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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480457 |
1f8h   |
cing | 1-original | 3 | XPLOR/CNS | distance | hydrogen bond | simple |
! Added hydrogen bonds based on helical conformations ! * means newly added ! ** means edited !! !! START !! !! helix A !! !! * K14 HN assign (resid 14 and name N )(resid 10 and name O ) 3.3 0.9 0.2 assign (resid 14 and name HN )(resid 10 and name O ) 2.4 0.9 0.4 !! !! * A15 HN assign (resid 15 and name N )(resid 11 and name O ) 3.3 0.9 0.2 assign (resid 15 and name HN )(resid 11 and name O ) 2.4 0.9 0.4 !! !! * K16 HN assign (resid 16 and name N )(resid 12 and name O ) 3.3 0.9 0.2 assign (resid 16 and name HN )(resid 12 and name O ) 2.4 0.9 0.4 !! !! Y17 HN -- FAST assign (resid 17 and name N )(resid 13 and name O ) 3.3 0.9 0.2 assign (resid 17 and name HN )(resid 13 and name O ) 2.4 0.9 0.4 !! !! * D18 HN assign (resid 18 and name N )(resid 14 and name O ) 3.3 0.9 0.2 assign (resid 18 and name HN )(resid 14 and name O ) 2.4 0.9 0.4 !! !! * A19 -- leave out for now ! assign (resid 19 and name N )(resid 15 and name O ) 3.3 0.9 0.2 ! assign (resid 19 and name HN )(resid 15 and name O ) 2.4 0.9 0.4 ! !! I20 HN -- FAST assign (resid 20 and name N )(resid 16 and name O ) 3.3 0.9 0.2 assign (resid 20 and name HN )(resid 16 and name O ) 2.4 0.9 0.4 !! !! F21 HN -- MEDIUM assign (resid 21 and name N )(resid 17 and name O ) 3.3 0.9 0.2 assign (resid 21 and name HN )(resid 17 and name O ) 2.4 0.9 0.4 !! !! D22 HN -- MEDIUM assign (resid 22 and name N )(resid 18 and name O ) 3.3 0.9 0.2 assign (resid 22 and name HN )(resid 18 and name O ) 2.4 0.9 0.4 !! !! S23 HN -- VERY FAST !! * could be to 19:O or 20:O !! assign (resid 23 and name N )(resid 20 and name O ) 3.3 0.9 0.2 !! assign (resid 23 and name HN )(resid 20 and name O ) 2.4 0.9 0.4 !! !! L24 HN -- SLOW (bidentate wait for second run) !! * target ? !! assign (resid 24 and name N )(resid 21 and name O ) 3.3 0.9 0.2 !! assign (resid 24 and name HN )(resid 21 and name O ) 2.4 0.9 0.4 !! !! beta-sheet !! F30 HN -- VERY FAST !! L31 HN -- MEDIUM assign (resid 31 and name N )(resid 65 and name O ) 3.3 0.9 0.2 assign (resid 31 and name HN )(resid 65 and name O ) 2.4 0.9 0.4 !! !! helix B !! K35 HN assign (resid 35 and name N )(resid 32 and name O ) 3.3 0.9 0.2 assign (resid 35 and name HN )(resid 32 and name O ) 2.4 0.9 0.4 !! !! V36 HN -- VERY FAST !! * added assign (resid 36 and name N )(resid 32 and name O ) 3.3 0.9 0.2 assign (resid 36 and name HN )(resid 32 and name O ) 2.4 0.9 0.4 !! !! K37 HN -- VERY FAST !! * added assign (resid 37 and name N )(resid 33 and name O ) 3.3 0.9 0.2 assign (resid 37 and name HN )(resid 33 and name O ) 2.4 0.9 0.4 !! !! * V39 HN assign (resid 39 and name N )(resid 35 and name O ) 3.3 0.9 0.2 assign (resid 39 and name HN )(resid 35 and name O ) 2.4 0.9 0.4 !! !! * L40 HN assign (resid 40 and name N )(resid 36 and name O ) 3.3 0.9 0.2 assign (resid 40 and name HN )(resid 36 and name O ) 2.4 0.9 0.4 !! !! * L41 HN assign (resid 41 and name N )(resid 37 and name O ) 3.3 0.9 0.2 assign (resid 41 and name HN )(resid 37 and name O ) 2.4 0.9 0.4 !! !! * N42 HN !! * unclear !! assign (resid 42 and name N )(resid 38 and name O ) 3.3 0.9 0.2 !! assign (resid 42 and name HN )(resid 38 and name O ) 2.4 0.9 0.4 !! !! * S43 HN + helix cap residue ? !! assign (resid 43 and name OG )(resid 40 and name O ) 3.3 0.9 0.2 !! assign (resid 43 and name HG )(resid 40 and name O ) 2.4 0.9 0.4 !! assign (resid 43 and name N )(resid 40 and name O ) 3.3 0.9 0.2 !! assign (resid 43 and name HN )(resid 40 and name O ) 2.4 0.9 0.4 !! assign (resid 43 and name OG )(resid 45 and name O ) 2.4 0.9 0.2 !! !! !! * K44 HN !! * unclear !! assign (resid 44 and name N )(resid 41 and name O ) 3.3 0.9 0.2 !! assign (resid 44 and name HN )(resid 41 and name O ) 2.4 0.9 0.4 !! !! helix C !! !! * I49 HN assign (resid 49 and name N )(resid 46 and name O ) 3.3 0.9 0.2 assign (resid 49 and name HN )(resid 46 and name O ) 2.4 0.9 0.4 !! !! * L50 HN assign (resid 50 and name N )(resid 46 and name O ) 3.3 0.9 0.2 assign (resid 50 and name HN )(resid 46 and name O ) 2.4 0.9 0.4 !! !! !! * G51 HN assign (resid 51 and name N )(resid 47 and name O ) 3.3 0.9 0.2 assign (resid 51 and name HN )(resid 47 and name O ) 2.4 0.9 0.4 !! !! * R52 HN assign (resid 52 and name N )(resid 48 and name O ) 3.3 0.9 0.2 assign (resid 52 and name HN )(resid 48 and name O ) 2.4 0.9 0.4 !! !! * V53 HN assign (resid 53 and name N )(resid 49 and name O ) 3.3 0.9 0.2 assign (resid 53 and name HN )(resid 49 and name O ) 2.4 0.9 0.4 !! !! * W54 HN assign (resid 54 and name N )(resid 50 and name O ) 3.3 0.9 0.2 assign (resid 54 and name HN )(resid 50 and name O ) 2.4 0.9 0.4 !! !! !! E55 HN -- MEDIUM !! assign (resid 55 and name N )(resid 51 and name O ) 3.3 0.9 0.2 !! assign (resid 55 and name HN )(resid 51 and name O ) 2.4 0.9 0.4 !! !! L56 HN -- SLOW assign (resid 56 and name N )(resid 52 and name O ) 3.3 0.9 0.2 assign (resid 56 and name HN )(resid 52 and name O ) 2.4 0.9 0.4 !! !! S57 HN -- SLOW (bidentate) -- wait for second run !! or S57:HG or S57:HG E69:O !! assign (resid 57 and name N )(resid 53 and name O ) 3.3 0.9 0.2 !! assign (resid 57 and name HN )(resid 53 and name O ) 2.4 0.9 0.4 !! !! S57 HN -- SLOW !! assign (resid 57 and name N )(resid 54 and name O ) 3.3 0.9 0.2 !! assign (resid 57 and name HN )(resid 54 and name O ) 2.4 0.9 0.4 !! !! D58 HN -- SLOW -- EF-hand wait for second run assign (resid 58 and name N )(resid 54 and name O ) 3.3 0.9 0.2 assign (resid 58 and name HN )(resid 54 and name O ) 2.4 0.9 0.4 !! !! I59 HN -- SLOW assign (resid 59 and name N )(resid 57 and name O ) 3.3 0.9 0.2 assign (resid 59 and name HN )(resid 57 and name O ) 2.4 0.9 0.4 !! !! assign (resid 59 and name N )(resid 69 and name OE1 ) 3.3 0.9 0.2 !! assign (resid 59 and name HN )(resid 69 and name OE1 ) 2.4 0.9 0.4 !! !! D60 HN VERY FAST !! -- long H-bond !! assign (resid 60 and name N )(resid 69 and name OE1 ) 3.3 0.9 0.2 !! assign (resid 60 and name HN )(resid 69 and name OE1 ) 2.4 0.9 0.4 !! !! H61 HN MEDIUM - bifurcated -- long bonds !! assign (resid 61 and name N )(resid 58 and name O ) 3.3 0.9 0.2 !! assign (resid 61 and name HN )(resid 58 and name O ) 2.4 0.9 0.4 !! + !! assign (resid 61 and name N )(resid 58 and name OD1 ) 3.3 0.9 0.2 !! assign (resid 61 and name HN )(resid 58 and name OD1 ) 2.4 0.9 0.4 !! these bonds are long thus leaving it out for now !! !! D62 HN MEDIUM !! in EF-hands !! assign (resid 62 and name N )(resid 58 and name OD1 ) 3.3 0.9 0.2 !! assign (resid 62 and name HN )(resid 58 and name OD1 ) 2.4 0.9 0.4 !! !! assign (resid 62 and name N )(resid 60 and name OD2 ) 3.3 0.9 0.2 !! assign (resid 62 and name HN )(resid 60 and name OD2 ) 2.4 0.9 0.4 !! !! G63 HN FAST -- in EF-hand : !! in EF-hands G63:HN to Asp-58 O side chain + H2O !! assign (resid 63 and name N )(resid 58 and name OD2 ) 3.3 0.9 0.2 !! assign (resid 63 and name HN )(resid 58 and name OD2 ) 2.4 0.9 0.4 !! !! M64 HN SLOW !! !! assign (resid 64 and name N )(resid 62 and name OD2 ) 3.3 0.9 0.2 !! assign (resid 64 and name HN )(resid 62 and name OD2 ) 2.4 0.9 0.4 !! !! L65 HN SLOW assign (resid 65 and name N )(resid 31 and name O ) 3.3 0.9 0.2 assign (resid 65 and name HN )(resid 31 and name O ) 2.4 0.9 0.4 !! !! D66 HN SLOW !! ! assign (resid 66 and name N )(resid 69 and name OE2 ) 3.3 0.9 0.2 ! assign (resid 66 and name HN )(resid 69 and name OE2 ) 2.4 0.9 0.4 !! !! R67 HN VERY FAST !! bonds to conserved H2O !! D68 HN VERY FAST !! no bonds !! !! E69 HN SLOW !! to side chain of D66 !! assign (resid 69 and name N )(resid 66 and name OD1 ) 3.3 0.9 0.2 !! assign (resid 69 and name HN )(resid 66 and name OD1 ) 2.4 0.9 0.4 !! !! helix D !! !! F70 HN SLOW assign (resid 70 and name N )(resid 66 and name O ) 3.3 0.9 0.2 assign (resid 70 and name HN )(resid 66 and name O ) 2.4 0.9 0.4 !! !! A71 HN SLOW assign (resid 71 and name N )(resid 67 and name O ) 3.3 0.9 0.2 assign (resid 71 and name HN )(resid 67 and name O ) 2.4 0.9 0.4 !! !! V72 HN SLOW assign (resid 72 and name N )(resid 68 and name O ) 3.3 0.9 0.2 assign (resid 72 and name HN )(resid 68 and name O ) 2.4 0.9 0.4 !! !! A73 HN SLOW assign (resid 73 and name N )(resid 69 and name O ) 3.3 0.9 0.2 assign (resid 73 and name HN )(resid 69 and name O ) 2.4 0.9 0.4 !! !! M74 HN SLOW assign (resid 74 and name N )(resid 70 and name O ) 3.3 0.9 0.2 assign (resid 74 and name HN )(resid 70 and name O ) 2.4 0.9 0.4 !! !! F75 HN SLOW assign (resid 75 and name N )(resid 71 and name O ) 3.3 0.9 0.2 assign (resid 75 and name HN )(resid 71 and name O ) 2.4 0.9 0.4 !! !! L76 HN SLOW assign (resid 76 and name N )(resid 72 and name O ) 3.3 0.9 0.2 assign (resid 76 and name HN )(resid 72 and name O ) 2.4 0.9 0.4 !! !! V77 HN SLOW assign (resid 77 and name N )(resid 73 and name O ) 3.3 0.9 0.2 assign (resid 77 and name HN )(resid 73 and name O ) 2.4 0.9 0.4 !! !! Y78 HN SLOW assign (resid 78 and name N )(resid 74 and name O ) 3.3 0.9 0.2 assign (resid 78 and name HN )(resid 74 and name O ) 2.4 0.9 0.4 !! !! C79 HN SLOW assign (resid 79 and name N )(resid 75 and name O ) 3.3 0.9 0.2 assign (resid 79 and name HN )(resid 75 and name O ) 2.4 0.9 0.2 !! !! * A80 HN -- removed when 7/45 violated !! assign (resid 80 and name N )(resid 76 and name O ) 3.3 0.9 0.2 !! assign (resid 80 and name HN )(resid 76 and name O ) 2.4 0.9 0.2 !! !! * L81 HN -- removed when 7/25 violated !! assign (resid 81 and name N )(resid 77 and name O ) 3.3 0.9 0.2 !! assign (resid 81 and name HN )(resid 77 and name O ) 2.4 0.9 0.2 !! !! * E82 HN assign (resid 82 and name N )(resid 78 and name O ) 3.3 0.9 0.2 assign (resid 82 and name HN )(resid 78 and name O ) 2.4 0.9 0.2 !! !! * K83:HN or E84:HN to C79:O !!
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