NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage position program type subtype subsubtype
2553 1c2q 4547 cing 1-original 3 AMBER distance hydrogen bond simple


# below are heavy atom W-C base pair restraints
# G-C base pairs: 3-16,4-15,6-13,12-7,10-9:
 &rst  iat =  3,  16, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  3,  16, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  3,  16, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  4,  15, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  4,  15, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  4,  15, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  6,  13, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  6,  13, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  6,  13, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  12,  7, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  12,  7, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  12,  7, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  10,  9, iresid = 1, atnam(1)='O6',atnam(2)='N4',
       r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  10,  9, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  10,  9, iresid = 1, atnam(1)='N2',atnam(2)='O2',
       r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
       rk2 =25.00, rk3 =25.00, &end

# A-T/U base pairs: 1-18,17-2,11-8:
 &rst  iat =  1,  18, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat =  1,  18, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 17,  2, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 17,  2, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 11,  8, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 11,  8, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
       rk2 =25.00, rk3 =25.00, &end

# A-alphaT base pair: 14-5: add 0.3 A to r3 and r4
 &rst  iat =  14,  5, iresid = 1, atnam(1)='N1',atnam(2)='N3',
       r1 = 0, r2 = 2.72, r3 = 3.22, r4 = 3.72,
       rk2 =25.00, rk3 =25.00, &end
 &rst  iat = 14,  5, iresid = 1, atnam(1)='N6',atnam(2)='O4',
       r1 = 0, r2 = 2.85, r3 = 3.35, r4 = 3.85,
       rk2 =25.00, rk3 =25.00, &end

# G-C and A-U base pair angle restraints
 &rst  iat =  3,  16, 16, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  3,  3, 16, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  3,  3, 16, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  4,  15, 15, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  4,  4, 15, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  4,  4, 15, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  6,  13, 13, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  6,  6, 13, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  6,  6, 13, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  12, 7, 7, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  12,  12, 7, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  12,  12, 7, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  10,  9, 9, iresid = 1, atnam(1)='O6',atnam(2)='H41',
       atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  10,  10, 9, iresid = 1, atnam(1)='N2',atnam(2)='H21',
       atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  10,  10, 9, iresid = 1, atnam(1)='N1',atnam(2)='H1',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  1,  18, 18, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  1,  1, 18, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  17,  2, 2, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  17,  17, 2, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  14,  5, 5, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  14,  14, 5, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  11,  8, 8, iresid = 1, atnam(1)='N1',atnam(2)='H3',
       atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end
 &rst  iat =  11,  11, 8, iresid = 1, atnam(1)='N6',atnam(2)='H61',
       atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
       rk2 =10.00, rk3 =10.00, &end




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