80)res 5
 &rst iresid=1, iat(1)=5,iat(2)=5,iat(3)=5,iat(4)=5, 
  atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',
  r1=  75.0, r2=100.0, r3= 170.0, r4= 220.0, 
  rk2 =19.100, rk3 =19.100, &end
###
# gamma1 (en B~30, en A~-50) res 6  (6 em amber7)
 &rst iresid=1, iat(1)=6,iat(2)=6,iat(3)=6,iat(4)=6, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -25.0, r2= 0.0, r3= 65.0, r4= 115.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 6
 &rst iresid=1, iat(1)=6,iat(2)=6,iat(3)=6,iat(4)=6, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -115.0, r2= -65.0, r3= 5.0, r4= 30.0,
  rk2 =19.100, rk3 =19.100, &end
# DELTA (en B~+135, en A~+80)res 6
 &rst iresid=1, iat(1)=6,iat(2)=6,iat(3)=6,iat(4)=6, 
  atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',
  r1=  75.0, r2=100.0, r3= 170.0, r4= 220.0, 
  rk2 =19.100, rk3 =19.100, &end
###
# gamma1 (en B~30, en A~-50) res 7  (7 em amber7)
 &rst iresid=1, iat(1)=7,iat(2)=7,iat(3)=7,iat(4)=7, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -25.0, r2= 0.0, r3= 65.0, r4= 115.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 7
 &rst iresid=1, iat(1)=7,iat(2)=7,iat(3)=7,iat(4)=7, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -115.0, r2= -65.0, r3= 5.0, r4= 30.0,
  rk2 =19.100, rk3 =19.100, &end
# DELTA (en B~+135, en A~+80)res 7
 &rst iresid=1, iat(1)=7,iat(2)=7,iat(3)=7,iat(4)=7, 
  atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',
  r1=  75.0, r2=100.0, r3= 170.0, r4= 220.0, 
  rk2 =19.100, rk3 =19.100, &end
###
# gamma1 (en B~30, en A~-50) res 8  (8 em amber7)
 &rst iresid=1, iat(1)=8,iat(2)=8,iat(3)=8,iat(4)=8, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -25.0, r2= 0.0, r3= 65.0, r4= 115.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 8
 &rst iresid=1, iat(1)=8,iat(2)=8,iat(3)=8,iat(4)=8, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -115.0, r2= -65.0, r3= 5.0, r4= 30.0,
  rk2 =19.100, rk3 =19.100, &end
# DELTA (en B~+135, en A~+80)res 8
 &rst iresid=1, iat(1)=8,iat(2)=8,iat(3)=8,iat(4)=8, 
  atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',
  r1=  75.0, r2=100.0, r3= 170.0, r4= 220.0, 
  rk2 =19.100, rk3 =19.100, &end
###
# gamma1 (en B~30, en A~-50) res 9  (9 em amber7)
 &rst iresid=1, iat(1)=9,iat(2)=9,iat(3)=9,iat(4)=9, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -25.0, r2= 0.0, r3= 65.0, r4= 115.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 9
 &rst iresid=1, iat(1)=9,iat(2)=9,iat(3)=9,iat(4)=9, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -115.0, r2= -65.0, r3= 5.0, r4= 30.0,
  rk2 =19.100, rk3 =19.100, &end
# DELTA (en B~+135, en A~+80)res 9
 &rst iresid=1, iat(1)=9,iat(2)=9,iat(3)=9,iat(4)=9, 
  atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',
  r1=  75.0, r2=100.0, r3= 170.0, r4= 220.0, 
  rk2 =19.100, rk3 =19.100, &end
###
# gamma1 (en B~30, en A~-50) res 10  (10 em amber7)
 &rst iresid=1, iat(1)=10,iat(2)=10,iat(3)=10,iat(4)=10, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -25.0, r2= 0.0, r3= 65.0, r4= 115.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 10
 &rst iresid=1, iat(1)=10,iat(2)=10,iat(3)=10,iat(4)=10, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -115.0, r2= -65.0, r3= 5.0, r4= 30.0,
  rk2 =19.100, rk3 =19.100, &end
# DELTA (en B~+135, en A~+80)res 10
 &rst iresid=1, iat(1)=10,iat(2)=10,iat(3)=10,iat(4)=10, 
  atnam(1)='C5''', atnam(2)='C4''', atnam(3)='C3''', atnam(4)='O3''',
  r1=  75.0, r2=100.0, r3= 170.0, r4= 220.0, 
  rk2 =19.100, rk3 =19.100, &end
###
############################################
# torsion angle contraints for RNA (restricted to north)
# set to:
# gamma1 < -5
# gamma2 >20
# delta >100
#
# gamma1 (en B~30, en A~-50) res 11  (11 em amber7)
 &rst iresid=1, iat(1)=11,iat(2)=11,iat(3)=11,iat(4)=11, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -65.0, r2= -35.0, r3= -5.0, r4= 35.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 11
 &rst iresid=1, iat(1)=11,iat(2)=11,iat(3)=11,iat(4)=11, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -5.0, r2= 20.0, r3= 45.0, r4= 75.0,
  rk2 =19.100, rk3 =19.100, &end
####
#
# gamma1 (en B~30, en A~-50) res 12  (12 em amber7)
 &rst iresid=1, iat(1)=12,iat(2)=12,iat(3)=12,iat(4)=12, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -65.0, r2= -35.0, r3= -5.0, r4= 35.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 12
 &rst iresid=1, iat(1)=12,iat(2)=12,iat(3)=12,iat(4)=12, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -5.0, r2= 20.0, r3= 45.0, r4= 75.0,
  rk2 =19.100, rk3 =19.100, &end
####
#
# gamma1 (en B~30, en A~-50) res 13  (13 em amber7)
 &rst iresid=1, iat(1)=13,iat(2)=13,iat(3)=13,iat(4)=13, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -65.0, r2= -35.0, r3= -5.0, r4= 35.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 13
 &rst iresid=1, iat(1)=13,iat(2)=13,iat(3)=13,iat(4)=13, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -5.0, r2= 20.0, r3= 45.0, r4= 75.0,
  rk2 =19.100, rk3 =19.100, &end
####
#
# gamma1 (en B~30, en A~-50) res 14  (14 em amber7)
 &rst iresid=1, iat(1)=14,iat(2)=14,iat(3)=14,iat(4)=14, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -65.0, r2= -35.0, r3= -5.0, r4= 35.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 14
 &rst iresid=1, iat(1)=14,iat(2)=14,iat(3)=14,iat(4)=14, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -5.0, r2= 20.0, r3= 45.0, r4= 75.0,
  rk2 =19.100, rk3 =19.100, &end
####
#
# gamma1 (en B~30, en A~-50) res 15  (15 em amber7)
 &rst iresid=1, iat(1)=15,iat(2)=15,iat(3)=15,iat(4)=15, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -65.0, r2= -35.0, r3= -5.0, r4= 35.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 15
 &rst iresid=1, iat(1)=15,iat(2)=15,iat(3)=15,iat(4)=15, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -5.0, r2= 20.0, r3= 45.0, r4= 75.0,
  rk2 =19.100, rk3 =19.100, &end
####
#
# gamma1 (en B~30, en A~-50) res 16  (16 em amber7)
 &rst iresid=1, iat(1)=16,iat(2)=16,iat(3)=16,iat(4)=16, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -65.0, r2= -35.0, r3= -5.0, r4= 35.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 16
 &rst iresid=1, iat(1)=16,iat(2)=16,iat(3)=16,iat(4)=16, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -5.0, r2= 20.0, r3= 45.0, r4= 75.0,
  rk2 =19.100, rk3 =19.100, &end
####
#
# gamma1 (en B~30, en A~-50) res 17  (17 em amber7)
 &rst iresid=1, iat(1)=17,iat(2)=17,iat(3)=17,iat(4)=17, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -65.0, r2= -35.0, r3= -5.0, r4= 35.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 17
 &rst iresid=1, iat(1)=17,iat(2)=17,iat(3)=17,iat(4)=17, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -5.0, r2= 20.0, r3= 45.0, r4= 75.0,
  rk2 =19.100, rk3 =19.100, &end
####
#
# gamma1 (en B~30, en A~-50) res 18  (18 em amber7)
 &rst iresid=1, iat(1)=18,iat(2)=18,iat(3)=18,iat(4)=18, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -65.0, r2= -35.0, r3= -5.0, r4= 35.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 18
 &rst iresid=1, iat(1)=18,iat(2)=18,iat(3)=18,iat(4)=18, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -5.0, r2= 20.0, r3= 45.0, r4= 75.0,
  rk2 =19.100, rk3 =19.100, &end
####
#
# gamma1 (en B~30, en A~-50) res 19  (19 em amber7)
 &rst iresid=1, iat(1)=19,iat(2)=19,iat(3)=19,iat(4)=19, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -65.0, r2= -35.0, r3= -5.0, r4= 35.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 19
 &rst iresid=1, iat(1)=19,iat(2)=19,iat(3)=19,iat(4)=19, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -5.0, r2= 20.0, r3= 45.0, r4= 75.0,
  rk2 =19.100, rk3 =19.100, &end
####
#
# gamma1 (en B~30, en A~-50) res 20  (20 em amber7)
 &rst iresid=1, iat(1)=20,iat(2)=20,iat(3)=20,iat(4)=20, 
  atnam(1)='O4''', atnam(2)='C1''', atnam(3)='C2''', atnam(4)='C3''',
  r1= -65.0, r2= -35.0, r3= -5.0, r4= 35.0, 
  rk2 =19.100, rk3 =19.100, &end
# gamma2 (en B~-30, en A~+45)res 20
 &rst iresid=1, iat(1)=20,iat(2)=20,iat(3)=20,iat(4)=20, 
  atnam(1)='C1''', atnam(2)='C2''', atnam(3)='C3''', atnam(4)='C4''',
  r1= -5.0, r2= 20.0, r3= 45.0, r4= 75.0,
  rk2 =19.100, rk3 =19.100, &end
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image	mrblock_id	pdb_id	cing	stage	position	program	type
	281731	2kp4	cing	1-original	2	AMBER	dihedral angle