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Merge pull request #839 from haddocking/z-plan-restraints
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z-surface restraints scripts
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@VGPReys
VGPReys authored Sep 27, 2024
2 parents 6977bf2 + 135eb17 commit 28847ad
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Showing 18 changed files with 3,795 additions and 18 deletions.
73 changes: 73 additions & 0 deletions examples/docking-protein-surface/data/01_beads.pdb
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ATOM 1 SHA SHA S 1 -50.000 -50.000 -7.593 1.00 1.00 H
ATOM 2 SHA SHA S 2 -50.000 -30.000 -7.593 1.00 1.00 H
ATOM 3 SHA SHA S 3 -50.000 -10.000 -7.593 1.00 1.00 H
ATOM 4 SHA SHA S 4 -50.000 10.000 -7.593 1.00 1.00 H
ATOM 5 SHA SHA S 5 -50.000 30.000 -7.593 1.00 1.00 H
ATOM 6 SHA SHA S 6 -50.000 50.000 -7.593 1.00 1.00 H
ATOM 7 SHA SHA S 7 -30.000 -50.000 -7.593 1.00 1.00 H
ATOM 8 SHA SHA S 8 -30.000 -30.000 -7.593 1.00 1.00 H
ATOM 9 SHA SHA S 9 -30.000 -10.000 -7.593 1.00 1.00 H
ATOM 10 SHA SHA S 10 -30.000 10.000 -7.593 1.00 1.00 H
ATOM 11 SHA SHA S 11 -30.000 30.000 -7.593 1.00 1.00 H
ATOM 12 SHA SHA S 12 -30.000 50.000 -7.593 1.00 1.00 H
ATOM 13 SHA SHA S 13 -10.000 -50.000 -7.593 1.00 1.00 H
ATOM 14 SHA SHA S 14 -10.000 -30.000 -7.593 1.00 1.00 H
ATOM 15 SHA SHA S 15 -10.000 -10.000 -7.593 1.00 1.00 H
ATOM 16 SHA SHA S 16 -10.000 10.000 -7.593 1.00 1.00 H
ATOM 17 SHA SHA S 17 -10.000 30.000 -7.593 1.00 1.00 H
ATOM 18 SHA SHA S 18 -10.000 50.000 -7.593 1.00 1.00 H
ATOM 19 SHA SHA S 19 10.000 -50.000 -7.593 1.00 1.00 H
ATOM 20 SHA SHA S 20 10.000 -30.000 -7.593 1.00 1.00 H
ATOM 21 SHA SHA S 21 10.000 -10.000 -7.593 1.00 1.00 H
ATOM 22 SHA SHA S 22 10.000 10.000 -7.593 1.00 1.00 H
ATOM 23 SHA SHA S 23 10.000 30.000 -7.593 1.00 1.00 H
ATOM 24 SHA SHA S 24 10.000 50.000 -7.593 1.00 1.00 H
ATOM 25 SHA SHA S 25 30.000 -50.000 -7.593 1.00 1.00 H
ATOM 26 SHA SHA S 26 30.000 -30.000 -7.593 1.00 1.00 H
ATOM 27 SHA SHA S 27 30.000 -10.000 -7.593 1.00 1.00 H
ATOM 28 SHA SHA S 28 30.000 10.000 -7.593 1.00 1.00 H
ATOM 29 SHA SHA S 29 30.000 30.000 -7.593 1.00 1.00 H
ATOM 30 SHA SHA S 30 30.000 50.000 -7.593 1.00 1.00 H
ATOM 31 SHA SHA S 31 50.000 -50.000 -7.593 1.00 1.00 H
ATOM 32 SHA SHA S 32 50.000 -30.000 -7.593 1.00 1.00 H
ATOM 33 SHA SHA S 33 50.000 -10.000 -7.593 1.00 1.00 H
ATOM 34 SHA SHA S 34 50.000 10.000 -7.593 1.00 1.00 H
ATOM 35 SHA SHA S 35 50.000 30.000 -7.593 1.00 1.00 H
ATOM 36 SHA SHA S 36 50.000 50.000 -7.593 1.00 1.00 H
ATOM 37 SHA SHA S 37 -50.000 -50.000 7.593 1.00 1.00 H
ATOM 38 SHA SHA S 38 -50.000 -30.000 7.593 1.00 1.00 H
ATOM 39 SHA SHA S 39 -50.000 -10.000 7.593 1.00 1.00 H
ATOM 40 SHA SHA S 40 -50.000 10.000 7.593 1.00 1.00 H
ATOM 41 SHA SHA S 41 -50.000 30.000 7.593 1.00 1.00 H
ATOM 42 SHA SHA S 42 -50.000 50.000 7.593 1.00 1.00 H
ATOM 43 SHA SHA S 43 -30.000 -50.000 7.593 1.00 1.00 H
ATOM 44 SHA SHA S 44 -30.000 -30.000 7.593 1.00 1.00 H
ATOM 45 SHA SHA S 45 -30.000 -10.000 7.593 1.00 1.00 H
ATOM 46 SHA SHA S 46 -30.000 10.000 7.593 1.00 1.00 H
ATOM 47 SHA SHA S 47 -30.000 30.000 7.593 1.00 1.00 H
ATOM 48 SHA SHA S 48 -30.000 50.000 7.593 1.00 1.00 H
ATOM 49 SHA SHA S 49 -10.000 -50.000 7.593 1.00 1.00 H
ATOM 50 SHA SHA S 50 -10.000 -30.000 7.593 1.00 1.00 H
ATOM 51 SHA SHA S 51 -10.000 -10.000 7.593 1.00 1.00 H
ATOM 52 SHA SHA S 52 -10.000 10.000 7.593 1.00 1.00 H
ATOM 53 SHA SHA S 53 -10.000 30.000 7.593 1.00 1.00 H
ATOM 54 SHA SHA S 54 -10.000 50.000 7.593 1.00 1.00 H
ATOM 55 SHA SHA S 55 10.000 -50.000 7.593 1.00 1.00 H
ATOM 56 SHA SHA S 56 10.000 -30.000 7.593 1.00 1.00 H
ATOM 57 SHA SHA S 57 10.000 -10.000 7.593 1.00 1.00 H
ATOM 58 SHA SHA S 58 10.000 10.000 7.593 1.00 1.00 H
ATOM 59 SHA SHA S 59 10.000 30.000 7.593 1.00 1.00 H
ATOM 60 SHA SHA S 60 10.000 50.000 7.593 1.00 1.00 H
ATOM 61 SHA SHA S 61 30.000 -50.000 7.593 1.00 1.00 H
ATOM 62 SHA SHA S 62 30.000 -30.000 7.593 1.00 1.00 H
ATOM 63 SHA SHA S 63 30.000 -10.000 7.593 1.00 1.00 H
ATOM 64 SHA SHA S 64 30.000 10.000 7.593 1.00 1.00 H
ATOM 65 SHA SHA S 65 30.000 30.000 7.593 1.00 1.00 H
ATOM 66 SHA SHA S 66 30.000 50.000 7.593 1.00 1.00 H
ATOM 67 SHA SHA S 67 50.000 -50.000 7.593 1.00 1.00 H
ATOM 68 SHA SHA S 68 50.000 -30.000 7.593 1.00 1.00 H
ATOM 69 SHA SHA S 69 50.000 -10.000 7.593 1.00 1.00 H
ATOM 70 SHA SHA S 70 50.000 10.000 7.593 1.00 1.00 H
ATOM 71 SHA SHA S 71 50.000 30.000 7.593 1.00 1.00 H
ATOM 72 SHA SHA S 72 50.000 50.000 7.593 1.00 1.00 H
END
11 changes: 11 additions & 0 deletions examples/docking-protein-surface/data/01_z.tbl
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assign ( resid 19 and segid A and name CA ) ( segid S and name SHA and attr z le -7.593) 8.0 8.0 0.0

assign ( resid 83 and segid A and name CA ) ( segid S and name SHA and attr z le -7.593) 8.0 8.0 0.0

assign ( resid 145 and segid A and name CA ) ( segid S and name SHA and attr z le -7.593) 8.0 8.0 0.0

assign ( resid 119 and segid A and name CA ) ( segid S and name SHA and attr z le -7.593) 8.0 8.0 0.0

assign ( resid 167 and segid A and name CA ) ( segid S and name SHA and attr z le -7.593) 8.0 8.0 0.0


73 changes: 73 additions & 0 deletions examples/docking-protein-surface/data/02_beads.pdb
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ATOM 1 SHA SHA S 1 -50.000 -50.000 -13.403 1.00 1.00 H
ATOM 2 SHA SHA S 2 -50.000 -30.000 -13.403 1.00 1.00 H
ATOM 3 SHA SHA S 3 -50.000 -10.000 -13.403 1.00 1.00 H
ATOM 4 SHA SHA S 4 -50.000 10.000 -13.403 1.00 1.00 H
ATOM 5 SHA SHA S 5 -50.000 30.000 -13.403 1.00 1.00 H
ATOM 6 SHA SHA S 6 -50.000 50.000 -13.403 1.00 1.00 H
ATOM 7 SHA SHA S 7 -30.000 -50.000 -13.403 1.00 1.00 H
ATOM 8 SHA SHA S 8 -30.000 -30.000 -13.403 1.00 1.00 H
ATOM 9 SHA SHA S 9 -30.000 -10.000 -13.403 1.00 1.00 H
ATOM 10 SHA SHA S 10 -30.000 10.000 -13.403 1.00 1.00 H
ATOM 11 SHA SHA S 11 -30.000 30.000 -13.403 1.00 1.00 H
ATOM 12 SHA SHA S 12 -30.000 50.000 -13.403 1.00 1.00 H
ATOM 13 SHA SHA S 13 -10.000 -50.000 -13.403 1.00 1.00 H
ATOM 14 SHA SHA S 14 -10.000 -30.000 -13.403 1.00 1.00 H
ATOM 15 SHA SHA S 15 -10.000 -10.000 -13.403 1.00 1.00 H
ATOM 16 SHA SHA S 16 -10.000 10.000 -13.403 1.00 1.00 H
ATOM 17 SHA SHA S 17 -10.000 30.000 -13.403 1.00 1.00 H
ATOM 18 SHA SHA S 18 -10.000 50.000 -13.403 1.00 1.00 H
ATOM 19 SHA SHA S 19 10.000 -50.000 -13.403 1.00 1.00 H
ATOM 20 SHA SHA S 20 10.000 -30.000 -13.403 1.00 1.00 H
ATOM 21 SHA SHA S 21 10.000 -10.000 -13.403 1.00 1.00 H
ATOM 22 SHA SHA S 22 10.000 10.000 -13.403 1.00 1.00 H
ATOM 23 SHA SHA S 23 10.000 30.000 -13.403 1.00 1.00 H
ATOM 24 SHA SHA S 24 10.000 50.000 -13.403 1.00 1.00 H
ATOM 25 SHA SHA S 25 30.000 -50.000 -13.403 1.00 1.00 H
ATOM 26 SHA SHA S 26 30.000 -30.000 -13.403 1.00 1.00 H
ATOM 27 SHA SHA S 27 30.000 -10.000 -13.403 1.00 1.00 H
ATOM 28 SHA SHA S 28 30.000 10.000 -13.403 1.00 1.00 H
ATOM 29 SHA SHA S 29 30.000 30.000 -13.403 1.00 1.00 H
ATOM 30 SHA SHA S 30 30.000 50.000 -13.403 1.00 1.00 H
ATOM 31 SHA SHA S 31 50.000 -50.000 -13.403 1.00 1.00 H
ATOM 32 SHA SHA S 32 50.000 -30.000 -13.403 1.00 1.00 H
ATOM 33 SHA SHA S 33 50.000 -10.000 -13.403 1.00 1.00 H
ATOM 34 SHA SHA S 34 50.000 10.000 -13.403 1.00 1.00 H
ATOM 35 SHA SHA S 35 50.000 30.000 -13.403 1.00 1.00 H
ATOM 36 SHA SHA S 36 50.000 50.000 -13.403 1.00 1.00 H
ATOM 37 SHA SHA S 37 -50.000 -50.000 13.403 1.00 1.00 H
ATOM 38 SHA SHA S 38 -50.000 -30.000 13.403 1.00 1.00 H
ATOM 39 SHA SHA S 39 -50.000 -10.000 13.403 1.00 1.00 H
ATOM 40 SHA SHA S 40 -50.000 10.000 13.403 1.00 1.00 H
ATOM 41 SHA SHA S 41 -50.000 30.000 13.403 1.00 1.00 H
ATOM 42 SHA SHA S 42 -50.000 50.000 13.403 1.00 1.00 H
ATOM 43 SHA SHA S 43 -30.000 -50.000 13.403 1.00 1.00 H
ATOM 44 SHA SHA S 44 -30.000 -30.000 13.403 1.00 1.00 H
ATOM 45 SHA SHA S 45 -30.000 -10.000 13.403 1.00 1.00 H
ATOM 46 SHA SHA S 46 -30.000 10.000 13.403 1.00 1.00 H
ATOM 47 SHA SHA S 47 -30.000 30.000 13.403 1.00 1.00 H
ATOM 48 SHA SHA S 48 -30.000 50.000 13.403 1.00 1.00 H
ATOM 49 SHA SHA S 49 -10.000 -50.000 13.403 1.00 1.00 H
ATOM 50 SHA SHA S 50 -10.000 -30.000 13.403 1.00 1.00 H
ATOM 51 SHA SHA S 51 -10.000 -10.000 13.403 1.00 1.00 H
ATOM 52 SHA SHA S 52 -10.000 10.000 13.403 1.00 1.00 H
ATOM 53 SHA SHA S 53 -10.000 30.000 13.403 1.00 1.00 H
ATOM 54 SHA SHA S 54 -10.000 50.000 13.403 1.00 1.00 H
ATOM 55 SHA SHA S 55 10.000 -50.000 13.403 1.00 1.00 H
ATOM 56 SHA SHA S 56 10.000 -30.000 13.403 1.00 1.00 H
ATOM 57 SHA SHA S 57 10.000 -10.000 13.403 1.00 1.00 H
ATOM 58 SHA SHA S 58 10.000 10.000 13.403 1.00 1.00 H
ATOM 59 SHA SHA S 59 10.000 30.000 13.403 1.00 1.00 H
ATOM 60 SHA SHA S 60 10.000 50.000 13.403 1.00 1.00 H
ATOM 61 SHA SHA S 61 30.000 -50.000 13.403 1.00 1.00 H
ATOM 62 SHA SHA S 62 30.000 -30.000 13.403 1.00 1.00 H
ATOM 63 SHA SHA S 63 30.000 -10.000 13.403 1.00 1.00 H
ATOM 64 SHA SHA S 64 30.000 10.000 13.403 1.00 1.00 H
ATOM 65 SHA SHA S 65 30.000 30.000 13.403 1.00 1.00 H
ATOM 66 SHA SHA S 66 30.000 50.000 13.403 1.00 1.00 H
ATOM 67 SHA SHA S 67 50.000 -50.000 13.403 1.00 1.00 H
ATOM 68 SHA SHA S 68 50.000 -30.000 13.403 1.00 1.00 H
ATOM 69 SHA SHA S 69 50.000 -10.000 13.403 1.00 1.00 H
ATOM 70 SHA SHA S 70 50.000 10.000 13.403 1.00 1.00 H
ATOM 71 SHA SHA S 71 50.000 30.000 13.403 1.00 1.00 H
ATOM 72 SHA SHA S 72 50.000 50.000 13.403 1.00 1.00 H
END
73 changes: 73 additions & 0 deletions examples/docking-protein-surface/data/02_beads_smallspacing.pdb
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@@ -0,0 +1,73 @@
ATOM 1 SHA SHA S 1 -10.000 -10.000 -13.403 1.00 1.00 H
ATOM 2 SHA SHA S 2 -10.000 -6.000 -13.403 1.00 1.00 H
ATOM 3 SHA SHA S 3 -10.000 -2.000 -13.403 1.00 1.00 H
ATOM 4 SHA SHA S 4 -10.000 2.000 -13.403 1.00 1.00 H
ATOM 5 SHA SHA S 5 -10.000 6.000 -13.403 1.00 1.00 H
ATOM 6 SHA SHA S 6 -10.000 10.000 -13.403 1.00 1.00 H
ATOM 7 SHA SHA S 7 -6.000 -10.000 -13.403 1.00 1.00 H
ATOM 8 SHA SHA S 8 -6.000 -6.000 -13.403 1.00 1.00 H
ATOM 9 SHA SHA S 9 -6.000 -2.000 -13.403 1.00 1.00 H
ATOM 10 SHA SHA S 10 -6.000 2.000 -13.403 1.00 1.00 H
ATOM 11 SHA SHA S 11 -6.000 6.000 -13.403 1.00 1.00 H
ATOM 12 SHA SHA S 12 -6.000 10.000 -13.403 1.00 1.00 H
ATOM 13 SHA SHA S 13 -2.000 -10.000 -13.403 1.00 1.00 H
ATOM 14 SHA SHA S 14 -2.000 -6.000 -13.403 1.00 1.00 H
ATOM 15 SHA SHA S 15 -2.000 -2.000 -13.403 1.00 1.00 H
ATOM 16 SHA SHA S 16 -2.000 2.000 -13.403 1.00 1.00 H
ATOM 17 SHA SHA S 17 -2.000 6.000 -13.403 1.00 1.00 H
ATOM 18 SHA SHA S 18 -2.000 10.000 -13.403 1.00 1.00 H
ATOM 19 SHA SHA S 19 2.000 -10.000 -13.403 1.00 1.00 H
ATOM 20 SHA SHA S 20 2.000 -6.000 -13.403 1.00 1.00 H
ATOM 21 SHA SHA S 21 2.000 -2.000 -13.403 1.00 1.00 H
ATOM 22 SHA SHA S 22 2.000 2.000 -13.403 1.00 1.00 H
ATOM 23 SHA SHA S 23 2.000 6.000 -13.403 1.00 1.00 H
ATOM 24 SHA SHA S 24 2.000 10.000 -13.403 1.00 1.00 H
ATOM 25 SHA SHA S 25 6.000 -10.000 -13.403 1.00 1.00 H
ATOM 26 SHA SHA S 26 6.000 -6.000 -13.403 1.00 1.00 H
ATOM 27 SHA SHA S 27 6.000 -2.000 -13.403 1.00 1.00 H
ATOM 28 SHA SHA S 28 6.000 2.000 -13.403 1.00 1.00 H
ATOM 29 SHA SHA S 29 6.000 6.000 -13.403 1.00 1.00 H
ATOM 30 SHA SHA S 30 6.000 10.000 -13.403 1.00 1.00 H
ATOM 31 SHA SHA S 31 10.000 -10.000 -13.403 1.00 1.00 H
ATOM 32 SHA SHA S 32 10.000 -6.000 -13.403 1.00 1.00 H
ATOM 33 SHA SHA S 33 10.000 -2.000 -13.403 1.00 1.00 H
ATOM 34 SHA SHA S 34 10.000 2.000 -13.403 1.00 1.00 H
ATOM 35 SHA SHA S 35 10.000 6.000 -13.403 1.00 1.00 H
ATOM 36 SHA SHA S 36 10.000 10.000 -13.403 1.00 1.00 H
ATOM 37 SHA SHA S 37 -10.000 -10.000 13.403 1.00 1.00 H
ATOM 38 SHA SHA S 38 -10.000 -6.000 13.403 1.00 1.00 H
ATOM 39 SHA SHA S 39 -10.000 -2.000 13.403 1.00 1.00 H
ATOM 40 SHA SHA S 40 -10.000 2.000 13.403 1.00 1.00 H
ATOM 41 SHA SHA S 41 -10.000 6.000 13.403 1.00 1.00 H
ATOM 42 SHA SHA S 42 -10.000 10.000 13.403 1.00 1.00 H
ATOM 43 SHA SHA S 43 -6.000 -10.000 13.403 1.00 1.00 H
ATOM 44 SHA SHA S 44 -6.000 -6.000 13.403 1.00 1.00 H
ATOM 45 SHA SHA S 45 -6.000 -2.000 13.403 1.00 1.00 H
ATOM 46 SHA SHA S 46 -6.000 2.000 13.403 1.00 1.00 H
ATOM 47 SHA SHA S 47 -6.000 6.000 13.403 1.00 1.00 H
ATOM 48 SHA SHA S 48 -6.000 10.000 13.403 1.00 1.00 H
ATOM 49 SHA SHA S 49 -2.000 -10.000 13.403 1.00 1.00 H
ATOM 50 SHA SHA S 50 -2.000 -6.000 13.403 1.00 1.00 H
ATOM 51 SHA SHA S 51 -2.000 -2.000 13.403 1.00 1.00 H
ATOM 52 SHA SHA S 52 -2.000 2.000 13.403 1.00 1.00 H
ATOM 53 SHA SHA S 53 -2.000 6.000 13.403 1.00 1.00 H
ATOM 54 SHA SHA S 54 -2.000 10.000 13.403 1.00 1.00 H
ATOM 55 SHA SHA S 55 2.000 -10.000 13.403 1.00 1.00 H
ATOM 56 SHA SHA S 56 2.000 -6.000 13.403 1.00 1.00 H
ATOM 57 SHA SHA S 57 2.000 -2.000 13.403 1.00 1.00 H
ATOM 58 SHA SHA S 58 2.000 2.000 13.403 1.00 1.00 H
ATOM 59 SHA SHA S 59 2.000 6.000 13.403 1.00 1.00 H
ATOM 60 SHA SHA S 60 2.000 10.000 13.403 1.00 1.00 H
ATOM 61 SHA SHA S 61 6.000 -10.000 13.403 1.00 1.00 H
ATOM 62 SHA SHA S 62 6.000 -6.000 13.403 1.00 1.00 H
ATOM 63 SHA SHA S 63 6.000 -2.000 13.403 1.00 1.00 H
ATOM 64 SHA SHA S 64 6.000 2.000 13.403 1.00 1.00 H
ATOM 65 SHA SHA S 65 6.000 6.000 13.403 1.00 1.00 H
ATOM 66 SHA SHA S 66 6.000 10.000 13.403 1.00 1.00 H
ATOM 67 SHA SHA S 67 10.000 -10.000 13.403 1.00 1.00 H
ATOM 68 SHA SHA S 68 10.000 -6.000 13.403 1.00 1.00 H
ATOM 69 SHA SHA S 69 10.000 -2.000 13.403 1.00 1.00 H
ATOM 70 SHA SHA S 70 10.000 2.000 13.403 1.00 1.00 H
ATOM 71 SHA SHA S 71 10.000 6.000 13.403 1.00 1.00 H
ATOM 72 SHA SHA S 72 10.000 10.000 13.403 1.00 1.00 H
END
19 changes: 19 additions & 0 deletions examples/docking-protein-surface/data/02_z.tbl
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Original file line number Diff line number Diff line change
@@ -0,0 +1,19 @@
assign ( resid 19 and segid A and name CA ) ( segid S and name SHA and attr z le -13.403) 8.0 8.0 0.0

assign ( resid 83 and segid A and name CA ) ( segid S and name SHA and attr z le -13.403) 8.0 8.0 0.0

assign ( resid 145 and segid A and name CA ) ( segid S and name SHA and attr z le -13.403) 8.0 8.0 0.0

assign ( resid 119 and segid A and name CA ) ( segid S and name SHA and attr z le -13.403) 8.0 8.0 0.0

assign ( resid 167 and segid A and name CA ) ( segid S and name SHA and attr z le -13.403) 8.0 8.0 0.0

assign ( resid 98 and segid A and name CA ) ( segid S and name SHA and attr z ge 13.403) 8.0 8.0 0.0

assign ( resid 101 and segid A and name CA ) ( segid S and name SHA and attr z ge 13.403) 8.0 8.0 0.0

assign ( resid 126 and segid A and name CA ) ( segid S and name SHA and attr z ge 13.403) 8.0 8.0 0.0

assign ( resid 129 and segid A and name CA ) ( segid S and name SHA and attr z ge 13.403) 8.0 8.0 0.0


19 changes: 19 additions & 0 deletions examples/docking-protein-surface/data/02_z_smallspacing.tbl
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Original file line number Diff line number Diff line change
@@ -0,0 +1,19 @@
assign ( resid 19 and segid A and name CA ) ( segid S and name SHA and attr z le -13.403) 2.0 2.0 0.0

assign ( resid 83 and segid A and name CA ) ( segid S and name SHA and attr z le -13.403) 2.0 2.0 0.0

assign ( resid 145 and segid A and name CA ) ( segid S and name SHA and attr z le -13.403) 2.0 2.0 0.0

assign ( resid 119 and segid A and name CA ) ( segid S and name SHA and attr z le -13.403) 2.0 2.0 0.0

assign ( resid 167 and segid A and name CA ) ( segid S and name SHA and attr z le -13.403) 2.0 2.0 0.0

assign ( resid 98 and segid A and name CA ) ( segid S and name SHA and attr z ge 13.403) 2.0 2.0 0.0

assign ( resid 101 and segid A and name CA ) ( segid S and name SHA and attr z ge 13.403) 2.0 2.0 0.0

assign ( resid 126 and segid A and name CA ) ( segid S and name SHA and attr z ge 13.403) 2.0 2.0 0.0

assign ( resid 129 and segid A and name CA ) ( segid S and name SHA and attr z ge 13.403) 2.0 2.0 0.0


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