==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-MAR-11 3R6E . COMPND 2 MOLECULE: TT-IPPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS THIOREDUCENS; . AUTHOR R.C.HUGHES,E.J.MEEHAN,J.D.NG . 1040 9 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36560.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 736 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 254 24.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 12 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 90 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 99 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 193 18.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 6 0 0 0 0 0 0 0 0 6 0 0 0 0 1 5 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 10 4 6 12 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A X 0 0 160 0, 0.0 36,-0.1 0, 0.0 35,-0.1 0.000 360.0 360.0 360.0 140.2 -2.1 -24.3 16.7 2 2 A N >> - 0 0 12 34,-0.4 4,-1.8 33,-0.2 3,-1.3 -0.447 360.0-134.0 -54.2 124.6 -2.7 -24.1 12.9 3 3 A P H 3> S+ 0 0 11 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.760 102.1 68.7 -62.7 -22.6 0.0 -26.4 11.5 4 4 A F H 34 S+ 0 0 8 1,-0.2 57,-2.1 2,-0.2 58,-0.1 0.900 111.4 33.2 -58.6 -38.6 0.9 -23.7 8.9 5 5 A H H <4 S+ 0 0 56 -3,-1.3 -1,-0.2 55,-0.2 -3,-0.0 0.774 121.8 48.6 -84.6 -29.4 2.3 -21.7 11.8 6 6 A E H < S+ 0 0 76 -4,-1.8 2,-0.2 2,-0.1 -2,-0.2 0.881 95.7 74.5 -83.3 -37.7 3.5 -24.6 14.0 7 7 A L S < S- 0 0 9 -4,-2.4 13,-0.0 -5,-0.2 11,-0.0 -0.535 82.0-118.0 -83.3 139.1 5.5 -26.7 11.5 8 8 A E - 0 0 116 -2,-0.2 10,-0.1 1,-0.1 -1,-0.1 -0.256 29.8-108.7 -67.5 159.2 9.0 -25.6 10.3 9 9 A P S S- 0 0 12 0, 0.0 9,-2.6 0, 0.0 -1,-0.1 0.768 83.5 -47.0 -64.9 -23.4 9.4 -24.9 6.5 10 10 A G - 0 0 16 7,-0.3 3,-0.5 1,-0.1 7,-0.2 -0.884 46.7 -99.4 168.0 167.0 11.4 -28.1 6.2 11 11 A P S S+ 0 0 60 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 0.830 117.1 14.8 -78.1 -30.4 14.3 -30.2 7.4 12 12 A E B >> S-A 16 0A 131 4,-1.4 4,-1.5 -3,-0.1 3,-1.3 -0.375 100.5-131.6-143.3 59.0 16.9 -29.1 5.0 13 13 A V T 34 S+ 0 0 47 -3,-0.5 4,-0.1 1,-0.3 -3,-0.1 -0.297 77.7 4.1 -63.6 133.7 15.6 -25.9 3.4 14 14 A P T 34 S+ 0 0 16 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.957 129.0 54.8-102.6 9.3 15.5 -25.3 0.4 15 15 A E T <4 S+ 0 0 95 -3,-1.3 2,-0.4 1,-0.3 -2,-0.2 0.807 125.9 17.7 -71.9 -33.3 16.8 -28.7 -0.8 16 16 A V B < S+A 12 0A 21 -4,-1.5 -4,-1.4 73,-0.2 -1,-0.3 -0.976 79.5 176.8-138.3 124.7 14.1 -30.6 1.1 17 17 A V E -B 88 0B 0 71,-2.7 71,-3.1 -2,-0.4 2,-0.5 -0.822 32.9-108.1-119.4 162.9 11.0 -28.8 2.3 18 18 A Y E -B 87 0B 28 -9,-2.6 2,-0.6 -2,-0.3 69,-0.2 -0.827 26.1-159.3 -89.4 126.3 7.9 -29.9 4.1 19 19 A A E -B 86 0B 0 67,-2.6 67,-2.4 -2,-0.5 2,-0.9 -0.956 4.4-155.3-101.1 119.7 4.8 -29.9 1.9 20 20 A L E -BC 85 58B 0 38,-3.1 38,-1.8 -2,-0.6 65,-0.2 -0.833 22.0-140.3 -96.3 99.7 1.7 -29.7 4.0 21 21 A I E + C 0 57B 0 63,-2.5 62,-3.6 -2,-0.9 63,-0.3 -0.406 34.5 165.8 -73.1 132.1 -0.9 -31.2 1.7 22 22 A E E S+ 0 0 16 34,-2.7 35,-0.2 1,-0.3 -1,-0.2 0.688 70.5 37.2-103.6 -35.8 -4.4 -29.8 1.6 23 23 A I E S- C 0 56B 0 33,-2.7 33,-2.8 58,-0.1 -1,-0.3 -0.963 74.8-140.6-129.9 115.3 -5.7 -31.4 -1.6 24 24 A P > - 0 0 2 0, 0.0 3,-2.0 0, 0.0 28,-0.3 -0.452 37.8 -92.3 -71.5 146.5 -5.0 -34.9 -2.7 25 25 A K T 3 S+ 0 0 69 1,-0.3 30,-0.1 -2,-0.1 3,-0.1 -0.299 115.0 35.3 -48.9 135.0 -4.4 -35.6 -6.4 26 26 A G T 3 S+ 0 0 40 26,-2.5 2,-0.4 1,-0.3 -1,-0.3 0.328 86.4 130.3 98.1 -5.1 -7.7 -36.6 -7.9 27 27 A S < - 0 0 5 -3,-2.0 25,-2.4 25,-0.2 -1,-0.3 -0.668 37.9-175.1 -82.5 141.5 -9.9 -34.2 -5.9 28 28 A R S S+ 0 0 14 -2,-0.4 18,-2.3 23,-0.2 2,-0.4 0.611 70.7 88.9 -97.4 -20.7 -12.5 -31.9 -7.4 29 29 A N E S-K 45 0C 0 16,-0.2 2,-0.7 751,-0.2 16,-0.2 -0.672 75.6-144.5 -74.2 130.5 -13.1 -30.4 -3.9 30 30 A K E -K 44 0C 27 14,-2.9 13,-2.8 -2,-0.4 14,-1.4 -0.889 21.0-167.6-100.8 115.2 -10.7 -27.6 -3.3 31 31 A Y E +K 42 0C 2 -2,-0.7 2,-0.2 11,-0.2 11,-0.2 -0.711 13.1 171.2-105.2 155.3 -9.6 -27.5 0.3 32 32 A E E -K 41 0C 56 9,-2.5 9,-2.6 -2,-0.3 2,-0.4 -0.785 37.7 -91.8-142.6 179.1 -7.8 -24.9 2.4 33 33 A L E -K 40 0C 23 -2,-0.2 2,-0.2 7,-0.2 7,-0.2 -0.893 33.9-117.2-101.4 137.2 -7.0 -24.4 6.1 34 34 A D > - 0 0 21 5,-3.0 4,-2.2 -2,-0.4 5,-0.1 -0.522 27.8-133.9 -64.2 132.5 -9.2 -22.5 8.5 35 35 A K T 4 S+ 0 0 175 -2,-0.2 -33,-0.2 1,-0.2 -1,-0.1 0.927 95.7 37.8 -60.2 -53.9 -7.1 -19.6 9.7 36 36 A K T 4 S+ 0 0 76 1,-0.2 -34,-0.4 -35,-0.1 -1,-0.2 0.931 131.9 22.5 -67.7 -45.2 -7.8 -19.8 13.4 37 37 A T T 4 S- 0 0 17 -36,-0.1 -2,-0.2 2,-0.1 -1,-0.2 0.713 88.4-130.8 -98.6 -27.4 -7.9 -23.5 13.9 38 38 A G < + 0 0 5 -4,-2.2 -3,-0.1 1,-0.2 3,-0.1 0.571 54.8 149.1 77.3 8.6 -6.0 -25.0 11.0 39 39 A L - 0 0 23 1,-0.1 -5,-3.0 -6,-0.1 -1,-0.2 -0.342 58.3 -97.4 -62.9 153.7 -8.8 -27.4 10.3 40 40 A L E -Kl 33 785C 5 744,-0.5 746,-2.6 -7,-0.2 2,-0.4 -0.555 48.4-170.1 -68.2 143.3 -9.2 -28.5 6.7 41 41 A K E -Kl 32 786C 24 -9,-2.6 -9,-2.5 744,-0.2 2,-0.6 -0.997 28.0-115.8-140.3 138.4 -12.0 -26.5 5.1 42 42 A L E -K 31 0C 3 744,-2.9 746,-0.4 -2,-0.4 -11,-0.2 -0.660 27.8-178.9 -72.0 115.2 -13.8 -26.7 1.8 43 43 A D E - 0 0 27 -13,-2.8 2,-0.3 -2,-0.6 -1,-0.2 0.933 63.4 -45.0 -76.1 -53.4 -12.9 -23.6 -0.2 44 44 A R E -K 30 0C 40 -14,-1.4 -14,-2.9 -16,-0.0 2,-0.5 -0.975 48.7-105.1-163.3 164.7 -15.1 -24.5 -3.1 45 45 A V E -K 29 0C 3 764,-2.3 -16,-0.2 -2,-0.3 767,-0.1 -0.912 55.5-104.3 -90.3 128.3 -16.1 -27.3 -5.4 46 46 A L - 0 0 0 -18,-2.3 95,-0.1 -2,-0.5 94,-0.0 -0.281 23.1-133.0 -55.5 144.2 -14.4 -26.6 -8.7 47 47 A Y S S+ 0 0 49 93,-0.5 -1,-0.2 2,-0.1 94,-0.1 0.610 88.4 50.2 -77.4 -11.6 -17.0 -25.3 -11.2 48 48 A S S S- 0 0 0 92,-0.3 2,-2.0 -20,-0.1 258,-0.1 -0.801 99.8 -99.5-121.2 163.6 -15.7 -27.6 -13.9 49 49 A P S S+ 0 0 0 0, 0.0 178,-2.5 0, 0.0 2,-0.3 -0.332 77.0 127.4 -85.9 60.5 -15.1 -31.4 -13.8 50 50 A F B -S 226 0D 0 -2,-2.0 2,-0.3 176,-0.2 176,-0.2 -0.793 44.3-151.8-108.7 155.3 -11.4 -31.1 -13.4 51 51 A F - 0 0 27 174,-2.5 -23,-0.2 -2,-0.3 -26,-0.1 -0.932 32.9 -91.6-125.6 153.4 -9.4 -32.7 -10.7 52 52 A Y - 0 0 0 -25,-2.4 -26,-2.5 -2,-0.3 -25,-0.2 -0.435 31.3-155.2 -61.0 128.7 -6.2 -31.7 -9.0 53 53 A P S S+ 0 0 3 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.529 74.7 29.5 -86.0 -4.7 -3.3 -33.3 -11.1 54 54 A V S S- 0 0 0 21,-0.1 2,-0.5 -30,-0.1 21,-0.2 -0.893 97.4 -88.7-142.4 160.5 -0.8 -33.2 -8.1 55 55 A D E - D 0 74B 0 19,-2.4 19,-3.2 -2,-0.3 2,-0.4 -0.727 56.7-156.6 -74.1 127.6 -1.0 -33.4 -4.3 56 56 A Y E +CD 23 73B 14 -33,-2.8 -34,-2.7 -2,-0.5 -33,-2.7 -0.910 30.2 113.1-122.1 133.9 -1.4 -29.7 -3.5 57 57 A G E -CD 21 72B 0 15,-2.7 15,-2.6 -2,-0.4 2,-0.3 -0.802 49.8 -78.5-166.5-151.1 -0.6 -27.8 -0.4 58 58 A I E -CD 20 71B 6 -38,-1.8 -38,-3.1 13,-0.3 13,-0.2 -0.898 27.9-117.2-132.6 156.8 1.6 -25.2 1.3 59 59 A I > - 0 0 0 11,-2.3 3,-0.6 -2,-0.3 11,-0.5 -0.866 43.8-116.2 -91.0 125.2 5.0 -24.8 2.7 60 60 A P T 3 S+ 0 0 0 0, 0.0 -55,-0.2 0, 0.0 -56,-0.1 -0.192 92.8 17.6 -59.6 153.1 4.7 -24.0 6.5 61 61 A Q T 3 S+ 0 0 39 -57,-2.1 2,-0.3 1,-0.2 109,-0.2 0.872 99.2 119.5 51.7 47.1 6.0 -20.7 7.7 62 62 A T < - 0 0 0 -3,-0.6 2,-0.3 108,-0.1 105,-0.2 -0.937 39.3-172.6-129.9 159.0 6.0 -19.1 4.3 63 63 A W - 0 0 45 103,-1.4 106,-0.3 -2,-0.3 107,-0.3 -0.982 9.5-159.0-146.0 154.7 4.3 -16.1 2.8 64 64 A Y > - 0 0 4 4,-2.0 3,-2.2 -2,-0.3 4,-0.4 -0.740 36.3 -89.5-136.2 177.8 4.2 -14.8 -0.8 65 65 A D T 3 S+ 0 0 77 1,-0.3 37,-0.2 -2,-0.2 38,-0.1 0.581 118.4 59.7 -71.7 -11.2 3.5 -11.7 -2.9 66 66 A D T 3 S- 0 0 35 2,-0.2 -1,-0.3 36,-0.2 37,-0.1 0.304 120.3-103.1 -97.2 8.5 -0.2 -12.4 -3.2 67 67 A G S < S+ 0 0 37 -3,-2.2 -2,-0.2 1,-0.3 -4,-0.0 0.893 88.4 93.3 75.3 42.0 -0.7 -12.3 0.5 68 68 A D S S- 0 0 85 -4,-0.4 -4,-2.0 1,-0.0 -1,-0.3 -0.955 83.9 -73.2-150.4 166.7 -1.0 -16.1 1.2 69 69 A P - 0 0 23 0, 0.0 2,-0.5 0, 0.0 -6,-0.2 -0.190 61.8 -93.5 -56.2 155.3 1.2 -19.0 2.1 70 70 A F - 0 0 2 -11,-0.5 -11,-2.3 93,-0.1 2,-0.2 -0.679 44.4-131.7 -78.3 126.6 3.6 -20.3 -0.6 71 71 A D E -De 58 105B 19 33,-0.5 35,-2.4 -2,-0.5 2,-0.4 -0.479 21.2-167.9 -81.7 146.6 2.0 -23.1 -2.6 72 72 A I E -De 57 106B 0 -15,-2.6 -15,-2.7 33,-0.2 2,-0.5 -0.995 10.4-155.3-137.6 139.8 3.6 -26.4 -3.4 73 73 A X E -De 56 107B 0 33,-2.9 35,-2.7 -2,-0.4 2,-0.5 -0.967 12.0-163.5-115.2 120.2 2.6 -29.2 -5.8 74 74 A V E -De 55 108B 0 -19,-3.2 -19,-2.4 -2,-0.5 2,-0.7 -0.925 17.0-134.7-111.4 125.7 4.0 -32.6 -5.0 75 75 A I + 0 0 11 33,-2.5 2,-0.4 -2,-0.5 -21,-0.1 -0.677 35.3 174.4 -79.3 112.4 3.9 -35.3 -7.7 76 76 A X - 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