NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id cing stage position program type subtype subsubtype
11895 1s75 cing 1-original 4 AMBER distance NOE simple 


# qualitative restraints from NOESY D2O (sequential; 20) 
# and low (< 33%) RANDMARDI D2O hits (3)
# distance constraint number   1
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   2
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   3
 &rst  iat =  3, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   4
 &rst  iat = 20, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H2',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   5
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   6
 &rst  iat =  3,  4, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   7
 &rst  iat =  2,  3, iresid = 1, atnam(1)='H2''2',atnam(2)='H5',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   8
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number   9
 &rst  iat =  6,  5, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  10
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  11
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  12
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H2',atnam(2)='H5',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  13
 &rst  iat =  5,  6, iresid = 1, atnam(1)='H8',atnam(2)='H5',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  14
 &rst  iat =  7,  8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  15
 &rst  iat = 12, 11, iresid = 1, atnam(1)='H8',atnam(2)='H6',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  16
 &rst  iat = 14, 13, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  17
 &rst  iat = 16, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  18
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  19
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  20
 &rst  iat = 17, 18, iresid = 1, atnam(1)='H1''',atnam(2)='H8',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  21
 &rst  iat = 406, -1 ,
       igr2 = 393, 394, 395,
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  22
 &rst  iat =  8,  7, iresid = 1, atnam(1)='H5''2',atnam(2)='H1''',
       r1 = 2.000, r2 = 4.000, r3 = 7.000, r4 = 9.000,
       rk2 =25.000, rk3 =25.000, &end
# distance constraint number  23
 &rst  iat = 17, 16, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
       r1 = 0.000, r2 = 2.000, r3 = 4.500, r4 = 6.500,
       rk2 =25.000, rk3 =25.000, &end

Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Tuesday, April 23, 2024 11:50:53 AM GMT (wattos1)