NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
476095 | 1bau | cing | 1-original | 3 | AMBER | angle |
###################################### # RNA-DIMER Hydrogen bond restraints # ###################################### # G1-C23 # flat angle constraint number 1 &rst iat = 1, 23, 23, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 2 &rst iat = 1, 1, 23, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 3 &rst iat = 1, 1, 23, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # G2-C22 # flat angle constraint number 1 &rst iat = 2, 22, 22, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 2 &rst iat = 2, 2, 22, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 3 &rst iat = 2, 2, 22, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # C3-G21 # flat angle constraint number 4 &rst iat = 21, 3, 3, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 5 &rst iat = 21, 21, 3, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 6 &rst iat = 21, 21, 3, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # A4-U20 # flat angle constraint number 10 &rst iat = 4, 20, 20, iresid = 1, atnam(1)='N1 ',atnam(2)='H3 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 11 &rst iat = 4, 4, 20, iresid = 1, atnam(1)='N6 ',atnam(2)='H61 ',atnam(3)='O4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # A5-U19 # flat angle constraint number 10 &rst iat = 5, 19, 19, iresid = 1, atnam(1)='N1 ',atnam(2)='H3 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 11 &rst iat = 5, 5, 19, iresid = 1, atnam(1)='N6 ',atnam(2)='H61 ',atnam(3)='O4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end ############################################ # SECOND HAIR-PIN Hydrogen bond restraints # ############################################ # G24-C46 # flat angle constraint number 1 &rst iat = 24, 46, 46, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 2 &rst iat = 24, 24, 46, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 3 &rst iat = 24, 24, 46, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # G25-C45 # flat angle constraint number 1 &rst iat = 25, 45, 45, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 2 &rst iat = 25, 25, 45, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 3 &rst iat = 25, 25, 45, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # C26-G44 # flat angle constraint number 4 &rst iat = 44, 26, 26, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 5 &rst iat = 44, 44, 26, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 6 &rst iat = 44, 44, 26, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # A27-U43 # flat angle constraint number 10 &rst iat = 27, 43, 43, iresid = 1, atnam(1)='N1 ',atnam(2)='H3 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 11 &rst iat = 27, 27, 43, iresid = 1, atnam(1)='N6 ',atnam(2)='H61 ',atnam(3)='O4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # A28-U42 # flat angle constraint number 10 &rst iat = 28, 42, 42, iresid = 1, atnam(1)='N1 ',atnam(2)='H3 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 11 &rst iat = 28, 28, 42, iresid = 1, atnam(1)='N6 ',atnam(2)='H61 ',atnam(3)='O4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end ############################### # LOOP DUPLEX FLAT ANGLE RESTRAINTS # ############################### # G10-C38 # flat angle constraint number 12 &rst iat = 10, 38, 38, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 13 &rst iat = 10, 10, 38, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 14 &rst iat = 10, 10, 38, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # C11-G37 # flat angle constraint number 4 &rst iat = 37, 11, 11, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 5 &rst iat = 37, 37, 11, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 6 &rst iat = 37, 37, 11, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # G12-C36 # flat angle constraint number 12 &rst iat = 12, 36, 36, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 13 &rst iat = 12, 12, 36, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 14 &rst iat = 12, 12, 36, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # C13-G35 # flat angle constraint number 4 &rst iat = 35, 13, 13, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 350.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 5 &rst iat = 35, 35, 13, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 350.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 6 &rst iat = 35, 35, 13, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 350.0, rk2 =30.001, rk3 =30.001, &end # G14-C34 # flat angle constraint number 12 &rst iat = 14, 34, 34, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 13 &rst iat = 14, 14, 34, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 14 &rst iat = 14, 14, 34, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # C15-G21 # flat angle constraint number 4 &rst iat = 33, 15, 15, iresid = 1, atnam(1)='O6 ',atnam(2)='H41 ',atnam(3)='N4 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 5 &rst iat = 33, 33, 15, iresid = 1, atnam(1)='N1 ',atnam(2)='H1 ',atnam(3)='N3 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end # flat angle constraint number 6 &rst iat = 33, 33, 15, iresid = 1, atnam(1)='N2 ',atnam(2)='H21 ',atnam(3)='O2 ', r1 = 160.0, r2 = 170.0, r3 = 190.0, r4 = 210.0, rk2 =30.001, rk3 =30.001, &end
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