NMR Restraints Grid |
Result table
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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