==== 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 19-MAR-11 3R5U . COMPND 2 MOLECULE: TT-IPPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS THIOREDUCENS; . AUTHOR R.C.HUGHES,L COATES,E.J.MEEHAN,J.M.GARCIA-RUIZ,J.D.NG . 347 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16437.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 23.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 31 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 16.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 2 0 0 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 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 . 1 1 2 4 3 2 1 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 . 2 0 0 0 0 1 1 0 0 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 0 209 0, 0.0 37,-0.3 0, 0.0 36,-0.0 0.000 360.0 360.0 360.0 34.3 -54.1 -30.9 17.5 2 2 A N >> - 0 0 14 1,-0.1 4,-2.1 35,-0.1 3,-1.3 -0.922 360.0-163.8-118.9 109.2 -51.2 -29.2 15.7 3 3 A P H 3> S+ 0 0 36 0, 0.0 4,-1.6 0, 0.0 -1,-0.1 0.691 88.6 65.4 -64.3 -24.3 -49.0 -31.6 13.6 4 4 A F H 34 S+ 0 0 2 1,-0.2 57,-2.4 2,-0.2 58,-0.1 0.847 115.5 30.3 -64.1 -34.0 -46.2 -29.0 13.5 5 5 A H H <4 S+ 0 0 76 -3,-1.3 -1,-0.2 55,-0.2 30,-0.0 0.772 120.6 51.0 -93.3 -31.0 -45.8 -29.5 17.2 6 6 A E H < S+ 0 0 145 -4,-2.1 2,-0.2 2,-0.1 -2,-0.2 0.824 96.2 73.5 -82.6 -33.7 -46.9 -33.1 17.6 7 7 A L S < S- 0 0 43 -4,-1.6 11,-0.0 -5,-0.2 52,-0.0 -0.530 81.5-120.7 -80.9 148.2 -44.7 -34.8 15.0 8 8 A E - 0 0 113 -2,-0.2 10,-0.1 1,-0.1 53,-0.1 -0.377 31.5-107.0 -74.9 163.2 -40.9 -35.3 15.5 9 9 A P S S- 0 0 10 0, 0.0 9,-2.7 0, 0.0 -1,-0.1 0.786 87.8 -37.4 -63.1 -27.3 -38.6 -33.7 12.9 10 10 A G - 0 0 13 7,-0.3 3,-0.4 49,-0.1 7,-0.2 -0.963 48.5-105.6 178.8 170.5 -37.9 -37.1 11.4 11 11 A P S S+ 0 0 72 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 0.686 118.4 17.8 -85.7 -21.9 -37.3 -40.9 12.0 12 12 A E B >> S-A 16 0A 117 4,-1.7 4,-2.1 -3,-0.1 3,-1.6 -0.385 102.7-128.6-144.8 60.8 -33.6 -40.7 11.3 13 13 A V T 34 S- 0 0 53 -3,-0.4 4,-0.1 1,-0.3 -3,-0.1 -0.297 78.9 -0.9 -62.1 136.0 -32.6 -37.0 11.6 14 14 A P T 34 S+ 0 0 17 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.912 129.7 56.7-103.1 17.5 -31.1 -35.5 9.6 15 15 A E T <4 S+ 0 0 83 -3,-1.6 2,-0.4 1,-0.3 -2,-0.2 0.846 124.5 19.8 -73.5 -36.3 -30.6 -38.4 7.1 16 16 A V B < S+A 12 0A 25 -4,-2.1 -4,-1.7 73,-0.2 -1,-0.3 -0.984 78.9 176.7-134.5 125.2 -34.3 -38.9 6.9 17 17 A V E -B 88 0B 0 71,-2.7 71,-3.0 -2,-0.4 2,-0.5 -0.819 32.7-108.8-122.2 161.5 -36.8 -36.2 7.9 18 18 A Y E -B 87 0B 55 -9,-2.7 2,-0.6 -2,-0.3 69,-0.2 -0.805 26.7-158.2 -86.0 131.1 -40.6 -35.8 7.9 19 19 A A E -B 86 0B 0 67,-2.9 67,-2.6 -2,-0.5 2,-0.8 -0.965 2.6-157.0-106.0 119.6 -41.9 -33.3 5.4 20 20 A L E -BC 85 58B 3 38,-3.2 38,-2.3 -2,-0.6 2,-0.2 -0.869 22.4-139.2 -95.5 106.9 -45.3 -32.1 6.3 21 21 A I E + C 0 57B 0 63,-2.5 62,-3.5 -2,-0.8 63,-0.3 -0.486 34.0 166.7 -77.6 130.1 -46.6 -30.9 2.9 22 22 A E E S+ 0 0 11 34,-2.9 35,-0.2 1,-0.3 -1,-0.2 0.718 71.2 35.5-102.0 -35.9 -48.6 -27.7 2.7 23 23 A I E S- C 0 56B 0 33,-2.7 33,-2.9 58,-0.1 -1,-0.3 -0.955 74.1-141.1-130.0 115.1 -48.7 -27.1 -1.1 24 24 A P > - 0 0 18 0, 0.0 3,-1.8 0, 0.0 28,-0.3 -0.437 39.5 -92.1 -70.0 145.6 -48.9 -29.9 -3.7 25 25 A K T 3 S+ 0 0 66 1,-0.2 30,-0.1 28,-0.1 3,-0.1 -0.299 115.5 36.5 -49.6 138.0 -46.8 -29.4 -6.9 26 26 A G T 3 S+ 0 0 47 26,-3.0 2,-0.3 1,-0.3 -1,-0.2 0.321 85.6 133.0 98.3 -6.0 -48.9 -27.7 -9.5 27 27 A S < - 0 0 21 -3,-1.8 25,-2.3 25,-0.2 -1,-0.3 -0.574 36.0-177.0 -79.3 136.4 -50.7 -25.4 -7.0 28 28 A R + 0 0 104 -2,-0.3 18,-2.1 23,-0.2 2,-0.4 0.617 69.5 87.6 -97.0 -24.5 -51.1 -21.7 -7.7 29 29 A N E S-I 45 0C 57 16,-0.2 2,-1.0 1,-0.1 16,-0.2 -0.620 78.3-139.7 -71.3 128.5 -52.8 -21.3 -4.3 30 30 A K E -I 44 0C 10 14,-3.0 13,-2.6 -2,-0.4 14,-1.4 -0.790 25.5-172.9 -94.4 99.3 -50.3 -20.7 -1.6 31 31 A Y E -I 42 0C 58 -2,-1.0 2,-0.3 11,-0.2 11,-0.2 -0.542 5.0-177.6 -87.6 157.6 -51.4 -22.8 1.4 32 32 A E E -I 41 0C 62 9,-2.4 9,-2.3 -2,-0.2 2,-0.4 -0.981 33.9-104.0-150.1 143.1 -49.9 -22.7 4.8 33 33 A L E -I 40 0C 7 -2,-0.3 2,-0.8 7,-0.2 7,-0.2 -0.572 32.1-133.0 -64.7 122.6 -50.4 -24.5 8.1 34 34 A D - 0 0 52 5,-2.5 5,-0.3 -2,-0.4 -1,-0.1 -0.712 16.4-163.9 -72.2 104.6 -52.3 -22.2 10.5 35 35 A K S S+ 0 0 82 -2,-0.8 -1,-0.2 1,-0.2 3,-0.1 0.571 85.7 71.9 -79.3 1.6 -50.1 -22.7 13.6 36 36 A K S S- 0 0 88 1,-0.2 2,-0.2 3,-0.1 -1,-0.2 0.983 123.6 -1.0 -60.9 -63.6 -52.9 -21.2 15.5 37 37 A T S S- 0 0 62 2,-0.1 -1,-0.2 -35,-0.0 -35,-0.1 -0.662 87.3-102.9-109.6 173.1 -54.7 -24.5 14.8 38 38 A G S S+ 0 0 11 -37,-0.3 2,-0.2 -2,-0.2 -3,-0.1 0.373 79.9 123.9 -71.9 10.9 -53.5 -27.4 12.8 39 39 A L - 0 0 106 -5,-0.3 -5,-2.5 -6,-0.1 2,-0.2 -0.449 67.0-112.9 -91.8 149.6 -55.6 -26.4 9.8 40 40 A L E -I 33 0C 57 -7,-0.2 2,-0.4 -2,-0.2 -7,-0.2 -0.498 39.2-171.0 -67.4 136.1 -54.6 -25.7 6.2 41 41 A K E -I 32 0C 104 -9,-2.3 -9,-2.4 -2,-0.2 2,-0.8 -0.981 29.4-116.3-129.5 143.9 -55.2 -22.0 5.4 42 42 A L E -I 31 0C 87 -2,-0.4 -11,-0.2 -11,-0.2 3,-0.1 -0.727 29.3-177.1 -74.5 109.8 -55.0 -20.1 2.1 43 43 A D E - 0 0 47 -13,-2.6 2,-0.3 -2,-0.8 -1,-0.2 0.965 61.6 -46.6 -72.6 -55.0 -52.2 -17.7 2.7 44 44 A R E -I 30 0C 57 -14,-1.4 -14,-3.0 -3,-0.2 2,-0.5 -0.969 49.6-103.8-161.2 172.4 -52.7 -16.1 -0.7 45 45 A V E -I 29 0C 63 -2,-0.3 -16,-0.2 -16,-0.2 -17,-0.0 -0.941 52.3-105.8 -99.2 128.2 -53.2 -16.8 -4.4 46 46 A L - 0 0 1 -18,-2.1 95,-0.1 -2,-0.5 94,-0.0 -0.255 22.1-133.7 -54.9 140.7 -49.9 -16.1 -6.3 47 47 A Y S S+ 0 0 129 93,-0.5 -1,-0.2 2,-0.1 94,-0.1 0.630 87.4 53.6 -73.2 -13.8 -50.2 -12.9 -8.2 48 48 A S S S- 0 0 10 92,-0.3 2,-2.5 -20,-0.1 -2,-0.0 -0.812 99.2-101.0-119.1 158.8 -48.8 -14.5 -11.3 49 49 A P S S+ 0 0 108 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.400 77.9 128.8 -77.7 64.6 -49.8 -17.6 -13.3 50 50 A F - 0 0 71 -2,-2.5 2,-0.3 -22,-0.1 -4,-0.1 -0.843 44.2-151.6-114.9 156.4 -47.0 -19.7 -11.7 51 51 A F - 0 0 102 -2,-0.3 -23,-0.2 -23,-0.0 -26,-0.1 -0.957 31.8 -95.2-127.9 147.9 -47.3 -23.0 -9.9 52 52 A Y - 0 0 0 -25,-2.3 -26,-3.0 -2,-0.3 -25,-0.2 -0.449 30.4-154.7 -59.4 125.6 -45.2 -24.6 -7.1 53 53 A P S S+ 0 0 7 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.483 74.4 33.1 -82.7 -4.9 -42.6 -26.8 -8.9 54 54 A V S S- 0 0 1 -30,-0.1 2,-0.5 21,-0.1 21,-0.2 -0.914 96.9 -90.1-143.4 159.9 -42.3 -29.1 -5.9 55 55 A D E - D 0 74B 0 19,-2.4 19,-3.4 -2,-0.3 2,-0.4 -0.743 56.4-155.9 -74.1 124.5 -44.4 -30.5 -3.1 56 56 A Y E +CD 23 73B 14 -33,-2.9 -34,-2.9 -2,-0.5 -33,-2.7 -0.888 30.2 113.0-120.1 130.0 -43.8 -27.7 -0.5 57 57 A G E -CD 21 72B 0 15,-2.9 15,-2.4 -2,-0.4 2,-0.3 -0.751 49.7 -78.0-162.0-153.2 -44.0 -27.9 3.3 58 58 A I E -CD 20 71B 3 -38,-2.3 -38,-3.2 13,-0.2 13,-0.2 -0.897 28.5-118.4-129.0 158.9 -42.3 -27.8 6.6 59 59 A I > - 0 0 0 11,-1.9 3,-0.7 -2,-0.3 11,-0.4 -0.878 43.7-114.0 -93.4 126.1 -40.2 -30.0 8.8 60 60 A P T 3 S+ 0 0 0 0, 0.0 -55,-0.2 0, 0.0 -56,-0.1 -0.203 93.3 15.8 -61.5 150.4 -42.1 -30.6 12.1 61 61 A Q T 3 S+ 0 0 34 -57,-2.4 2,-0.3 1,-0.2 109,-0.2 0.877 99.6 117.7 50.7 44.6 -40.5 -29.2 15.3 62 62 A T < - 0 0 0 -3,-0.7 2,-0.3 -58,-0.1 105,-0.2 -0.921 40.0-172.4-127.3 163.2 -38.2 -26.8 13.5 63 63 A W - 0 0 33 103,-1.6 107,-0.3 -2,-0.3 2,-0.3 -0.934 9.3-158.5-146.7 167.3 -37.9 -23.1 13.5 64 64 A Y > - 0 0 3 4,-0.7 3,-2.5 -2,-0.3 4,-0.2 -0.929 36.5 -92.5-150.4 169.4 -35.8 -20.7 11.5 65 65 A D T 3 S+ 0 0 70 1,-0.3 38,-0.1 -2,-0.3 37,-0.1 0.756 119.1 58.4 -54.1 -28.3 -34.2 -17.2 11.1 66 66 A D T 3 S- 0 0 25 36,-0.3 -1,-0.3 2,-0.2 37,-0.1 0.380 118.8-107.1 -89.9 4.9 -37.2 -16.0 9.3 67 67 A G S < S+ 0 0 35 -3,-2.5 -2,-0.1 1,-0.3 3,-0.0 0.781 87.3 98.9 77.5 27.2 -39.6 -16.8 12.2 68 68 A D S S- 0 0 61 -4,-0.2 -4,-0.7 1,-0.0 -1,-0.3 -0.917 85.1 -83.0-133.0 163.2 -41.2 -19.7 10.5 69 69 A P - 0 0 7 0, 0.0 2,-0.2 0, 0.0 -6,-0.2 -0.304 66.7 -85.0 -57.2 154.7 -40.8 -23.5 10.6 70 70 A F - 0 0 0 -11,-0.4 -11,-1.9 1,-0.1 2,-0.2 -0.501 49.7-123.0 -73.3 130.1 -37.9 -24.6 8.3 71 71 A D E -De 58 105B 11 33,-0.6 35,-2.5 -2,-0.2 2,-0.4 -0.466 26.6-170.5 -80.7 142.7 -39.1 -25.0 4.7 72 72 A I E -De 57 106B 0 -15,-2.4 -15,-2.9 33,-0.2 2,-0.5 -0.994 10.4-158.3-134.3 137.8 -38.7 -28.3 2.8 73 73 A M E -De 56 107B 0 33,-2.6 35,-2.7 -2,-0.4 2,-0.5 -0.974 11.8-164.1-115.2 121.1 -39.3 -29.0 -0.9 74 74 A V E -De 55 108B 0 -19,-3.4 -19,-2.4 -2,-0.5 2,-1.0 -0.922 17.9-133.5-111.6 128.6 -39.9 -32.6 -1.9 75 75 A I + 0 0 11 33,-2.4 2,-0.4 -2,-0.5 -21,-0.1 -0.708 35.2 173.3 -82.9 104.5 -39.6 -33.8 -5.4 76 76 A M - 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