==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 22-DEC-10 3Q3L . COMPND 2 MOLECULE: TT-IPPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS THIOREDUCENS; . AUTHOR R.C.HUGHES,L COATES,M.P.BLAKELEY,S.J.TOMANICEK,E.J.MEEHAN,J. . 1049 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42181.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 736 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 260 24.8 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 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.6 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 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 103 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 186 17.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.0 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 5 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 0 0 6 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 . 6 6 6 12 6 10 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 0 6 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 M 0 0 192 0, 0.0 3,-0.1 0, 0.0 36,-0.0 0.000 360.0 360.0 360.0-134.7 29.9 -60.7 8.8 2 2 A N >> - 0 0 6 1,-0.2 4,-1.8 33,-0.1 3,-1.3 -0.843 360.0-156.9 -95.9 109.7 27.6 -58.5 10.9 3 3 A P H 3> S+ 0 0 10 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.771 89.7 67.1 -58.3 -27.5 26.0 -55.9 8.5 4 4 A F H 34 S+ 0 0 7 1,-0.2 57,-1.9 2,-0.2 58,-0.1 0.870 112.7 30.4 -61.4 -37.8 25.5 -53.6 11.5 5 5 A H H <4 S+ 0 0 69 -3,-1.3 -1,-0.2 55,-0.2 0, 0.0 0.720 120.0 52.8 -89.6 -26.5 29.2 -53.1 11.8 6 6 A E H < S+ 0 0 95 -4,-1.8 2,-0.3 2,-0.1 -2,-0.2 0.825 94.2 75.1 -84.0 -33.8 30.3 -53.5 8.2 7 7 A L S < S- 0 0 0 -4,-1.9 11,-0.0 -5,-0.2 -5,-0.0 -0.594 80.1-118.5 -87.3 140.1 28.0 -51.1 6.4 8 8 A E - 0 0 67 -2,-0.3 10,-0.1 1,-0.1 -1,-0.1 -0.261 30.7-110.8 -60.8 157.0 28.4 -47.3 6.4 9 9 A P S S- 0 0 19 0, 0.0 9,-2.8 0, 0.0 -1,-0.1 0.775 85.2 -41.0 -62.4 -25.2 25.6 -45.2 7.9 10 10 A G - 0 0 12 7,-0.3 3,-0.4 49,-0.1 7,-0.2 -0.929 49.8-102.3 170.5 164.3 24.7 -43.9 4.5 11 11 A P S S+ 0 0 70 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 0.681 117.5 12.9 -81.8 -16.9 26.0 -42.6 1.1 12 12 A E B >> S-A 16 0A 126 4,-1.7 4,-2.1 -3,-0.1 3,-1.3 -0.359 100.3-131.7-155.2 59.6 25.2 -39.0 1.9 13 13 A V T 34 S+ 0 0 58 -3,-0.4 4,-0.1 1,-0.3 -3,-0.1 -0.382 77.4 7.1 -69.4 141.8 24.5 -38.6 5.6 14 14 A P T 34 S+ 0 0 21 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.960 129.7 51.6 -99.6 13.3 22.3 -37.3 7.0 15 15 A E T <4 S+ 0 0 90 -3,-1.3 2,-0.4 1,-0.3 -2,-0.2 0.851 125.4 21.2 -71.7 -40.2 20.3 -36.4 3.8 16 16 A V B < S+A 12 0A 21 -4,-2.1 -4,-1.7 73,-0.2 -1,-0.3 -0.984 78.3 173.6-130.7 121.8 20.4 -40.0 2.6 17 17 A V E -B 88 0B 0 71,-2.7 71,-3.2 -2,-0.4 2,-0.5 -0.798 33.5-107.9-119.9 163.9 21.0 -42.9 5.0 18 18 A Y E -B 87 0B 13 -9,-2.8 2,-0.6 -2,-0.3 69,-0.2 -0.810 24.8-158.6 -87.4 131.9 21.0 -46.7 4.7 19 19 A A E -B 86 0B 0 67,-2.7 67,-2.3 -2,-0.5 2,-0.8 -0.965 3.5-157.0-104.5 121.2 18.1 -48.5 6.4 20 20 A L E -BC 85 58B 1 38,-2.9 38,-1.8 -2,-0.6 65,-0.2 -0.871 22.4-138.5 -95.9 106.3 18.9 -52.1 7.1 21 21 A I E + C 0 57B 0 63,-2.5 62,-3.7 -2,-0.8 63,-0.3 -0.443 35.2 164.8 -76.5 134.0 15.5 -53.7 7.3 22 22 A E E S+ 0 0 15 34,-3.1 35,-0.2 1,-0.3 -1,-0.2 0.676 71.5 34.2-110.6 -34.2 14.7 -56.3 10.0 23 23 A I E S- C 0 56B 0 33,-2.7 33,-3.0 58,-0.1 -1,-0.3 -0.959 73.9-143.0-132.1 116.1 10.9 -56.4 9.9 24 24 A P > - 0 0 2 0, 0.0 3,-1.8 0, 0.0 28,-0.3 -0.450 38.4 -89.4 -73.3 147.4 8.8 -56.0 6.8 25 25 A K T 3 S+ 0 0 68 1,-0.2 30,-0.1 28,-0.1 3,-0.1 -0.287 115.0 34.9 -49.6 134.1 5.5 -54.1 6.9 26 26 A G T 3 S+ 0 0 42 26,-2.5 2,-0.3 1,-0.3 -1,-0.2 0.297 85.2 131.4 101.7 -9.3 2.7 -56.6 7.7 27 27 A S < - 0 0 7 -3,-1.8 25,-2.2 25,-0.2 -1,-0.3 -0.587 37.4-174.9 -81.2 136.7 4.7 -58.9 10.0 28 28 A R S S+ 0 0 52 -2,-0.3 18,-2.1 23,-0.2 2,-0.4 0.591 70.6 88.2 -95.0 -20.4 3.4 -59.9 13.4 29 29 A N E S-K 45 0C 0 16,-0.2 2,-0.7 753,-0.1 16,-0.2 -0.645 74.3-145.2 -75.3 131.2 6.8 -61.6 14.1 30 30 A K E -K 44 0C 31 14,-3.0 13,-2.7 -2,-0.4 14,-1.5 -0.902 20.1-168.6-101.9 114.3 9.3 -59.2 15.6 31 31 A Y E -K 42 0C 2 -2,-0.7 2,-0.3 11,-0.2 11,-0.2 -0.713 5.9-172.4-103.2 153.8 12.8 -60.0 14.3 32 32 A E E -K 41 0C 51 9,-2.8 9,-2.0 -2,-0.3 2,-0.5 -0.977 30.9-103.9-141.9 154.7 16.1 -58.6 15.6 33 33 A L E -K 40 0C 2 -2,-0.3 7,-0.2 7,-0.2 6,-0.1 -0.689 28.9-126.7 -82.1 124.1 19.8 -58.8 14.5 34 34 A D - 0 0 45 5,-1.8 2,-1.6 -2,-0.5 -1,-0.1 0.740 31.9-156.7 -39.9 -25.9 21.8 -61.3 16.5 35 35 A K S S+ 0 0 74 1,-0.3 -1,-0.2 4,-0.1 -33,-0.1 0.050 89.2 38.2 65.1 -21.3 23.9 -58.2 16.9 36 36 A K S S+ 0 0 189 -2,-1.6 -1,-0.3 3,-0.1 -2,-0.1 0.682 127.5 32.6-113.6 -39.0 26.7 -60.6 17.6 37 37 A T S S- 0 0 27 2,-0.2 3,-0.1 1,-0.0 -4,-0.0 0.939 89.9-147.2 -79.5 -52.7 25.8 -63.4 15.1 38 38 A G + 0 0 6 1,-0.4 2,-0.1 -36,-0.1 3,-0.1 0.078 57.2 116.0 107.2 -22.4 24.3 -61.1 12.5 39 39 A L S S- 0 0 29 1,-0.1 -5,-1.8 -6,-0.1 -1,-0.4 -0.440 79.0 -88.7 -78.0 154.7 21.7 -63.5 11.2 40 40 A L E -K 33 0C 6 746,-0.3 748,-2.5 -7,-0.2 2,-0.4 -0.364 48.8-170.8 -64.3 138.6 18.0 -62.7 11.6 41 41 A K E -Kl 32 788C 13 -9,-2.0 -9,-2.8 746,-0.2 2,-0.5 -0.998 27.2-116.9-137.3 136.1 16.5 -63.9 14.9 42 42 A L E +K 31 0C 6 746,-2.8 748,-0.3 -2,-0.4 -11,-0.2 -0.583 28.6 179.6 -70.6 116.9 13.0 -64.1 16.2 43 43 A D E - 0 0 35 -13,-2.7 2,-0.3 -2,-0.5 -12,-0.2 0.918 61.7 -40.1 -81.6 -52.4 12.7 -61.8 19.2 44 44 A R E -K 30 0C 38 -14,-1.5 -14,-3.0 -16,-0.0 2,-0.5 -0.981 47.1-110.0-162.8 164.7 9.1 -62.4 19.9 45 45 A V E -K 29 0C 2 770,-2.2 -16,-0.2 -2,-0.3 -17,-0.0 -0.938 53.4-106.8 -95.4 127.6 5.6 -62.9 18.4 46 46 A L - 0 0 0 -18,-2.1 95,-0.1 -2,-0.5 94,-0.0 -0.299 21.3-134.4 -55.9 138.2 3.6 -59.8 19.2 47 47 A Y S S+ 0 0 70 93,-0.4 -1,-0.2 2,-0.1 94,-0.1 0.652 87.0 53.6 -72.6 -14.8 1.1 -60.7 21.9 48 48 A S S S- 0 0 9 92,-0.3 2,-2.5 -20,-0.1 -2,-0.0 -0.818 98.4-102.2-120.2 157.6 -1.7 -58.8 20.1 49 49 A P S S+ 0 0 107 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.380 76.9 127.7 -79.2 62.6 -2.9 -59.2 16.5 50 50 A F - 0 0 75 -2,-2.5 2,-0.4 -22,-0.1 -4,-0.1 -0.858 44.9-151.6-113.4 153.5 -1.1 -56.1 15.4 51 51 A F - 0 0 114 -2,-0.3 -23,-0.2 -23,-0.0 -26,-0.1 -0.941 32.2 -94.6-123.3 147.6 1.3 -55.8 12.4 52 52 A Y - 0 0 0 -25,-2.2 -26,-2.5 -2,-0.4 -25,-0.2 -0.430 31.8-153.5 -56.9 124.6 4.2 -53.5 11.8 53 53 A P S S+ 0 0 8 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.516 74.0 28.9 -85.9 -3.0 2.8 -50.6 9.8 54 54 A V S S- 0 0 1 -30,-0.1 2,-0.6 21,-0.1 21,-0.2 -0.928 96.8 -87.5-144.3 163.9 6.2 -49.8 8.2 55 55 A D E - D 0 74B 0 19,-2.0 19,-2.1 -2,-0.3 2,-0.4 -0.721 54.6-155.1 -79.4 119.4 9.3 -51.6 7.1 56 56 A Y E +CD 23 73B 14 -33,-3.0 -34,-3.1 -2,-0.6 -33,-2.7 -0.784 30.2 116.8-112.0 133.7 11.4 -51.4 10.3 57 57 A G E -CD 21 72B 0 15,-2.9 15,-2.5 -2,-0.4 2,-0.3 -0.774 47.7 -85.1-162.2-152.0 15.2 -51.6 10.8 58 58 A I E -CD 20 71B 7 -38,-1.8 -38,-2.9 13,-0.3 13,-0.2 -0.909 28.1-115.2-135.8 157.4 18.3 -49.8 11.9 59 59 A I > - 0 0 0 11,-1.8 3,-0.6 -2,-0.3 11,-0.5 -0.862 43.2-118.0 -92.0 125.6 20.9 -47.4 10.6 60 60 A P T 3 S+ 0 0 0 0, 0.0 -55,-0.2 0, 0.0 -42,-0.1 -0.258 91.2 18.9 -64.0 153.0 24.3 -49.2 10.4 61 61 A Q T 3 S+ 0 0 55 -57,-1.9 2,-0.3 1,-0.2 109,-0.2 0.862 98.1 119.0 55.7 42.5 27.1 -47.8 12.5 62 62 A T < - 0 0 0 -3,-0.6 2,-0.3 -58,-0.1 -1,-0.2 -0.929 41.5-168.9-128.1 158.6 24.9 -45.9 14.9 63 63 A W - 0 0 39 103,-1.4 106,-0.3 -2,-0.3 107,-0.3 -0.987 11.0-160.1-144.1 144.1 24.3 -46.1 18.6 64 64 A Y > - 0 0 1 4,-2.1 3,-2.8 -2,-0.3 4,-0.4 -0.781 36.8 -94.5-127.9 170.1 21.6 -44.4 20.6 65 65 A D T 3 S+ 0 0 82 1,-0.3 38,-0.1 -2,-0.3 37,-0.1 0.735 119.2 62.2 -52.5 -27.7 20.8 -43.4 24.2 66 66 A D T 3 S- 0 0 38 36,-0.4 -1,-0.3 2,-0.2 37,-0.1 0.499 118.5-107.9 -81.2 -2.8 18.9 -46.6 24.7 67 67 A G S < S+ 0 0 35 -3,-2.8 -2,-0.1 1,-0.3 -1,-0.0 0.832 87.1 84.6 80.8 34.8 22.0 -48.7 24.2 68 68 A D S S- 0 0 57 -4,-0.4 -4,-2.1 3,-0.0 -1,-0.3 -0.905 87.3 -66.8-149.7 176.7 21.1 -50.1 20.7 69 69 A P - 0 0 7 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.345 65.0 -88.3 -70.0 154.7 21.3 -49.2 17.1 70 70 A F - 0 0 1 -11,-0.5 -11,-1.8 1,-0.1 2,-0.3 -0.535 42.1-128.4 -73.3 120.4 19.1 -46.3 15.8 71 71 A D E -De 58 105B 17 33,-0.5 35,-2.6 -2,-0.4 2,-0.3 -0.499 27.5-175.5 -72.1 129.2 15.7 -47.4 14.8 72 72 A I E -De 57 106B 0 -15,-2.5 -15,-2.9 -2,-0.3 2,-0.4 -0.971 11.1-159.9-125.0 149.1 14.5 -46.3 11.4 73 73 A M E -De 56 107B 0 33,-2.3 35,-1.1 -2,-0.3 2,-0.3 -0.805 10.7-161.4-140.8 96.7 11.1 -46.9 9.9 74 74 A V E -De 55 108B 0 -19,-2.1 -19,-2.0 -2,-0.4 2,-0.8 -0.508 16.7-132.0 -93.9 128.6 10.8 -46.7 6.1 75 75 A I + 0 0 17 33,-2.3 2,-0.4 -2,-0.3 -21,-0.1 -0.728 34.9 173.7 -82.8 109.5 7.5 -46.2 4.2 76 76 A M - 0 0 5 -2,-0.8 -51,-0.0 1,-0.1 33,-0.0 -0.938 32.9-152.1-116.4 140.8 7.4 -48.8 1.4 77 77 A R S S+ 0 0 87 -2,-0.4 -1,-0.1 1,-0.3 36,-0.0 0.914 98.5 30.0 -73.4 -43.7 4.4 -49.5 -0.9 78 78 A E S S- 0 0 55 302,-0.0 -1,-0.3 301,-0.0 301,-0.0 -0.982 99.4-121.2-113.2 123.7 5.6 -53.1 -1.3 79 79 A P - 0 0 47 0, 0.0 302,-0.1 0, 0.0 2,-0.1 -0.250 23.9-136.5 -64.4 150.9 7.5 -54.5 1.7 80 80 A V - 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