NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type subtype subsubtype
476096 1bau 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


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