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
544353 2lsc 18427 cing 1-original 2 AMBER angle


# flat angle constraint for base-pair GC
 &rst  iat = 24, 24,  1, iresid = 1,
atnam(1)='N2 ',atnam(2)= 'H22 ',atnam(3)='O2',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 24, 24,  1, iresid = 1,
 atnam(1)='N1   ',atnam(2)= 'H1 ',atnam(3)='N3   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 24,  1,  1, iresid = 1,
 atnam(1)='O6 ',atnam(2)= 'H41 ',atnam(3)='N4',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   24,  1, iresid = 1, atnam(1)='N2   ',atnam(2)='O2   ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   24,  1,iresid = 1,  atnam(1)='N1   ',atnam(2)='N3   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.05, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   24,  1 iresid = 1,  atnam(1)='O6   ',atnam(2)='N4   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat =  2,  2, 23, iresid = 1,
 atnam(1)='N2 ',atnam(2)= 'H22 ',atnam(3)='O2',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat =  2,  2, 23, iresid = 1,
 atnam(1)='N1   ',atnam(2)= 'H1 ',atnam(3)='N3   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat =  2, 23, 23, iresid = 1,
 atnam(1)='O6 ',atnam(2)= 'H41 ',atnam(3)='N4',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair GC
 &rst  iat =    2, 23, iresid = 1, atnam(1)='N2   ',atnam(2)='O2   ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =    2, 23,iresid = 1,  atnam(1)='N1   ',atnam(2)='N3   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.05, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =    2, 23 iresid = 1,  atnam(1)='O6   ',atnam(2)='N4   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 22, 22,  3, iresid = 1,
 atnam(1)='N2 ',atnam(2)= 'H22 ',atnam(3)='O2',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 22, 22,  3, iresid = 1,
 atnam(1)='N1   ',atnam(2)= 'H1 ',atnam(3)='N3   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 22,  3,  3, iresid = 1,
 atnam(1)='O6 ',atnam(2)= 'H41 ',atnam(3)='N4',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   22,  3, iresid = 1, atnam(1)='N2   ',atnam(2)='O2   ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   22,  3,iresid = 1,  atnam(1)='N1   ',atnam(2)='N3   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.05, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   22,  3 iresid = 1,  atnam(1)='O6   ',atnam(2)='N4   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat =  4,  4, 21, iresid = 1,
 atnam(1)='N2 ',atnam(2)= 'H22 ',atnam(3)='O2',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat =  4,  4, 21, iresid = 1,
 atnam(1)='N1   ',atnam(2)= 'H1 ',atnam(3)='N3   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat =  4, 21, 21, iresid = 1,
 atnam(1)='O6 ',atnam(2)= 'H41 ',atnam(3)='N4',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair GC
 &rst  iat =    4, 21, iresid = 1, atnam(1)='N2   ',atnam(2)='O2   ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =    4, 21,iresid = 1,  atnam(1)='N1   ',atnam(2)='N3   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.05, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =    4, 21 iresid = 1,  atnam(1)='O6   ',atnam(2)='N4   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair AT
 &rst  iat =  5,  5, 20, iresid = 1,
 atnam(1)='N6',atnam(2)='H62 ',atnam(3)='O4   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair AT
 &rst  iat =  5, 20, 20, iresid = 1,
 atnam(1)='N1 ',atnam(2)= 'H3 ',atnam(3)='N3 ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair AT
 &rst  iat =    5, 20, iresid = 1, atnam(1)='N6  ',atnam(2)='O4  ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair AT
 &rst  iat =    5, 20,iresid = 1,  atnam(1)='N1 ',atnam(2)='N3  ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair AT
 &rst  iat =  6,  6, 19, iresid = 1,
 atnam(1)='N6',atnam(2)='H62 ',atnam(3)='O4   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair AT
 &rst  iat =  6, 19, 19, iresid = 1,
 atnam(1)='N1 ',atnam(2)= 'H3 ',atnam(3)='N3 ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair AT
 &rst  iat =    6, 19, iresid = 1, atnam(1)='N6  ',atnam(2)='O4  ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair AT
 &rst  iat =    6, 19,iresid = 1,  atnam(1)='N1 ',atnam(2)='N3  ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair AT
 &rst  iat = 18, 18,  7, iresid = 1,
 atnam(1)='N6',atnam(2)='H62 ',atnam(3)='O4   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair AT
 &rst  iat = 18,  7,  7, iresid = 1,
 atnam(1)='N1 ',atnam(2)= 'H3 ',atnam(3)='N3 ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair AT
 &rst  iat =   18,  7, iresid = 1, atnam(1)='N6  ',atnam(2)='O4  ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair AT
 &rst  iat =   18,  7,iresid = 1,  atnam(1)='N1 ',atnam(2)='N3  ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair AT
 &rst  iat = 17, 17,  8, iresid = 1,
 atnam(1)='N6',atnam(2)='H62 ',atnam(3)='O4   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair AT
 &rst  iat = 17,  8,  8, iresid = 1,
 atnam(1)='N1 ',atnam(2)= 'H3 ',atnam(3)='N3 ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair AT
 &rst  iat =   17,  8, iresid = 1, atnam(1)='N6  ',atnam(2)='O4  ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair AT
 &rst  iat =   17,  8,iresid = 1,  atnam(1)='N1 ',atnam(2)='N3  ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 16, 16,  9, iresid = 1,
atnam(1)='N2 ',atnam(2)= 'H22 ',atnam(3)='O2',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 16, 16,  9, iresid = 1,
 atnam(1)='N1   ',atnam(2)= 'H1 ',atnam(3)='N3   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 16,  9,  9, iresid = 1,
 atnam(1)='O6 ',atnam(2)= 'H41 ',atnam(3)='N4',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   16,  9, iresid = 1, atnam(1)='N2   ',atnam(2)='O2   ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   16,  9,iresid = 1,  atnam(1)='N1   ',atnam(2)='N3   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.05, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   16,  9 iresid = 1,  atnam(1)='O6   ',atnam(2)='N4   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 10, 10, 15, iresid = 1,
atnam(1)='N2 ',atnam(2)= 'H22 ',atnam(3)='O2',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 10, 10, 15, iresid = 1,
 atnam(1)='N1   ',atnam(2)= 'H1 ',atnam(3)='N3   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
  &rst  iat = 10, 15, 15, iresid = 1,
 atnam(1)='O6 ',atnam(2)= 'H41 ',atnam(3)='N4',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   10, 15, iresid = 1, atnam(1)='N2   ',atnam(2)='O2   ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   10, 15,iresid = 1,  atnam(1)='N1   ',atnam(2)='N3   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.05, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   10, 15 iresid = 1,  atnam(1)='O6   ',atnam(2)='N4   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 14, 14, 11, iresid = 1,
atnam(1)='N2 ',atnam(2)= 'H22 ',atnam(3)='O2',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 14, 14, 11, iresid = 1,
 atnam(1)='N1   ',atnam(2)= 'H1 ',atnam(3)='N3   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 14, 11, 11, iresid = 1,
 atnam(1)='O6 ',atnam(2)= 'H41 ',atnam(3)='N4',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   14, 11, iresid = 1, atnam(1)='N2   ',atnam(2)='O2   ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   14, 11,iresid = 1,  atnam(1)='N1   ',atnam(2)='N3   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.05, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   14, 11 iresid = 1,  atnam(1)='O6   ',atnam(2)='N4   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 12, 12, 13, iresid = 1,
 atnam(1)='N2 ',atnam(2)= 'H22 ',atnam(3)='O2',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
 &rst  iat = 12, 12, 13, iresid = 1,
 atnam(1)='N1   ',atnam(2)= 'H1 ',atnam(3)='N3   ',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# flat angle constraint for base-pair GC
  &rst  iat = 12, 13, 13, iresid = 1,
 atnam(1)='O6 ',atnam(2)= 'H41 ',atnam(3)='N4',
 r1 = 150.0, r2 = 170.0, r3 = 190.0, r4 = 210.0,
 rk2 = 5.000, rk3 = 5.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   12, 13, iresid = 1, atnam(1)='N2   ',atnam(2)='O2   ',
 r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   12, 13,iresid = 1,  atnam(1)='N1   ',atnam(2)='N3   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.05, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# distance constraint for base-pair GC
 &rst  iat =   12, 13 iresid = 1,  atnam(1)='O6   ',atnam(2)='N4   ',
 r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350, 
 rk2 = 29.000, rk3 = 29.000, &end 
# torsion angle constraints file for FANA-ANA-FANA hybrids
####
#
# torsion angle contraints for F-arabinoses and arabinose (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
####
#
# 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 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
###
# 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= -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 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= -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 11
 &rst iresid=1, iat(1)=11,iat(2)=11,iat(3)=11,iat(4)=11, 
  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 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= -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 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= -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 12
 &rst iresid=1, iat(1)=12,iat(2)=12,iat(3)=12,iat(4)=12, 
  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 F-arabinoses (restricted to no-north)
# set to:
# # gamma1 >0
# gamma2 <5
# delta >100
#
# 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= -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 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= -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 13
 &rst iresid=1, iat(1)=13,iat(2)=13,iat(3)=13,iat(4)=13, 
  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 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= -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 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= -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 14
 &rst iresid=1, iat(1)=14,iat(2)=14,iat(3)=14,iat(4)=14, 
  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 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= -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 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= -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 15
 &rst iresid=1, iat(1)=15,iat(2)=15,iat(3)=15,iat(4)=15, 
  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 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= -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 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= -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 16
 &rst iresid=1, iat(1)=16,iat(2)=16,iat(3)=16,iat(4)=16, 
  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 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= -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 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= -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 17
 &rst iresid=1, iat(1)=17,iat(2)=17,iat(3)=17,iat(4)=17, 
  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 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= -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 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= -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 18
 &rst iresid=1, iat(1)=18,iat(2)=18,iat(3)=18,iat(4)=18, 
  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 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= -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 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= -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 19
 &rst iresid=1, iat(1)=19,iat(2)=19,iat(3)=19,iat(4)=19, 
  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 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= -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 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= -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 20
 &rst iresid=1, iat(1)=20,iat(2)=20,iat(3)=20,iat(4)=20, 
  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 21  (21 em amber7)
 &rst iresid=1, iat(1)=21,iat(2)=21,iat(3)=21,iat(4)=21, 
  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 21
 &rst iresid=1, iat(1)=21,iat(2)=21,iat(3)=21,iat(4)=21, 
  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 21
 &rst iresid=1, iat(1)=21,iat(2)=21,iat(3)=21,iat(4)=21, 
  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 22  (22 em amber7)
 &rst iresid=1, iat(1)=22,iat(2)=22,iat(3)=22,iat(4)=22, 
  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 22
 &rst iresid=1, iat(1)=22,iat(2)=22,iat(3)=22,iat(4)=22, 
  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 22
 &rst iresid=1, iat(1)=22,iat(2)=22,iat(3)=22,iat(4)=22, 
  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 23  (23 em amber7)
 &rst iresid=1, iat(1)=23,iat(2)=23,iat(3)=23,iat(4)=23, 
  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 23
 &rst iresid=1, iat(1)=23,iat(2)=23,iat(3)=23,iat(4)=23, 
  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 23
 &rst iresid=1, iat(1)=23,iat(2)=23,iat(3)=23,iat(4)=23, 
  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 24  (24 em amber7)
 &rst iresid=1, iat(1)=24,iat(2)=24,iat(3)=24,iat(4)=24, 
  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 24
 &rst iresid=1, iat(1)=24,iat(2)=24,iat(3)=24,iat(4)=24, 
  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 24
 &rst iresid=1, iat(1)=24,iat(2)=24,iat(3)=24,iat(4)=24, 
  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




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