Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
476096 | 1bau RC | cing | 1-original | 4 | AMBER | distance | hydrogen bond | simple |
#########################################
# HB Distance Restraints for Base-Pairs #
#########################################
# G1-C23
# distance constraint number 1
&rst iat = 1, 23, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 2
&rst iat = 1, 23, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 3
&rst iat = 1, 23, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.260,
rk2 =20.001, rk3 =20.001, &end
# G2-C22
# distance constraint number 7
&rst iat = 2, 22, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 8
&rst iat = 2, 22, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 9
&rst iat = 2, 22, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.260,
rk2 =20.001, rk3 =20.001, &end
# C3-G21
# distance constraint number 4
&rst iat = 21, 3, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 5
&rst iat = 21, 3, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 6
&rst iat = 21, 3, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.260,
rk2 =20.001, rk3 =20.001, &end
# A4-U20
# distance constraint number 10
&rst iat = 4, 20, iresid = 1, atnam(1)='N6 ',atnam(2)='O4 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 11
&rst iat = 4, 20, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220,
rk2 =20.001, rk3 =20.001, &end
# A5-U19
# distance constraint number 10
&rst iat = 5, 19, iresid = 1, atnam(1)='N6 ',atnam(2)='O4 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 11
&rst iat = 5, 19, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.719, r3 = 2.919, r4 = 3.219,
rk2 =20.001, rk3 =20.001, &end
#####################################################
#Distance Restraints for Base-Pairs of IInd HAIR-PIN#
#####################################################
# G24-C46
# distance constraint number 1
&rst iat = 24, 46, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 2
&rst iat = 24, 46, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 3
&rst iat = 24, 46, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.260,
rk2 =20.001, rk3 =20.001, &end
# G25-C45
# distance constraint number 7
&rst iat = 25, 45, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 8
&rst iat = 25, 45, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 9
&rst iat = 25, 45, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.260,
rk2 =20.001, rk3 =20.001, &end
# C26-G44
# distance constraint number 4
&rst iat = 44, 26, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 5
&rst iat = 44, 26, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 6
&rst iat = 44, 26, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.260,
rk2 =20.001, rk3 =20.001, &end
# A27-U43
# distance constraint number 10
&rst iat = 27, 43, iresid = 1, atnam(1)='N6 ',atnam(2)='O4 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 11
&rst iat = 27, 43, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.720, r3 = 2.920, r4 = 3.220,
rk2 =20.001, rk3 =20.001, &end
# A28-U42
# distance constraint number 10
&rst iat = 28, 42, iresid = 1, atnam(1)='N6 ',atnam(2)='O4 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 11
&rst iat = 28, 42, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.742, r3 = 2.942, r4 = 3.242,
rk2 =20.001, rk3 =20.001, &end
#####################################
#LOOP DUPLEX HB DISTANCE constraints#
#####################################
# G10-C38
# distance constraint number 12
&rst iat = 10, 38, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 13
&rst iat = 10, 38, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 14
&rst iat = 10, 38, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.260,
rk2 =20.001, rk3 =20.001, &end
# C11-G37
# distance constraint number 4
&rst iat = 37, 11, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 5
&rst iat = 37, 11, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 6
&rst iat = 37, 11, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.260,
rk2 =20.001, rk3 =20.001, &end
# G12-C36
# distance constraint number 12
&rst iat = 12, 36, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 13
&rst iat = 12, 36, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 14
&rst iat = 12, 36, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.260,
rk2 =20.001, rk3 =20.001, &end
# C13-G35
# distance constraint number 4
&rst iat = 35, 13, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 5
&rst iat = 35, 13, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 6
&rst iat = 35, 13, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.130,
rk2 =20.001, rk3 =20.001, &end
# G14-C34
# distance constraint number 12
&rst iat = 14, 34, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 13
&rst iat = 14, 34, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 14
&rst iat = 14, 34, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.260,
rk2 =20.001, rk3 =20.001, &end
# C15-G33
# distance constraint number 4
&rst iat = 33, 15, iresid = 1, atnam(1)='O6 ',atnam(2)='N4 ',
r1 = 0.000, r2 = 2.810, r3 = 3.010, r4 = 3.310,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 5
&rst iat = 33, 15, iresid = 1, atnam(1)='N1 ',atnam(2)='N3 ',
r1 = 0.000, r2 = 2.850, r3 = 3.050, r4 = 3.350,
rk2 =20.001, rk3 =20.001, &end
# distance constraint number 6
&rst iat = 33, 15, iresid = 1, atnam(1)='N2 ',atnam(2)='O2 ',
r1 = 0.000, r2 = 2.760, r3 = 2.960, r4 = 3.150,
rk2 =20.001, rk3 =20.001, &end
################################
# RESTRAINTS FOR U.G WOBBLE BP #
################################
#U6-G18 (wobble)
# distance constraint number 1
&rst iat = 6, 18, iresid = 1, atnam(1)='N3 ',atnam(2)='O6 ',
r1 = 0.000, r2 = 2.800, r3 = 3.000, r4 = 3.300,
rk2 =20.000, rk3 =20.000, &end
# distance constraint number 2
&rst iat = 6, 18, iresid = 1, atnam(1)='O2 ',atnam(2)='N1 ',
r1 = 0.000, r2 = 2.620, r3 = 2.820, r4 = 3.000,
rk2 =20.000, rk3 =20.000, &end