==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-DEC-10 3Q5V . COMPND 2 MOLECULE: TT-IPPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS THIOREDUCENS; . AUTHOR R.C.HUGHES,L.COATES,E.J.MEEHAN,J.D.NG . 354 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16587.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 241 68.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 10 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 88 24.9 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 . 4 1.1 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-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 . 31 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 62 17.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 0 2 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 . 4 1 2 4 2 3 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 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 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 0 213 0, 0.0 36,-0.1 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 5.6 1.7 -4.1 -6.0 2 2 A N >> - 0 0 9 34,-0.2 4,-1.7 1,-0.2 3,-1.4 -0.527 360.0-146.8 -68.7 117.3 3.6 -6.4 -8.4 3 3 A P H 3> S+ 0 0 34 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.784 93.5 68.3 -65.2 -23.5 0.8 -8.2 -10.2 4 4 A F H 34 S+ 0 0 11 1,-0.2 57,-2.2 2,-0.2 58,-0.1 0.879 112.9 32.0 -55.5 -38.6 2.8 -11.4 -10.5 5 5 A H H <4 S+ 0 0 55 -3,-1.4 -1,-0.2 55,-0.2 -3,-0.0 0.775 121.8 48.7 -89.9 -27.7 2.5 -11.7 -6.7 6 6 A E H < S+ 0 0 130 -4,-1.7 -2,-0.2 2,-0.1 -1,-0.1 0.873 94.8 74.5 -85.7 -43.4 -1.0 -10.2 -6.2 7 7 A L S < S- 0 0 40 -4,-2.2 -5,-0.0 -5,-0.2 11,-0.0 -0.407 83.7-116.3 -68.0 148.5 -3.1 -11.9 -8.9 8 8 A E - 0 0 116 1,-0.1 10,-0.1 -2,-0.1 53,-0.1 -0.437 29.0-109.0 -74.1 158.0 -4.2 -15.5 -8.4 9 9 A P S S- 0 0 13 0, 0.0 9,-2.7 0, 0.0 -1,-0.1 0.796 86.0 -41.2 -62.6 -26.5 -2.9 -18.2 -10.9 10 10 A G - 0 0 13 7,-0.3 3,-0.3 49,-0.1 7,-0.2 -0.951 48.3-102.9 175.5 170.1 -6.4 -18.4 -12.3 11 11 A P S S+ 0 0 70 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 0.682 117.0 14.1 -85.1 -19.2 -10.2 -18.6 -11.7 12 12 A E B >> S-A 16 0A 118 4,-1.7 4,-1.4 -3,-0.1 3,-1.3 -0.304 100.7-130.5-150.2 56.2 -10.5 -22.4 -12.3 13 13 A V T 34 S+ 0 0 59 -3,-0.3 4,-0.1 1,-0.3 -3,-0.1 -0.240 77.7 3.6 -67.3 143.2 -7.0 -23.8 -12.2 14 14 A P T 34 S+ 0 0 18 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.957 129.9 54.2 -95.9 8.5 -5.7 -25.7 -14.1 15 15 A E T <4 S+ 0 0 83 -3,-1.3 2,-0.4 1,-0.3 -2,-0.2 0.836 125.6 18.1 -68.4 -36.3 -8.6 -25.7 -16.6 16 16 A V B < S+A 12 0A 24 -4,-1.4 -4,-1.7 73,-0.2 -1,-0.3 -0.979 78.1 176.1-136.9 123.6 -8.6 -21.9 -16.8 17 17 A V E -B 88 0B 0 71,-2.6 71,-2.9 -2,-0.4 2,-0.5 -0.775 33.2-108.3-118.0 164.0 -5.7 -19.8 -15.8 18 18 A Y E -B 87 0B 55 -9,-2.7 2,-0.6 -2,-0.3 69,-0.2 -0.860 26.8-157.9 -88.5 130.3 -4.9 -16.1 -15.9 19 19 A A E -B 86 0B 0 67,-2.8 67,-2.3 -2,-0.5 2,-0.8 -0.945 2.4-156.9-104.2 120.0 -2.2 -15.2 -18.4 20 20 A L E -BC 85 58B 4 38,-3.1 38,-2.1 -2,-0.6 2,-0.3 -0.876 21.6-139.2 -96.5 106.5 -0.5 -11.9 -17.6 21 21 A I E + C 0 57B 0 63,-2.6 62,-3.5 -2,-0.8 63,-0.4 -0.503 34.0 166.3 -75.3 129.6 0.8 -10.8 -21.0 22 22 A E E S+ 0 0 16 34,-2.6 35,-0.2 -2,-0.3 -1,-0.2 0.716 71.2 36.6-101.6 -36.8 4.2 -9.2 -21.2 23 23 A I E S- C 0 56B 0 33,-2.9 33,-2.7 58,-0.1 -1,-0.2 -0.954 74.4-141.0-129.5 113.9 4.8 -9.3 -24.9 24 24 A P > - 0 0 17 0, 0.0 3,-1.8 0, 0.0 28,-0.3 -0.447 38.8 -92.8 -68.0 143.7 2.1 -8.7 -27.6 25 25 A K T 3 S+ 0 0 64 1,-0.2 30,-0.1 -2,-0.1 3,-0.1 -0.273 114.6 36.9 -47.1 138.5 2.3 -10.9 -30.7 26 26 A G T 3 S+ 0 0 48 26,-2.6 -1,-0.2 1,-0.3 2,-0.2 0.285 86.7 130.8 97.2 -7.0 4.3 -9.0 -33.4 27 27 A S < - 0 0 21 -3,-1.8 25,-2.4 25,-0.2 -1,-0.3 -0.532 37.7-176.5 -78.3 142.6 6.8 -7.5 -31.0 28 28 A R + 0 0 47 23,-0.2 18,-2.2 -2,-0.2 2,-0.4 0.504 69.3 88.9-101.1 -21.3 10.5 -7.7 -31.6 29 29 A N E S-I 45 0C 59 16,-0.2 2,-0.9 23,-0.0 16,-0.2 -0.685 77.0-141.0 -73.7 129.2 11.1 -5.9 -28.2 30 30 A K E -I 44 0C 25 14,-2.7 13,-2.6 -2,-0.4 14,-1.4 -0.838 25.3-173.9 -96.1 103.8 11.3 -8.6 -25.4 31 31 A Y E -I 42 0C 56 -2,-0.9 2,-0.3 11,-0.2 11,-0.2 -0.647 4.6-176.4 -92.1 153.6 9.5 -7.2 -22.4 32 32 A E E -I 41 0C 40 9,-2.4 9,-2.4 -2,-0.2 2,-0.5 -0.981 35.6 -98.9-144.0 159.7 9.3 -8.7 -19.0 33 33 A L E -I 40 0C 9 -2,-0.3 7,-0.2 7,-0.2 6,-0.1 -0.669 46.4-120.5 -75.5 120.2 7.6 -8.0 -15.7 34 34 A D > - 0 0 29 5,-2.4 4,-1.5 -2,-0.5 -1,-0.1 -0.395 15.7-137.8 -63.5 148.7 10.2 -6.3 -13.5 35 35 A K T 4 S+ 0 0 113 1,-0.2 -1,-0.1 2,-0.2 -33,-0.1 0.918 93.1 38.4 -83.0 -41.4 10.8 -8.2 -10.4 36 36 A K T 4 S+ 0 0 180 1,-0.1 -1,-0.2 3,-0.1 -34,-0.2 0.920 131.4 20.2 -71.0 -46.2 10.9 -5.5 -7.8 37 37 A T T 4 S- 0 0 71 2,-0.1 -2,-0.2 -36,-0.1 -1,-0.1 0.677 88.0-126.2-103.6 -21.5 8.2 -3.2 -9.0 38 38 A G < + 0 0 6 -4,-1.5 2,-0.2 1,-0.3 -3,-0.1 0.507 63.5 138.0 79.2 4.6 5.9 -5.1 -11.4 39 39 A L - 0 0 115 -6,-0.1 -5,-2.4 1,-0.1 -1,-0.3 -0.562 64.8 -99.4 -80.1 145.3 6.4 -2.5 -14.1 40 40 A L E -I 33 0C 56 -2,-0.2 2,-0.3 -7,-0.2 -7,-0.2 -0.418 47.2-171.9 -59.8 137.7 7.0 -3.6 -17.7 41 41 A K E -I 32 0C 97 -9,-2.4 -9,-2.4 -2,-0.1 2,-0.8 -0.979 29.3-116.9-132.3 144.1 10.7 -3.5 -18.5 42 42 A L E -I 31 0C 86 -2,-0.3 -11,-0.2 -11,-0.2 3,-0.1 -0.714 28.6-178.3 -74.3 113.4 12.6 -3.9 -21.7 43 43 A D E - 0 0 51 -13,-2.6 2,-0.3 -2,-0.8 -1,-0.2 0.947 62.8 -41.7 -75.1 -52.5 14.7 -7.1 -21.2 44 44 A R E -I 30 0C 59 -14,-1.4 -14,-2.7 -3,-0.1 2,-0.5 -0.965 49.9-107.3-158.0 168.9 16.3 -6.9 -24.7 45 45 A V E -I 29 0C 63 -2,-0.3 -16,-0.2 -16,-0.2 -3,-0.0 -0.950 53.9-105.4 -95.9 129.2 15.7 -6.1 -28.3 46 46 A L - 0 0 2 -18,-2.2 95,-0.1 -2,-0.5 94,-0.0 -0.293 22.2-133.4 -56.1 141.6 15.8 -9.5 -30.1 47 47 A Y S S+ 0 0 111 93,-0.5 -1,-0.2 2,-0.1 94,-0.1 0.593 87.4 52.7 -75.2 -11.6 19.1 -9.7 -32.0 48 48 A S S S- 0 0 0 92,-0.3 2,-2.5 -20,-0.1 264,-0.1 -0.851 98.9-100.9-122.0 158.0 17.3 -11.0 -35.2 49 49 A P S S+ 0 0 0 0, 0.0 181,-2.6 0, 0.0 2,-0.3 -0.420 77.6 128.8 -82.2 62.0 14.3 -9.6 -37.1 50 50 A F B -J 229 0D 2 -2,-2.5 2,-0.3 179,-0.2 179,-0.2 -0.837 44.7-150.1-109.8 157.5 11.9 -12.0 -35.5 51 51 A F - 0 0 30 177,-2.5 -23,-0.2 -2,-0.3 -26,-0.1 -0.923 31.4 -96.2-128.3 146.4 8.6 -11.3 -33.8 52 52 A Y - 0 0 0 -25,-2.4 -26,-2.6 -2,-0.3 -25,-0.2 -0.541 31.2-153.1 -58.6 127.2 6.8 -13.1 -31.0 53 53 A P S S+ 0 0 3 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.686 74.3 27.8 -77.8 -18.0 4.3 -15.4 -32.7 54 54 A V S S- 0 0 0 21,-0.1 2,-0.6 -30,-0.1 21,-0.2 -0.823 98.6 -84.2-136.6 162.8 1.9 -15.4 -29.8 55 55 A D E - D 0 74B 0 19,-2.4 19,-3.2 -2,-0.3 2,-0.4 -0.718 58.7-159.1 -73.0 117.7 0.9 -13.1 -26.9 56 56 A Y E +CD 23 73B 13 -33,-2.7 -33,-2.9 -2,-0.6 -34,-2.6 -0.836 29.6 105.4-116.3 135.0 3.5 -14.1 -24.4 57 57 A G E -CD 21 72B 0 15,-2.7 15,-2.4 -2,-0.4 2,-0.3 -0.771 52.2 -70.2-169.2-144.6 3.6 -13.8 -20.6 58 58 A I E -CD 20 71B 5 -38,-2.1 -38,-3.1 13,-0.3 13,-0.2 -0.899 28.2-117.9-134.1 156.7 3.4 -15.5 -17.3 59 59 A I > - 0 0 0 11,-1.9 3,-0.6 -2,-0.3 11,-0.4 -0.873 44.4-115.2 -92.8 123.7 1.0 -17.2 -15.0 60 60 A P T 3 S+ 0 0 0 0, 0.0 -55,-0.2 0, 0.0 -56,-0.1 -0.267 93.5 17.5 -58.2 153.4 0.7 -15.3 -11.7 61 61 A Q T 3 S+ 0 0 36 -57,-2.2 2,-0.3 1,-0.2 109,-0.2 0.910 99.8 119.4 48.4 48.9 1.9 -17.0 -8.5 62 62 A T < - 0 0 0 -3,-0.6 2,-0.3 108,-0.1 -1,-0.2 -0.954 38.2-176.4-131.8 159.0 3.9 -19.6 -10.4 63 63 A W - 0 0 45 103,-1.5 107,-0.3 -2,-0.3 106,-0.3 -0.961 11.4-157.7-147.4 158.7 7.5 -20.6 -10.4 64 64 A Y > - 0 0 4 4,-1.3 3,-2.2 -2,-0.3 4,-0.2 -0.834 36.8 -91.6-140.0 173.3 9.4 -23.1 -12.5 65 65 A D T 3 S+ 0 0 77 1,-0.3 38,-0.1 -2,-0.3 37,-0.1 0.707 119.1 61.5 -56.8 -25.4 12.5 -25.3 -12.7 66 66 A D T 3 S- 0 0 21 36,-0.3 -1,-0.3 2,-0.2 37,-0.1 0.341 117.8-107.9 -88.6 6.1 14.3 -22.6 -14.7 67 67 A G S < S+ 0 0 37 -3,-2.2 -2,-0.1 1,-0.3 3,-0.0 0.753 86.6 95.8 76.0 25.7 14.0 -20.1 -11.8 68 68 A D S S- 0 0 74 -4,-0.2 -4,-1.3 1,-0.0 -1,-0.3 -0.916 86.0 -78.1-134.3 163.8 11.4 -17.9 -13.4 69 69 A P - 0 0 25 0, 0.0 2,-0.3 0, 0.0 -6,-0.2 -0.288 67.8 -86.2 -54.0 149.3 7.6 -17.5 -13.4 70 70 A F - 0 0 2 -11,-0.4 -11,-1.9 1,-0.1 2,-0.2 -0.506 47.6-126.0 -71.8 126.3 5.9 -20.1 -15.5 71 71 A D E -De 58 105B 12 33,-0.6 35,-2.5 -2,-0.3 2,-0.4 -0.440 27.2-172.2 -77.6 140.9 5.8 -19.0 -19.2 72 72 A I E -De 57 106B 0 -15,-2.4 -15,-2.7 33,-0.2 2,-0.5 -0.998 11.0-158.9-136.4 137.9 2.4 -19.0 -21.1 73 73 A M E -De 56 107B 0 33,-2.9 35,-2.6 -2,-0.4 2,-0.5 -0.970 9.7-164.1-114.6 123.1 1.7 -18.3 -24.7 74 74 A V E -De 55 108B 0 -19,-3.2 -19,-2.4 -2,-0.5 2,-0.8 -0.939 17.8-134.0-112.8 127.2 -1.8 -17.2 -25.7 75 75 A I + 0 0 13 33,-2.4 2,-0.4 -2,-0.5 -21,-0.1 -0.705 35.4 173.7 -80.4 111.7 -3.0 -17.4 -29.3 76 76 A M - 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