NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
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6052 |
1idy   |
cing | 1-original | 2 | EMBOSS | distance | NOE | simple |
; HA(i)-HN(i+1) / S=3.0, M=4.0, W=4.5 1 6 THR HA 1 7 SER HN 1.0 1.0 -2.0 3.0 ; S 1 7 SER HA 1 8 TRP HN 1.0 1.0 -2.0 4.0 ; M 1 8 TRP HA 1 9 THR HN 1.0 1.0 -2.0 4.0 ; M 1 9 THR HA 1 10 GLU- HN 1.0 1.0 -2.0 3.0 ; S 1 11 GLU- HA 1 12 GLU- HN 1.0 1.0 -2.0 4.5 ; W 1 12 GLU- HA 1 13 ASP- HN 1.0 1.0 -2.0 4.5 ; W 1 14 ARG+ HA 1 15 ILE HN 1.0 1.0 -2.0 4.5 ; W 1 15 ILE HA 1 16 LEU HN 1.0 1.0 -2.0 4.0 ; M 1 16 LEU HA 1 17 TYR HN 1.0 1.0 -2.0 4.5 ; W 1 17 TYR HA 1 18 GLN HN 1.0 1.0 -2.0 4.5 ; W 1 18 GLN HA 1 19 ALA HN 1.0 1.0 -2.0 4.5 ; W 1 19 ALA HA 1 20 HIS HN 1.0 1.0 -2.0 4.0 ; M 1 20 HIS HA 1 21 LYS+ HN 1.0 1.0 -2.0 4.5 ; W 1 21 LYS+ HA 1 22 ARG+ HN 1.0 1.0 -2.0 4.5 ; W 1 22 ARG+ HA 1 23 LEU HN 1.0 1.0 -2.0 4.5 ; W 1 23 LEU HA 1 24 GLY HN 1.0 1.0 -2.0 4.5 ; W 1 24 GLY HA* 1 25 ASN HN 1.0 1.0 -2.0 4.0 ; S+1.0 1 25 ASN HA 1 26 ARG+ HN 1.0 1.0 -2.0 4.0 ; M 1 26 ARG+ HA 1 27 TRP HN 1.0 1.0 -2.0 4.0 ; M 1 27 TRP HA 1 28 ALA HN 1.0 1.0 -2.0 4.5 ; W 1 28 ALA HA 1 29 GLU- HN 1.0 1.0 -2.0 4.0 ; M 1 29 GLU- HA 1 30 ILE HN 1.0 1.0 -2.0 4.0 ; M 1 30 ILE HA 1 31 ALA HN 1.0 1.0 -2.0 4.5 ; W 1 31 ALA HA 1 32 LYS+ HN 1.0 1.0 -2.0 4.5 ; W 1 32 LYS+ HA 1 33 LEU HN 1.0 1.0 -2.0 4.0 ; M 1 33 LEU HA 1 34 LEU HN 1.0 1.0 -2.0 4.0 ; M 1 35 PRO HA 1 36 GLY HN 1.0 1.0 -2.0 4.0 ; S+1.0 1 36 GLY HA* 1 37 ARG+ HN 1.0 1.0 -2.0 4.5 ; W 1 38 THR HA 1 39 ASP- HN 1.0 1.0 -2.0 3.0 ; S 1 39 ASP- HA 1 40 ASN HN 1.0 1.0 -2.0 4.5 ; W 1 40 ASN HA 1 41 ALA HN 1.0 1.0 -2.0 4.5 ; W 1 41 ALA HA 1 42 ILE HN 1.0 1.0 -2.0 4.5 ; W 1 42 ILE HA 1 43 LYS+ HN 1.0 1.0 -2.0 4.5 ; W 1 43 LYS+ HA 1 44 ASN HN 1.0 1.0 -2.0 4.5 ; W 1 44 ASN HA 1 45 HIS HN 1.0 1.0 -2.0 4.5 ; W 1 45 HIS HA 1 46 TRP HN 1.0 1.0 -2.0 4.5 ; W 1 46 TRP HA 1 47 ASN HN 1.0 1.0 -2.0 4.5 ; W 1 47 ASN HA 1 48 SER HN 1.0 1.0 -2.0 4.5 ; W 1 48 SER HA 1 49 THR HN 1.0 1.0 -2.0 4.0 ; M 1 49 THR HA 1 50 MET HN 1.0 1.0 -2.0 4.0 ; M 1 50 MET HA 1 51 ARG+ HN 1.0 1.0 -2.0 4.0 ; M 1 51 ARG+ HA 1 52 ARG+ HN 1.0 1.0 -2.0 3.0 ; S ; HN(i)-HN(i+1) / S=3.7, M=4.3, W=5.0 1 10 GLU- HN 1 11 GLU- HN 1.0 1.0 -2.0 4.3 ; M 1 11 GLU- HN 1 12 GLU- HN 1.0 1.0 -2.0 3.7 ; S 1 12 GLU- HN 1 13 ASP- HN 1.0 1.0 -2.0 3.7 ; S 1 13 ASP- HN 1 14 ARG+ HN 1.0 1.0 -2.0 4.3 ; M 1 14 ARG+ HN 1 15 ILE HN 1.0 1.0 -2.0 4.3 ; MW 1 15 ILE HN 1 16 LEU HN 1.0 1.0 -2.0 3.7 ; S 1 16 LEU HN 1 17 TYR HN 1.0 1.0 -2.0 5.0 ; W 1 17 TYR HN 1 18 GLN HN 1.0 1.0 -2.0 3.7 ; S 1 18 GLN HN 1 19 ALA HN 1.0 1.0 -2.0 3.7 ; S 1 19 ALA HN 1 20 HIS HN 1.0 1.0 -2.0 3.7 ; S 1 20 HIS HN 1 21 LYS+ HN 1.0 1.0 -2.0 3.7 ; S 1 21 LYS+ HN 1 22 ARG+ HN 1.0 1.0 -2.0 3.7 ; S 1 22 ARG+ HN 1 23 LEU HN 1.0 1.0 -2.0 3.7 ; S 1 23 LEU HN 1 24 GLY HN 1.0 1.0 -2.0 3.7 ; S 1 25 ASN HN 1 26 ARG+ HN 1.0 1.0 -2.0 5.0 ; W 1 26 ARG+ HN 1 27 TRP HN 1.0 1.0 -2.0 5.0 ; W 1 27 TRP HN 1 28 ALA HN 1.0 1.0 -2.0 4.3 ; M 1 28 ALA HN 1 29 GLU- HN 1.0 1.0 -2.0 3.7 ; S 1 29 GLU- HN 1 30 ILE HN 1.0 1.0 -2.0 3.7 ; S 1 30 ILE HN 1 31 ALA HN 1.0 1.0 -2.0 3.7 ; S 1 31 ALA HN 1 32 LYS+ HN 1.0 1.0 -2.0 3.7 ; S 1 32 LYS+ HN 1 33 LEU HN 1.0 1.0 -2.0 3.7 ; S 1 33 LEU HN 1 34 LEU HN 1.0 1.0 -2.0 3.7 ; S 1 36 GLY HN 1 37 ARG+ HN 1.0 1.0 -2.0 5.0 ; W 1 39 ASP- HN 1 40 ASN HN 1.0 1.0 -2.0 5.0 ; W 1 40 ASN HN 1 41 ALA HN 1.0 1.0 -2.0 3.7 ; S 1 41 ALA HN 1 42 ILE HN 1.0 1.0 -2.0 3.7 ; S 1 42 ILE HN 1 43 LYS+ HN 1.0 1.0 -2.0 3.7 ; S 1 43 LYS+ HN 1 44 ASN HN 1.0 1.0 -2.0 3.7 ; S 1 44 ASN HN 1 45 HIS HN 1.0 1.0 -2.0 4.3 ; M 1 45 HIS HN 1 46 TRP HN 1.0 1.0 -2.0 3.7 ; S 1 46 TRP HN 1 47 ASN HN 1.0 1.0 -2.0 3.7 ; S 1 47 ASN HN 1 48 SER HN 1.0 1.0 -2.0 3.7 ; S 1 48 SER HN 1 49 THR HN 1.0 1.0 -2.0 4.3 ; M ; HB(i)-HN(i+1) / S=4.0, M=5.0, W=6.0 1 9 THR HB 1 10 GLU- HN 1.0 1.0 -2.0 6.0 ; W 1 10 GLU- HB1 1 11 GLU- HN 1.0 1.0 -2.0 5.0 ; 1 10 GLU- HB2 1 11 GLU- HN 1.0 1.0 -2.0 4.0 ; 1 11 GLU- HB* 1 12 GLU- HN 1.0 1.0 -2.0 6.0 ; M 1 12 GLU- HB* 1 13 ASP- HN 1.0 1.0 -2.0 6.0 ; S/B'+1.0 1 13 ASP- HB1 1 14 ARG+ HN 1.0 1.0 -2.0 6.0 ; W 1 13 ASP- HB2 1 14 ARG+ HN 1.0 1.0 -2.0 5.0 ; M 1 14 ARG+ HB* 1 15 ILE HN 1.0 1.0 -2.0 6.0 ; M 1 15 ILE HB 1 16 LEU HN 1.0 1.0 -2.0 4.0 ; S 1 16 LEU HB* 1 17 TYR HN 1.0 1.0 -2.0 6.0 ; M 1 17 TYR HB1 1 18 GLN HN 1.0 1.0 -2.0 5.0 ; M 1 18 GLN HB* 1 19 ALA HN 1.0 1.0 -2.0 6.0 ; M 1 19 ALA HB* 1 20 HIS HN 1.0 1.0 -2.0 5.5 ; S 1 20 HIS HB1 1 21 LYS+ HN 1.0 1.0 -2.0 6.5 ; W 1 20 HIS HB2 1 21 LYS+ HN 1.0 1.0 -2.0 5.0 ; S +1.0 1 21 LYS+ HB* 1 22 ARG+ HN 1.0 1.0 -2.0 7.0 ; W 1 22 ARG+ HB* 1 23 LEU HN 1.0 1.0 -2.0 5.0 ; S 1 23 LEU HB* 1 24 GLY HN 1.0 1.0 -2.0 6.0 ; M 1 25 ASN HB* 1 26 ARG+ HN 1.0 1.0 -2.0 7.0 ; W 1 27 TRP HB1 1 28 ALA HN 1.0 1.0 -2.0 5.0 ; M 1 27 TRP HB2 1 28 ALA HN 1.0 1.0 -2.0 6.0 ; W 1 28 ALA HB* 1 29 GLU- HN 1.0 1.0 -2.0 5.5 ; S 1 29 GLU- HB* 1 30 ILE HN 1.0 1.0 -2.0 5.0 ; S 1 30 ILE HB 1 31 ALA HN 1.0 1.0 -2.0 5.0 ; M 1 31 ALA HB* 1 32 LYS+ HN 1.0 1.0 -2.0 5.5 ; S 1 32 LYS+ HB* 1 33 LEU HN 1.0 1.0 -2.0 7.0 ; W 1 33 LEU HB* 1 34 LEU HN 1.0 1.0 -2.0 6.0 ; M 1 38 THR HB 1 39 ASP- HN 1.0 1.0 -2.0 5.0 ; M 1 39 ASP- HB* 1 40 ASN HN 1.0 1.0 -2.0 7.0 ; W 1 40 ASN HB* 1 41 ALA HN 1.0 1.0 -2.0 6.0 ; M 1 41 ALA HB* 1 42 ILE HN 1.0 1.0 -2.0 6.5 ; M 1 42 ILE HB 1 43 LYS+ HN 1.0 1.0 -2.0 5.0 ; M 1 43 LYS+ HB1 1 44 ASN HN 1.0 1.0 -2.0 5.0 ; 1 43 LYS+ HB2 1 44 ASN HN 1.0 1.0 -2.0 4.0 ; 1 44 ASN HB* 1 45 HIS HN 1.0 1.0 -2.0 6.0 ; M 1 45 HIS HB1 1 46 TRP HN 1.0 1.0 -2.0 4.0 ; S 1 45 HIS HB2 1 46 TRP HN 1.0 1.0 -2.0 6.0 ; w 1 46 TRP HB2 1 47 ASN HN 1.0 1.0 -2.0 4.0 ; S 1 46 TRP HB1 1 47 ASN HN 1.0 1.0 -2.0 6.0 ; W 1 47 ASN HB* 1 48 SER HN 1.0 1.0 -2.0 6.0 ; M 1 49 THR HB 1 50 MET HN 1.0 1.0 -2.0 5.0 ; M ; HN(i)-HN(i+2) / S=3.0, M=4.0, W=6.5 only observed in 150ms experiments! 1 19 ALA HN 1 21 LYS+ HN 1.0 1.0 -2.0 6.5 ;W 1 21 LYS+ HN 1 23 LEU HN 1.0 1.0 -2.0 6.5 ;W 1 29 GLU- HN 1 31 ALA HN 1.0 1.0 -2.0 6.5 ;W ; HA(i)-HN(i+2) / S=4.0, M=5.0, W=6.0 1 22 ARG+ HA 1 24 GLY HN 1.0 1.0 -2.0 6.0 ; W 1 30 ILE HA 1 32 LYS+ HN 1.0 1.0 -2.0 6.0 ; W 1 35 PRO HA 1 37 ARG+ HN 1.0 1.0 -2.0 6.0 ; W 1 37 ARG+ HA 1 39 ASP- HN 1.0 1.0 -2.0 7.0 ; W +1.0 ; HA(i)-HN(i+3) / S=4.0, M=5.0, W=6.0 1 10 GLU- HA 1 13 ASP- HN 1.0 1.0 -2.0 5.5 ; M +0.5 1 11 GLU- HA 1 14 ARG+ HN 1.0 1.0 -2.0 5.5 ; M +0.5 1 12 GLU- HA 1 15 ILE HN 1.0 1.0 -2.0 6.0 ; W/150ms 1 14 ARG+ HA 1 17 TYR HN 1.0 1.0 -2.0 5.0 ; M 1 15 ILE HA 1 18 GLN HN 1.0 1.0 -2.0 6.0 ; W 1 16 LEU HA 1 19 ALA HN 1.0 1.0 -2.0 5.0 ; M 1 17 TYR HA 1 20 HIS HN 1.0 1.0 -2.0 6.0 ; W 1 18 GLN HA 1 21 LYS+ HN 1.0 1.0 -2.0 5.0 ; M 1 19 ALA HA 1 22 ARG+ HN 1.0 1.0 -2.0 6.0 ; W 1 20 HIS HA 1 23 LEU HN 1.0 1.0 -2.0 5.0 ; M 1 27 TRP HA 1 30 ILE HN 1.0 1.0 -2.0 5.0 ; M 1 28 ALA HA 1 31 ALA HN 1.0 1.0 -2.0 6.0 ; W 1 29 GLU- HA 1 32 LYS+ HN 1.0 1.0 -2.0 6.0 ; W 1 30 ILE HA 1 33 LEU HN 1.0 1.0 -2.0 6.0 ; W 1 31 ALA HA 1 34 LEU HN 1.0 1.0 -2.0 5.0 ; M 1 39 ASP- HA 1 42 ILE HN 1.0 1.0 -2.0 6.0 ; W 1 40 ASN HA 1 43 LYS+ HN 1.0 1.0 -2.0 5.0 ; M 1 41 ALA HA 1 44 ASN HN 1.0 1.0 -2.0 5.0 ; M 1 42 ILE HA 1 45 HIS HN 1.0 1.0 -2.0 6.0 ; W 1 43 LYS+ HA 1 46 TRP HN 1.0 1.0 -2.0 5.0 ; M 1 44 ASN HA 1 47 ASN HN 1.0 1.0 -2.0 6.0 ; W 1 47 ASN HA 1 50 MET HN 1.0 1.0 -2.0 6.0 ; W ; HA(i)-HB(i+3) / S=4.0, M=5.0, W=6.0 1 10 GLU- HA 1 13 ASP- HB* 1.0 1.0 -2.0 6.5 ; M +0.5 1 12 GLU- HA 1 15 ILE HB 1.0 1.0 -2.0 5.0 ; M 1 13 ASP- HA 1 16 LEU HB* 1.0 1.0 -2.0 5.0 ; W -2 1 14 ARG+ HA 1 17 TYR HB1 1.0 1.0 -2.0 6.0 ; W 1 15 ILE HA 1 18 GLN HB1 1.0 1.0 -2.0 6.0 ; W 1 16 LEU HA 1 19 ALA HB* 1.0 1.0 -2.0 6.5 ; M 1 17 TYR HA 1 20 HIS HB2 1.0 1.0 -2.0 6.0 ; W 1 18 GLN HA 1 21 LYS+ HB* 1.0 1.0 -2.0 6.0 ; M 1 19 ALA HA 1 22 ARG+ HB* 1.0 1.0 -2.0 6.0 ; M 1 20 HIS HA 1 23 LEU HB2 1.0 1.0 -2.0 6.0 ; W 1 39 ASP- HA 1 42 ILE HB 1.0 1.0 -2.0 5.5 ; M+0.5 1 40 ASN HA 1 43 LYS+ HB1 1.0 1.0 -2.0 6.0 ; W 1 40 ASN HA 1 43 LYS+ HB2 1.0 1.0 -2.0 6.0 ; 1 41 ALA HA 1 44 ASN HB* 1.0 1.0 -2.0 6.0 ; M 1 42 ILE HA 1 45 HIS HB* 1.0 1.0 -2.0 7.0 ; W 1 44 ASN HA 1 47 ASN HB* 1.0 1.0 -2.0 7.0 ; W ; HA(i)-HN(i+4) / S=4.0, M=5.0, W=6.0 1 12 GLU- HA 1 16 LEU HN 1.0 1.0 -2.0 6.0 ; W 1 14 ARG+ HA 1 18 GLN HN 1.0 1.0 -2.0 6.0 ; W 1 15 ILE HA 1 19 ALA HN 1.0 1.0 -2.0 6.0 ; W 1 16 LEU HA 1 20 HIS HN 1.0 1.0 -2.0 6.0 ; W 1 17 TYR HA 1 21 LYS+ HN 1.0 1.0 -2.0 6.0 ; W 1 20 HIS HA 1 24 GLY HN 1.0 1.0 -2.0 5.0 ; M 1 27 TRP HA 1 31 ALA HN 1.0 1.0 -2.0 6.0 ; W 1 40 ASN HA 1 44 ASN HN 1.0 1.0 -2.0 6.0 ; W 1 41 ALA HA 1 45 HIS HN 1.0 1.0 -2.0 6.0 ; W 1 43 LYS+ HA 1 47 ASN HN 1.0 1.0 -2.0 6.0 ; W 1 47 ASN HA 1 51 ARG+ HN 1.0 1.0 -2.0 6.0 ; W ; HN(i)-others : Inter-residue / S=4.0, M=5.0, W=6.0 1 9 THR HN 1 12 GLU- HB* 1.0 1.0 -2.0 7.0 ; W/B' 1 10 GLU- HN 1 9 THR HG2* 1.0 1.0 -2.0 6.5 ; M 1 16 LEU HN 1 15 ILE HG12 1.0 1.0 -2.0 5.0 ; M 1 16 LEU HN 1 15 ILE HG2* 1.0 1.0 -2.0 6.5 ; M 1 19 ALA HN 1 16 LEU HB1 1.0 1.0 -2.0 6.0 ; M 1 19 ALA HN 1 16 LEU HB2 1.0 1.0 -2.0 7.0 ; W 1 19 ALA HN 1 16 LEU HG 1.0 1.0 -2.0 6.0 ; W 1 20 HIS HN 1 30 ILE HD1* 1.0 1.0 -2.0 7.5 ; W 1 21 LYS+ HN 1 23 LEU HD2* 1.0 1.0 -2.0 6.5 ; M 1 26 ARG+ HN 1 30 ILE HD1* 1.0 1.0 -2.0 6.5 ; M 1 28 ALA HN 1 39 ASP- HB* 1.0 1.0 -2.0 7.0 ; W 1 29 GLU- HN 1 26 ARG+ HB1 1.0 1.0 -2.0 6.0 ; W 1 30 ILE HN 1 26 ARG+ HB2 1.0 1.0 -2.0 6.0 ; W 1 31 ALA HN 1 30 ILE HG11 1.0 1.0 -2.0 6.0 ; W 1 39 ASP- HN 1 38 THR HG2* 1.0 1.0 -2.0 7.5 ; W 1 43 LYS+ HN 1 42 ILE HG2* 1.0 1.0 -2.0 7.5 ; W 1 44 ASN HN 1 41 ALA HB* 1.0 1.0 -2.0 5.5 ; S 1 44 ASN HN 1 43 LYS+ HG* 1.0 1.0 -2.0 6.0 ; M 1 50 MET HN 1 49 THR HG2* 1.0 1.0 -2.0 7.5 ; W ; HA(i)-others : Inter-residue / S=4.0, M=5.0, W=6.0 1 6 THR HA 1 5 LYS+ HB* 1.0 1.0 -2.0 7.0 ; W 1 7 SER HA 1 6 THR HG2* 1.0 1.0 -2.0 7.5 ; W 1 9 THR HA 1 8 TRP HB1 1.0 1.0 -2.0 6.0 ; W 1 11 GLU- HA 1 10 GLU- HB2 1.0 1.0 -2.0 6.0 ; 1 12 GLU- HA 1 37 ARG+ HG* 1.0 1.0 -2.0 7.0 ; M/G'+1.0 1 31 ALA HA 1 34 LEU HB1 1.0 1.0 -2.0 6.0 ; W 1 12 GLU- HA 1 34 LEU HD2* 1.0 1.0 -2.0 6.5 ; M/D 1 14 ARG+ HA 1 10 GLU- HB2 1.0 1.0 -2.0 7.0 ; M 1 14 ARG+ HA 1 17 TYR HB2 1.0 1.0 -2.0 5.0 ; M 1 15 ILE HB 1 34 LEU HD2* 1.0 1.0 -2.0 6.5 ; M/34D 1 16 LEU HA 1 20 HIS HB2 1.0 1.0 -2.0 6.5 ; W +0.5 1 17 TYR HA 1 20 HIS HB1 1.0 1.0 -2.0 5.0 ; 1 18 GLN HA 1 21 LYS+ HD* 1.0 1.0 -2.0 8.0 ; W 1 19 ALA HA 1 16 LEU HD1* 1.0 1.0 -2.0 8.0 ; W +0.5 1 19 ALA HA 1 22 ARG+ HD* 1.0 1.0 -2.0 6.0 ; W 1 19 ALA HA 1 23 LEU HG 1.0 1.0 -2.0 6.0 ; W 1 19 ALA HA 1 33 LEU HD* 1.0 1.0 -2.0 9.9 ; W 1 20 HIS HA 1 30 ILE HD1* 1.0 1.0 -2.0 6.5 ; M 1 21 LYS+ HA 1 25 ASN HB* 1.0 1.0 -2.0 7.0 ; W/B' 1 27 TRP HA 1 30 ILE HD1* 1.0 1.0 -2.0 6.5 ; M 1 27 TRP HA 1 39 ASP- HB* 1.0 1.0 -2.0 6.0 ; M 1 28 ALA HA 1 39 ASP- HA 1.0 1.0 -2.0 6.0 ; 1 28 ALA HA 1 39 ASP- HB* 1.0 1.0 -2.0 6.0 ; M 1 28 ALA HA 1 42 ILE HD1* 1.0 1.0 -2.0 8.0 ; 1 29 GLU- HA 1 32 LYS+ HE* 1.0 1.0 -2.0 7.0 ; W/E 1 30 ILE HA 1 23 LEU HD2* 1.0 1.0 -2.0 6.5 ; M 1 30 ILE HA 1 19 ALA HB* 1.0 1.0 -2.0 6.5 ; M 1 30 ILE HA 1 33 LEU HD* 1.0 1.0 -2.0 8.9 ; M/D' 1 31 ALA HA 1 30 ILE HB 1.0 1.0 -2.0 5.0 ; M 1 31 ALA HA 1 42 ILE HD1* 1.0 1.0 -2.0 6.5 ; M 1 34 LEU HA 1 31 ALA HB* 1.0 1.0 -2.0 6.5 ; M 1 34 LEU HA 1 35 PRO HD* 1.0 1.0 -2.0 6.0 ; M 1 36 GLY HA* 1 38 THR HG2* 1.0 1.0 -2.0 8.5 ; W/A' 1 37 ARG+ HA 1 42 ILE HD1* 1.0 1.0 -2.0 7.5 ; 1 38 THR HA 1 42 ILE HD1* 1.0 1.0 -2.0 7.5 ; 1 39 ASP- HA 1 27 TRP HB1 1.0 1.0 -2.0 5.0 ; M 1 39 ASP- HA 1 27 TRP HB2 1.0 1.0 -2.0 5.0 ; M 1 39 ASP- HA 1 31 ALA HB* 1.0 1.0 -2.0 6.5 ; M 1 39 ASP- HA 1 42 ILE HG12 1.0 1.0 -2.0 5.0 ; W-1 1 39 ASP- HA 1 42 ILE HG2* 1.0 1.0 -2.0 7.5 ; W 1 39 ASP- HA 1 42 ILE HD1* 1.0 1.0 -2.0 4.5 ; M-2 1 42 ILE HA 1 16 LEU HD1* 1.0 1.0 -2.0 7.0 ; 1 42 ILE HA 1 16 LEU HD2* 1.0 1.0 -2.0 6.0 ; 1 42 ILE HA 1 41 ALA HB* 1.0 1.0 -2.0 6.0 ; 1 43 LYS+ HA 1 46 TRP HB2 1.0 1.0 -2.0 5.0 ; M 1 43 LYS+ HA 1 47 ASN HB1 1.0 1.0 -2.0 6.0 ; 1 43 LYS+ HA 1 47 ASN HB2 1.0 1.0 -2.0 6.0 ; 1 44 ASN HA 1 43 LYS+ HB1 1.0 1.0 -2.0 5.5 ; M +0.5 1 44 ASN HA 1 43 LYS+ HG* 1.0 1.0 -2.0 7.0 ; W 1 44 ASN HA 1 43 LYS+ HE* 1.0 1.0 -2.0 6.0 ; M/43E 1 45 HIS HA 1 48 SER HB* 1.0 1.0 -2.0 6.0 ; 1 46 TRP HA 1 43 LYS+ HG* 1.0 1.0 -2.0 7.0 ; W 1 46 TRP HA 1 50 MET HG* 1.0 1.0 -2.0 7.0 ; W/G' 1 49 THR HA 1 50 MET HB* 1.0 1.0 -2.0 6.0 ; M 1 49 THR HA 1 50 MET HG* 1.0 1.0 -2.0 7.0 ; W/G' ; Aromatic-Inter / S=4.0, M=5.0, W=6.0 1 8 TRP HD1 1 6 THR HG2* 1.0 1.0 -2.0 7.5 ; W 1 8 TRP HD1 1 7 SER HA 1.0 1.0 -2.0 5.0 ; S +1.0 1 8 TRP HD1 1 7 SER HB* 1.0 1.0 -2.0 6.0 ; M 1 8 TRP HD1 1 45 HIS HB2 1.0 1.0 -2.0 6.0 ; W 1 8 TRP HE3 1 12 GLU- HB* 1.0 1.0 -2.0 6.0 ; M/B' 1 8 TRP HE3 1 12 GLU- HG* 1.0 1.0 -2.0 7.0 ; W/G 1 8 TRP HE3 1 13 ASP- HA 1.0 1.0 -2.0 6.0 ; W 1 8 TRP HE3 1 16 LEU HD* 1.0 1.0 -2.0 8.9 ; M 1 8 TRP HE3 1 37 ARG+ HG* 1.0 1.0 -2.0 6.0 ; M/G' 1 8 TRP HZ3 1 12 GLU- HB* 1.0 1.0 -2.0 7,0 ; W/B' 1 8 TRP HZ3 1 13 ASP- HA 1.0 1.0 -2.0 6.0 ; W 1 8 TRP HZ3 1 16 LEU HG 1.0 1.0 -2.0 5.0 ; M 1 8 TRP HZ3 1 16 LEU HD* 1.0 1.0 -2.0 8.9 ; M 1 8 TRP HZ3 1 37 ARG+ HB* 1.0 1.0 -2.0 6.0 ; M/B 1 8 TRP HZ3 1 37 ARG+ HG* 1.0 1.0 -2.0 7.0 ; W/G M/G' 1 8 TRP HZ3 1 42 ILE HG12 1.0 1.0 -2.0 5.0 ; M 1 8 TRP HZ3 1 42 ILE HG2* 1.0 1.0 -2.0 6.5 ; M 1 8 TRP HZ3 1 42 ILE HD1* 1.0 1.0 -2.0 7.5 ; W 1 8 TRP HH2 1 16 LEU HB* 1.0 1.0 -2.0 6.0 ; M 1 8 TRP HH2 1 42 ILE HG11 1.0 1.0 -2.0 5.0 ; M 1 8 TRP HH2 1 37 ARG+ HB* 1.0 1.0 -2.0 6.0 ; M/B 1 8 TRP HH2 1 37 ARG+ HG* 1.0 1.0 -2.0 7.0 ; W/G M/G' 1 8 TRP HH2 1 42 ILE HA 1.0 1.0 -2.0 5.0 ; M 1 8 TRP HH2 1 42 ILE HG12 1.0 1.0 -2.0 5.0 ; M 1 8 TRP HH2 1 42 ILE HG2* 1.0 1.0 -2.0 6.5 ; M 1 8 TRP HH2 1 42 ILE HD1* 1.0 1.0 -2.0 7.5 ; W 1 8 TRP HZ2 1 37 ARG+ HD* 1.0 1.0 -2.0 6.0 ; M/D 1 8 TRP HZ2 1 16 LEU HD2* 1.0 1.0 -2.0 6.5 ; M 1 8 TRP HZ2 1 37 ARG+ HA 1.0 1.0 -2.0 6.0 ; W 1 8 TRP HZ2 1 37 ARG+ HB* 1.0 1.0 -2.0 7.0 ; M/B W/B' 1 8 TRP HZ2 1 37 ARG+ HG* 1.0 1.0 -2.0 6.0 ; M 1 8 TRP HZ2 1 42 ILE HA 1.0 1.0 -2.0 5.0 ; M 1 8 TRP HZ2 1 42 ILE HG12 1.0 1.0 -2.0 5.0 ; M 1 8 TRP HZ2 1 42 ILE HG2* 1.0 1.0 -2.0 6.5 ; M 1 8 TRP HZ2 1 42 ILE HD1* 1.0 1.0 -2.0 6.5 ; M 1 8 TRP HZ2 1 45 HIS HA 1.0 1.0 -2.0 7.0 ; W 1 8 TRP HZ2 1 45 HIS HB* 1.0 1.0 -2.0 6.0 ; M 1 17 TYR HD* 1 16 LEU HG 1.0 1.0 -2.0 9.5 ; M 1 17 TYR HD* 1 18 GLN HA 1.0 1.0 -2.0 9.5 ; M 1 17 TYR HD* 1 18 GLN HG* 1.0 1.0 -2.0 10.5 ; M 1 17 TYR HD* 1 21 LYS+ HD* 1.0 1.0 -2.0 10.5 ; M/D 1 17 TYR HD* 1 50 MET HB* 1.0 1.0 -2.0 10.5 ; M 1 17 TYR HD* 1 50 MET HG* 1.0 1.0 -2.0 10.5 ; M/G S/G' 1 17 TYR HE* 1 20 HIS HB* 1.0 1.0 -2.0 10.5 ; M 1 17 TYR HE* 1 50 MET HA 1.0 1.0 -2.0 10.0 ; M +0.5 1 17 TYR HE* 1 51 ARG+ HA 1.0 1.0 -2.0 9.5 ; M 1 17 TYR HE* 1 50 MET HG* 1.0 1.0 -2.0 10.5 ; M 1 20 HIS HE1 1 46 TRP HZ2 1.0 1.0 -2.0 5.0 ; M 1 20 HIS HE1 1 24 GLY HA* 1.0 1.0 -2.0 7.0 ; W/A 1 20 HIS HD2 1 46 TRP HB1 1.0 1.0 -2.0 6.0 ; W 1 20 HIS HD2 1 46 TRP HD1 1.0 1.0 -2.0 6.0 ; W 1 20 HIS HD2 1 46 TRP HZ2 1.0 1.0 -2.0 6.0 ; W 1 20 HIS HD2 1 16 LEU HG 1.0 1.0 -2.0 6.0 ; W 1 20 HIS HD2 1 16 LEU HD1* 1.0 1.0 -2.0 6.5 ; M 1 20 HIS HD2 1 19 ALA HB* 1.0 1.0 -2.0 6.5 ; M 1 20 HIS HD2 1 25 ASN HA 1.0 1.0 -2.0 4.0 ; S 1 20 HIS HD2 1 27 TRP HE3 1.0 1.0 -2.0 5.5 ; M +0.5 1 20 HIS HD2 1 27 TRP HZ3 1.0 1.0 -2.0 4.0 ; S 1 20 HIS HD2 1 27 TRP HZ2 1.0 1.0 -2.0 5.0 ; M 1 20 HIS HD2 1 30 ILE HG2* 1.0 1.0 -2.0 6.5 ; M 1 20 HIS HD2 1 30 ILE HD1* 1.0 1.0 -2.0 6.5 ; M 1 27 TRP HD1 1 25 ASN HA 1.0 1.0 -2.0 5.0 ; M 1 27 TRP HD1 1 39 ASP- HA 1.0 1.0 -2.0 6.0 ; W 1 27 TRP HD1 1 39 ASP- HB* 1.0 1.0 -2.0 6.0 ; M +1.0 1 27 TRP HD1 1 43 LYS+ HB* 1.0 1.0 -2.0 6.0 ; M 1 27 TRP HD1 1 43 LYS+ HG* 1.0 1.0 -2.0 6.0 ; M/G +1.0 1 27 TRP HD1 1 43 LYS+ HD* 1.0 1.0 -2.0 6.0 ; M/D S/D' +1.0 1 27 TRP HE3 1 19 ALA HB* 1.0 1.0 -2.0 6.5 ; M 1 27 TRP HE3 1 30 ILE HB 1.0 1.0 -2.0 4.0 ; S 1 27 TRP HE3 1 30 ILE HG2* 1.0 1.0 -2.0 7.5 ; W +1.5 1 27 TRP HE3 1 42 ILE HG2* 1.0 1.0 -2.0 6.5 ; M +1.5 1 46 TRP HZ3 1 16 LEU HG 1.0 1.0 -2.0 4.0 ; S 1 27 TRP HZ3 1 30 ILE HG2* 1.0 1.0 -2.0 7.5 ; W +1.5 1 27 TRP HZ3 1 30 ILE HD1* 1.0 1.0 -2.0 6.5 ; M +1.5 1 27 TRP HH2 1 43 LYS+ HA 1.0 1.0 -2.0 5.0 ; M 1 27 TRP HH2 1 25 ASN HA 1.0 1.0 -2.0 6.0 ; W 1 27 TRP HZ2 1 46 TRP HD1 1.0 1.0 -2.0 5.0 ; M 1 27 TRP HZ2 1 25 ASN HB* 1.0 1.0 -2.0 6.0 ; M/B 1 27 TRP HZ2 1 43 LYS+ HA 1.0 1.0 -2.0 5.0 ; M 1 27 TRP HZ2 1 42 ILE HD1* 1.0 1.0 -2.0 7.5 ; W +1.5 1 27 TRP HZ2 1 43 LYS+ HG* 1.0 1.0 -2.0 6.0 ; M/G +1.0 1 27 TRP HZ2 1 43 LYS+ HD* 1.0 1.0 -2.0 7.0 ; W/D' +1.0 1 45 HIS HE1 1 16 LEU HD2* 1.0 1.0 -2.0 6.5 ; M 1 45 HIS HE1 1 8 TRP HA 1.0 1.0 -2.0 6.0 ; M +1.0 1 45 HIS HE1 1 8 TRP HB2 1.0 1.0 -2.0 5.0 ; S +1.0 1 45 HIS HE1 1 8 TRP HB1 1.0 1.0 -2.0 6.0 ; M +1.0 1 45 HIS HE1 1 8 TRP HD1 1.0 1.0 -2.0 5.0 ; M 1 45 HIS HE1 1 8 TRP HE3 1.0 1.0 -2.0 5.5 ; M +0.5 1 45 HIS HE1 1 49 THR HB 1.0 1.0 -2.0 5.0 ; M 1 45 HIS HE1 1 49 THR HG2* 1.0 1.0 -2.0 5.5 ; S +1.5 1 45 HIS HE1 1 50 MET HG* 1.0 1.0 -2.0 7.0 ; W/G' +1.0 1 45 HIS HD2 1 46 TRP HZ3 1.0 1.0 -2.0 6.5 ; W +0.5 1 45 HIS HD2 1 16 LEU HG 1.0 1.0 -2.0 5.0 ; M 1 45 HIS HD2 1 16 LEU HD2* 1.0 1.0 -2.0 5.5 ; S 1 45 HIS HD2 1 8 TRP HE3 1.0 1.0 -2.0 5.0 ; M 1 45 HIS HD2 1 8 TRP HZ3 1.0 1.0 -2.0 5.0 ; M 1 45 HIS HD2 1 8 TRP HH2 1.0 1.0 -2.0 6.0 ; W 1 45 HIS HD2 1 8 TRP HZ2 1.0 1.0 -2.0 6.0 ; W 1 45 HIS HD2 1 49 THR HG2* 1.0 1.0 -2.0 6.5 ; M +1.5 1 45 HIS HD2 1 50 MET HG* 1.0 1.0 -2.0 6.0 ; M/G' +1.0 1 46 TRP HD1 1 20 HIS HB2 1.0 1.0 -2.0 8.0 ; W +2.0 1 46 TRP HD1 1 43 LYS+ HA 1.0 1.0 -2.0 5.0 ; M 1 46 TRP HD1 1 47 ASN HA 1.0 1.0 -2.0 5.0 ; S +1.0 1 46 TRP HD1 1 50 MET HG* 1.0 1.0 -2.0 7.0 ; M/G W/G' +1.0 1 46 TRP HE3 1 16 LEU HD1* 1.0 1.0 -2.0 7.5 ; W 1 46 TRP HE3 1 20 HIS HB2 1.0 1.0 -2.0 7.0 ; W +1.0 1 46 TRP HZ3 1 16 LEU HD1* 1.0 1.0 -2.0 6.5 ; M 1 46 TRP HZ3 1 16 LEU HD2* 1.0 1.0 -2.0 6.5 ; M 1 46 TRP HZ3 1 20 HIS HB1 1.0 1.0 -2.0 6.0 ; W 1 46 TRP HZ2 1 16 LEU HG 1.0 1.0 -2.0 6.0 ; W 1 46 TRP HZ2 1 17 TYR HA 1.0 1.0 -2.0 5.0 ; M 1 46 TRP HZ2 1 17 TYR HB1 1.0 1.0 -2.0 6.0 ; W 1 46 TRP HZ2 1 17 TYR HB2 1.0 1.0 -2.0 6.5 ; W +0.5 1 46 TRP HZ2 1 20 HIS HB1 1.0 1.0 -2.0 5.0 ; M 1 46 TRP HZ2 1 20 HIS HB2 1.0 1.0 -2.0 5.0 ; M 1 46 TRP HZ2 1 50 MET HB* 1.0 1.0 -2.0 7.0 ; W +1.0 1 46 TRP HZ2 1 50 MET HG* 1.0 1.0 -2.0 6.0 ; M +1.0 ; Inter side chains / S=4.0, M=5.0, W=6.0 1 9 THR HB 1 11 GLU- HB* 1.0 1.0 -2.0 6.0 ; M/B 1 9 THR HB 1 12 GLU- HB* 1.0 1.0 -2.0 6.0 ; 1 9 THR HB 1 12 GLU- HG* 1.0 1.0 -2.0 7.0 ; W/12G' 1 9 THR HG2* 1 11 GLU- HB* 1.0 1.0 -2.0 8.5 ; W/11B 1 12 GLU- HB* 1 13 ASP- HB2 1.0 1.0 -2.0 7.0 ; W/12B 1 12 GLU- HB* 1 37 ARG+ HG* 1.0 1.0 -2.0 8.0 ; W/37G' 1 14 ARG+ HG* 1 15 ILE HD1* 1.0 1.0 -2.0 8.5 ; W/14G 1 15 ILE HB 1 34 LEU HD* 1.0 1.0 -2.0 8.9 ; M/34D 1 16 LEU HG 1 46 TRP HB2 1.0 1.0 -2.0 6.0 ; w 1 16 LEU HD1* 1 20 HIS HB1 1.0 1.0 -2.0 7.5 ; W 1 16 LEU HD1* 1 30 ILE HG11 1.0 1.0 -2.0 7.5 ; W 1 16 LEU HD1* 1 30 ILE HG2* 1.0 1.0 -2.0 9.0 ; W 1 16 LEU HD1* 1 46 TRP HB1 1.0 1.0 -2.0 8.0 ; 1 16 LEU HD1* 1 46 TRP HB2 1.0 1.0 -2.0 9.0 ; 1 16 LEU HD2* 1 42 ILE HG12 1.0 1.0 -2.0 6.5 ; M 1 16 LEU HD2* 1 43 LYS+ HG* 1.0 1.0 -2.0 8.5 ; M +1.0 1 16 LEU HD2* 1 46 TRP HA 1.0 1.0 -2.0 7.5 ; W 1 16 LEU HD2* 1 46 TRP HB1 1.0 1.0 -2.0 6.5 ; M 1 16 LEU HD2* 1 46 TRP HB2 1.0 1.0 -2.0 7.5 ; W 1 16 LEU HD2* 1 50 MET HG* 1.0 1.0 -2.0 7.5 ; M/G' 1 18 GLN HB1 1 21 LYS+ HG* 1.0 1.0 -2.0 7.0 ; W/21G 1 18 GLN HB1 1 22 ARG+ HB* 1.0 1.0 -2.0 7.0 ; W/22B 1 19 ALA HB* 1 30 ILE HG11 1.0 1.0 -2.0 6.5 ; M 1 19 ALA HB* 1 30 ILE HG2* 1.0 1.0 -2.0 7.0 ; S 1 19 ALA HB* 1 33 LEU HD* 1.0 1.0 -2.0 10.4 ; M/33D 1 22 ARG+ HB* 1 33 LEU HD* 1.0 1.0 -2.0 9.9 ; M/33D' 1 23 LEU HB2 1 26 ARG+ HD* 1.0 1.0 -2.0 6.0 ; M/26D 1 23 LEU HB2 1 30 ILE HG11 1.0 1.0 -2.0 4.0 ; S 1 23 LEU HD1* 1 26 ARG+ HB1 1.0 1.0 -2.0 6.5 ; M 1 23 LEU HD1* 1 26 ARG+ HD* 1.0 1.0 -2.0 7.5 ; M/26D 1 23 LEU HD1* 1 29 GLU- HB* 1.0 1.0 -2.0 7.5 ; M/29B 1 23 LEU HD2* 1 26 ARG+ HB1 1.0 1.0 -2.0 7.5 ; W 1 23 LEU HD2* 1 26 ARG+ HD* 1.0 1.0 -2.0 8.5 ; 1 25 ASN HB2 1 30 ILE HD1* 1.0 1.0 -2.0 7.0 ; 1 26 ARG+ HD* 1 28 ALA HB* 1.0 1.0 -2.0 8.5 ; W/26D 1 27 TRP HB2 1 42 ILE HB 1.0 1.0 -2.0 5.0 ; M 1 27 TRP HB1 1 39 ASP- HB* 1.0 1.0 -2.0 5.0 ; S 1 27 TRP HB1 1 42 ILE HB 1.0 1.0 -2.0 6.0 ; W 1 27 TRP HB2 1 39 ASP- HB* 1.0 1.0 -2.0 6.0 ; M 1 27 TRP HB2 1 42 ILE HD1* 1.0 1.0 -2.0 6.0 ; 1 29 GLU- HB* 1 30 ILE HD1* 1.0 1.0 -2.0 8.5 ; 1 30 ILE HB 1 32 LYS+ HB* 1.0 1.0 -2.0 7.0 ; W 1 30 ILE HB 1 42 ILE HD1* 1.0 1.0 -2.0 6.5 ; M 1 30 ILE HG2* 1 33 LEU HG 1.0 1.0 -2.0 7.5 ; 1 30 ILE HG2* 1 42 ILE HG2* 1.0 1.0 -2.0 7.0 ; S 1 30 ILE HD1* 1 42 ILE HG12 1.0 1.0 -2.0 10.0 ; 1 30 ILE HD1* 1 42 ILE HD1* 1.0 1.0 -2.0 9.0 ; 1 31 ALA HB* 1 33 LEU HB* 1.0 1.0 -2.0 9.0 ; W +0.5 1 31 ALA HB* 1 39 ASP- HB* 1.0 1.0 -2.0 8.5 ; 1 31 ALA HB* 1 38 THR HG2* 1.0 1.0 -2.0 8.0 ; M 1 31 ALA HB* 1 42 ILE HD1* 1.0 1.0 -2.0 8.0 ; M 1 32 LYS+ HB* 1 33 LEU HB* 1.0 1.0 -2.0 8.0 ; W 1 32 LYS+ HE* 1 33 LEU HD* 1.0 1.0 -2.0 10.0 ; 1 33 LEU HD* 1 34 LEU HD1* 1.0 1.0 -2.0 10.4 ; M/33D,34D' 1 34 LEU HB1 1 37 ARG+ HB* 1.0 1.0 -2.0 6.5 ; M/34HB* 1 34 LEU HB2 1 37 ARG+ HB* 1.0 1.0 -2.0 6.5 ; M/34HB* 1 34 LEU HB1 1 42 ILE HD1* 1.0 1.0 -2.0 7.5 ; W 1 34 LEU HD1* 1 35 PRO HD* 1.0 1.0 -2.0 8.5 ; 1 34 LEU HD2* 1 35 PRO HD* 1.0 1.0 -2.0 8.5 ; 1 34 LEU HD1* 1 37 ARG+ HB* 1.0 1.0 -2.0 7.5 ; W/B' 1 34 LEU HD2* 1 37 ARG+ HB* 1.0 1.0 -2.0 7.5 ; W/B' 1 34 LEU HD1* 1 42 ILE HD1* 1.0 1.0 -2.0 8.0 ; M/34D' 1 37 ARG+ HB* 1 42 ILE HG12 1.0 1.0 -2.0 6.0 ; W/37B -1.0 1 37 ARG+ HB* 1 42 ILE HD1* 1.0 1.0 -2.0 7.0 ; M/37B' -0.5 1 37 ARG+ HG* 1 42 ILE HG12 1.0 1.0 -2.0 7.0 ; W/37G' 1 40 ASN HB* 1 43 LYS+ HB1 1.0 1.0 -2.0 7.0 ; W/40B 1 41 ALA HB* 1 42 ILE HG11 1.0 1.0 -2.0 7.5 ; 1 41 ALA HB* 1 45 HIS HB* 1.0 1.0 -2.0 8.5 ; W/45B' 1 42 ILE HB* 1 44 ASN HB* 1.0 1.0 -2.0 7.0 ; 1 42 ILE HG12 1 43 LYS+ HD* 1.0 1.0 -2.0 7.0 ; W/43D' 1 42 ILE HG12 1 45 HIS HB1 1.0 1.0 -2.0 5.5 ; W 1 43 LYS+ HG* 1 47 ASN HB2 1.0 1.0 -2.0 7.0 ; W 1 13 ASP- HA 1 50 MET HE* 1.0 1.0 -2.0 6.0 ; M 1 17 TYR HD* 1 50 MET HE* 1.0 1.0 -2.0 7.5 ; S 1 17 TYR HE* 1 50 MET HE* 1.0 1.0 -2.0 8.5 ; M 1 46 TRP HZ3 1 50 MET HE* 1.0 1.0 -2.0 6.0 ; M
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