Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
607642 | 2n5o RC | 25723 | cing | 1-original | 3 | AMBER | distance | NOE | simple |
#UB Sequence
#qualitative water restraints
#using distances of 1 - 5 angstroms
#water restraint 1 A1H2-T18I
&rst iat = 1, 18, iresid = 1, atnam(1)='H2',atnam(2)='H3',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#water restraint 2 A1AmN-T18I
&rst iat = 1, 18, iresid = 1, atnam(1)='H62',atnam(2)='H3',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 3 A1H2-T2I
&rst iat = 1, 2, iresid = 1, atnam(1)='H2',atnam(2)='H3',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 4 A11H2-G10I
&rst iat = 11, 10, iresid = 1, atnam(1)='H2',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 5 A11H2-G12I
&rst iat = 11, 12, iresid = 1, atnam(1)='H2',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 8 C15AMN-C16AMB
&rst iat = 15, 16, iresid = 1, atnam(1)='H42',atnam(2)='H41',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 9 C16AMN-C15H6
&rst iat = 16, 15, iresid = 1, atnam(1)='H42',atnam(2)='H6',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 10 A17H2-T2I
&rst iat = 17, 2, iresid = 1, atnam(1)='H2',atnam(2)='H3',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 11 A17AMB-T2I
&rst iat = 17, 2, iresid = 1, atnam(1)='H61',atnam(2)='H3',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 12 A17AMN-T2I
&rst iat = 17, 2, iresid = 1, atnam(1)='H62',atnam(2)='H3',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 13 T2I-G3I
&rst iat = 2, 3, iresid = 1, atnam(1)='H3',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 14 C16H5-G3I
&rst iat = 16, 3, iresid = 1, atnam(1)='H5',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 15 C16AMB-G3I
&rst iat = 16, 3, iresid = 1, atnam(1)='H41',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 16 C16AMN-G3I
&rst iat = 16, 3, iresid = 1, atnam(1)='H42',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 17 A17H2-G3I
&rst iat = 17, 3, iresid = 1, atnam(1)='H2',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 18 G3I-G4I
&rst iat = 3, 4 iresid = 1, atnam(1)='H1',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 19 T14M7-G4I
&rst iat = -1 , 116,ir6=1,
igr1 = 430, 431, 432,
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 21 C15H5-G4I
&rst iat = 15, 4, iresid = 1, atnam(1)='H5',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 22 C15AMB-G4I
&rst iat = 15, 4, iresid = 1, atnam(1)='H41',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 23 C15AMN-G4I
&rst iat = 15, 4, iresid = 1, atnam(1)='H42',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 24 G4I-UB5H7 WEAK INCREASED UPPER TO 5.2
&rst iat = 4, 5, iresid = 1, atnam(1)='H1',atnam(2)='H7',
r1 = 0.800, r2 = 1.800, r3 = 5.200, r4 = 6.200,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 25 C13AMB-G6I
&rst iat = 13, 6, iresid = 1, atnam(1)='H41',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 26 C13AMN-G6I
&rst iat = 13, 6, iresid = 1, atnam(1)='H42',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 28 C7AMN-G6I
&rst iat = 7, 6, iresid = 1, atnam(1)='H42',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 29 C7AMB-G12I
&rst iat = 7, 12, iresid = 1, atnam(1)='H41',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 30 C7AMN-G12I
&rst iat = 7, 12, iresid = 1, atnam(1)='H42',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 31 C7AMB-T8I
&rst iat = 7, 8, iresid = 1, atnam(1)='H41',atnam(2)='H3',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 32 T8I-G10I
&rst iat = 8, 10, iresid = 1, atnam(1)='H3',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 33 A11H2-T8I
&rst iat = 11, 8, iresid = 1, atnam(1)='H2',atnam(2)='H3',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 34 A11AMB-T8I
&rst iat = 11, 8, iresid = 1, atnam(1)='H61',atnam(2)='H3',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 35 A11AMN-T8I
&rst iat = 11, 8, iresid = 1, atnam(1)='H62',atnam(2)='H3',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 36 T8I-G12I
&rst iat = 8, 12, iresid = 1, atnam(1)='H3',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 38 C9AMB-G10I
&rst iat = 9, 10, iresid = 1, atnam(1)='H41',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end
#WATER RESTRAINT 39 C9AMN-G10I
&rst iat = 9, 10, iresid = 1, atnam(1)='H42',atnam(2)='H1',
r1 = 0.800, r2 = 1.800, r3 = 5.000, r4 = 6.000,
rk2 =30.000, rk3 =30.000, &end