NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
569401 | 2m8a | 19226 | cing | 1-original | 2 | AMBER | unknown |
# torsion angle constraints file for FRNA hybrids # # torsion angle contraints for FRNA (restricted to north) # set to: # gamma1 < -5 # gamma2 >20 # 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= -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 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= -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 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= -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 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= -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 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= -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 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= -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 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= -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 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= -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 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= -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 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= -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 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= -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 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= -5.0, r2= 20.0, r3= 45.0, r4= 75.0, 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 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 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 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= -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 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 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 # 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 # 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 = 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
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