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

607642 2n5o 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
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Contact the webmaster for help, if required. Monday, May 13, 2024 8:07:53 AM GMT (wattos1)
image	mrblock_id	pdb_id	bmrb_id	cing	stage	position	program	type	subtype	subsubtype
	607642	2n5o	25723	cing	1-original	3	AMBER	distance	NOE	simple