==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-JAN-11 3Q9M . COMPND 2 MOLECULE: TT-IPPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS THIOREDUCENS; . AUTHOR R.C.HUGHES,E.J.MEEHAN,J.D.NG . 527 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20700.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 374 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 131 24.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 44 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 96 18.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.9 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 3 0 0 0 0 0 0 0 0 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 0 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 . 3 3 3 6 3 4 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 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 M 0 0 65 0, 0.0 3,-0.1 0, 0.0 212,-0.0 0.000 360.0 360.0 360.0 152.9 17.3 25.7 -29.8 2 2 A N > - 0 0 15 1,-0.2 4,-2.6 2,-0.1 3,-0.4 -0.768 360.0-167.0-125.2 105.5 15.3 22.8 -29.2 3 3 A P H > S+ 0 0 1 0, 0.0 4,-1.0 0, 0.0 -1,-0.2 0.766 81.4 57.8 -67.8 -25.6 17.7 20.9 -27.0 4 4 A F H 4 S+ 0 0 0 1,-0.2 57,-2.1 56,-0.2 58,-0.1 0.928 120.8 25.4 -67.1 -44.4 15.7 17.6 -27.2 5 5 A H H 4 S+ 0 0 58 -3,-0.4 -1,-0.2 30,-0.2 30,-0.0 0.731 125.9 45.4 -91.2 -24.5 15.9 17.4 -31.0 6 6 A E H < S+ 0 0 123 -4,-2.6 2,-0.4 2,-0.1 -2,-0.1 0.594 95.9 75.5-106.1 -10.3 19.1 19.3 -31.7 7 7 A L S < S- 0 0 19 -4,-1.0 11,-0.0 -5,-0.3 0, 0.0 -0.800 81.0-118.8-101.5 137.7 21.5 18.1 -29.2 8 8 A E - 0 0 97 -2,-0.4 10,-0.1 1,-0.1 53,-0.1 -0.250 30.7-106.8 -66.1 164.7 23.2 14.6 -29.6 9 9 A P S S- 0 0 15 0, 0.0 9,-2.8 0, 0.0 -1,-0.1 0.792 86.2 -36.7 -67.1 -25.4 22.6 12.1 -26.8 10 10 A G - 0 0 4 7,-0.3 3,-0.4 49,-0.1 7,-0.2 -0.966 49.1-105.4 177.4 168.8 26.1 12.5 -25.5 11 11 A P S S+ 0 0 60 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 0.647 117.4 19.1 -85.2 -16.0 29.8 13.0 -26.2 12 12 A E B >> S-A 16 0A 130 4,-1.7 4,-1.6 -3,-0.1 3,-1.4 -0.344 102.4-130.2-149.0 53.8 30.9 9.4 -25.5 13 13 A V T 34 S+ 0 0 55 -3,-0.4 4,-0.1 1,-0.3 -3,-0.1 -0.304 78.7 1.0 -63.4 136.7 27.7 7.4 -25.8 14 14 A P T 34 S+ 0 0 20 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.949 130.3 55.9-102.1 11.3 26.7 5.4 -23.7 15 15 A E T <4 S+ 0 0 85 -3,-1.4 2,-0.4 1,-0.3 -2,-0.2 0.843 123.6 19.9 -67.7 -36.4 29.6 5.9 -21.3 16 16 A V B < S+A 12 0A 22 -4,-1.6 -4,-1.7 73,-0.2 -1,-0.3 -0.986 78.0 176.5-135.6 125.4 29.0 9.6 -21.0 17 17 A V E -B 88 0B 0 71,-2.8 71,-3.1 -2,-0.4 2,-0.5 -0.791 32.5-109.5-119.4 162.0 25.6 11.1 -21.9 18 18 A Y E -B 87 0B 34 -9,-2.8 2,-0.6 -2,-0.3 69,-0.2 -0.830 26.6-158.5 -87.4 133.1 24.1 14.6 -21.8 19 19 A A E -B 86 0B 0 67,-2.6 67,-2.6 -2,-0.5 2,-0.8 -0.982 3.0-157.6-109.2 119.1 21.4 15.0 -19.2 20 20 A L E -BC 85 58B 0 38,-2.9 38,-2.4 -2,-0.6 2,-0.3 -0.895 22.9-139.6 -92.7 109.8 19.2 18.0 -19.9 21 21 A I E + C 0 57B 0 63,-2.6 62,-3.4 -2,-0.8 63,-0.3 -0.571 32.8 168.0 -79.1 133.1 17.8 18.7 -16.4 22 22 A E E S+ 0 0 8 34,-2.8 35,-0.2 -2,-0.3 -1,-0.2 0.717 70.5 36.8-100.9 -43.1 14.1 19.6 -16.1 23 23 A I E S- C 0 56B 0 33,-2.9 33,-2.8 58,-0.1 -1,-0.3 -0.960 74.5-140.2-123.3 115.2 13.6 19.4 -12.3 24 24 A P > - 0 0 3 0, 0.0 3,-1.9 0, 0.0 28,-0.3 -0.458 40.2 -92.1 -67.7 145.4 16.2 20.4 -9.7 25 25 A K T 3 S+ 0 0 72 1,-0.2 30,-0.1 -2,-0.1 3,-0.1 -0.305 115.0 36.6 -52.8 135.4 16.6 18.2 -6.7 26 26 A G T 3 S+ 0 0 43 26,-2.4 -1,-0.2 1,-0.4 2,-0.2 0.308 87.0 129.1 101.7 -10.8 14.2 19.5 -3.9 27 27 A S < - 0 0 6 -3,-1.9 25,-2.6 25,-0.2 -1,-0.4 -0.558 38.9-175.0 -78.0 142.6 11.4 20.6 -6.2 28 28 A R + 0 0 48 23,-0.2 18,-2.3 -2,-0.2 2,-0.4 0.502 67.9 92.6 -99.3 -18.3 7.7 19.7 -5.8 29 29 A N E S-K 45 0C 0 16,-0.2 2,-1.4 403,-0.1 16,-0.2 -0.646 76.6-139.6 -76.7 126.5 6.9 21.4 -9.1 30 30 A K E -K 44 0C 25 14,-2.8 13,-2.4 -2,-0.4 14,-0.9 -0.691 28.7-176.8 -92.6 82.5 7.0 18.8 -11.9 31 31 A Y E -K 42 0C 1 -2,-1.4 2,-0.3 11,-0.2 11,-0.2 -0.521 2.0-178.2 -73.9 154.9 8.7 20.9 -14.7 32 32 A E E -K 41 0C 38 9,-2.5 9,-2.3 -2,-0.2 2,-0.2 -0.989 33.2-103.0-153.7 143.0 9.2 19.4 -18.1 33 33 A L E -K 40 0C 3 -2,-0.3 2,-0.8 7,-0.2 7,-0.2 -0.435 31.6-132.5 -57.9 129.8 10.7 20.5 -21.4 34 34 A D > - 0 0 39 5,-2.9 4,-2.6 -2,-0.2 5,-0.3 -0.842 19.0-149.0 -82.9 114.1 8.0 21.4 -23.9 35 35 A K T 4 S+ 0 0 65 -2,-0.8 -30,-0.2 1,-0.2 -1,-0.1 0.695 87.9 48.1 -72.6 -11.3 9.3 19.4 -26.8 36 36 A K T 4 S+ 0 0 86 3,-0.1 -1,-0.2 1,-0.1 -3,-0.0 0.907 124.0 23.7 -92.5 -46.5 8.0 21.8 -29.4 37 37 A T T 4 S- 0 0 20 2,-0.2 -2,-0.2 -3,-0.1 3,-0.1 0.674 92.7-129.6 -93.8 -22.6 9.1 25.2 -28.1 38 38 A G < + 0 0 11 -4,-2.6 2,-0.2 1,-0.3 -3,-0.1 0.581 65.8 127.8 78.2 9.2 12.0 24.2 -26.0 39 39 A L - 0 0 19 -5,-0.3 -5,-2.9 1,-0.1 -1,-0.3 -0.598 66.9-102.8 -93.2 158.9 10.7 26.2 -23.0 40 40 A L E -Kl 33 437C 6 396,-0.5 398,-2.4 -7,-0.2 2,-0.4 -0.620 39.0-167.4 -75.7 141.4 10.1 24.8 -19.6 41 41 A K E -Kl 32 438C 28 -9,-2.3 -9,-2.5 -2,-0.3 2,-0.9 -0.966 26.1-123.3-127.2 144.1 6.6 24.0 -18.7 42 42 A L E -K 31 0C 3 396,-3.0 398,-0.4 -2,-0.4 -11,-0.2 -0.775 27.1-177.2 -80.1 108.8 4.9 23.3 -15.3 43 43 A D E - 0 0 46 -13,-2.4 2,-0.3 -2,-0.9 -1,-0.2 0.951 61.6 -46.0 -69.3 -48.3 3.3 19.9 -16.0 44 44 A R E -K 30 0C 21 -14,-0.9 -14,-2.8 -3,-0.2 2,-0.5 -0.956 51.3-101.7-167.1 169.4 1.8 19.7 -12.5 45 45 A V E -K 29 0C 3 420,-2.1 -16,-0.2 -2,-0.3 -3,-0.0 -0.929 52.1-104.6 -97.1 130.7 2.4 20.2 -8.9 46 46 A L - 0 0 0 -18,-2.3 95,-0.1 -2,-0.5 -18,-0.0 -0.290 23.4-133.7 -58.1 143.2 2.9 16.9 -7.1 47 47 A Y S S+ 0 0 68 93,-0.4 -1,-0.1 2,-0.1 94,-0.1 0.622 86.2 52.6 -76.4 -12.0 -0.1 16.0 -5.1 48 48 A S S S- 0 0 10 92,-0.3 2,-2.4 -20,-0.1 -2,-0.0 -0.826 98.2-100.2-122.5 159.0 1.9 15.0 -2.1 49 49 A P S S+ 0 0 110 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.431 78.1 127.2 -82.0 64.5 4.6 16.9 -0.1 50 50 A F - 0 0 69 -2,-2.4 2,-0.3 90,-0.1 -4,-0.1 -0.847 45.0-150.9-114.2 156.1 7.4 15.0 -1.8 51 51 A F - 0 0 113 -2,-0.3 -23,-0.2 -23,-0.0 -26,-0.1 -0.958 31.3 -95.0-128.9 151.6 10.4 16.4 -3.5 52 52 A Y - 0 0 0 -25,-2.6 -26,-2.4 -2,-0.3 -25,-0.2 -0.442 30.3-155.0 -64.3 128.1 12.5 15.1 -6.4 53 53 A P S S+ 0 0 8 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.529 74.9 30.4 -86.1 -2.9 15.4 13.3 -4.7 54 54 A V S S- 0 0 1 21,-0.1 2,-0.4 -30,-0.1 21,-0.2 -0.912 98.8 -86.7-141.5 160.9 17.7 13.8 -7.7 55 55 A D E - D 0 74B 0 19,-2.3 19,-3.1 -2,-0.3 2,-0.4 -0.688 56.7-153.5 -71.5 126.3 18.2 16.3 -10.5 56 56 A Y E +CD 23 73B 6 -33,-2.8 -33,-2.9 -2,-0.4 -34,-2.8 -0.909 32.5 109.6-119.3 131.2 15.7 15.0 -13.0 57 57 A G E -CD 21 72B 0 15,-2.7 15,-2.2 -2,-0.4 2,-0.3 -0.761 50.3 -75.5-165.1-150.0 15.6 15.3 -16.8 58 58 A I E -CD 20 71B 1 -38,-2.4 -38,-2.9 13,-0.2 13,-0.2 -0.886 26.1-120.0-131.6 159.0 16.0 13.7 -20.2 59 59 A I > - 0 0 0 11,-1.7 3,-0.7 -2,-0.3 11,-0.4 -0.898 44.8-115.9 -93.2 126.9 18.7 12.4 -22.5 60 60 A P T 3 S+ 0 0 0 0, 0.0 -56,-0.2 0, 0.0 -55,-0.1 -0.228 93.2 20.5 -59.0 153.4 18.5 14.4 -25.8 61 61 A Q T 3 S+ 0 0 54 -57,-2.1 2,-0.3 1,-0.2 109,-0.3 0.889 99.5 117.7 54.9 42.8 17.6 12.5 -29.0 62 62 A T < - 0 0 0 -3,-0.7 2,-0.3 108,-0.1 -1,-0.2 -0.924 41.5-169.8-128.8 163.0 16.0 9.6 -27.1 63 63 A W - 0 0 31 103,-1.6 2,-0.3 -2,-0.3 107,-0.2 -0.953 6.4-166.4-147.1 162.1 12.5 8.2 -27.0 64 64 A Y > - 0 0 1 4,-0.7 3,-2.1 -2,-0.3 4,-0.4 -0.932 39.0 -89.4-152.6 170.5 10.8 5.6 -24.8 65 65 A D T 3 S+ 0 0 66 1,-0.3 38,-0.1 -2,-0.3 37,-0.1 0.680 116.8 58.5 -62.8 -25.9 7.8 3.4 -24.3 66 66 A D T 3 S- 0 0 39 36,-0.3 -1,-0.3 2,-0.2 37,-0.1 0.287 120.4-101.4 -87.1 12.6 5.7 6.0 -22.4 67 67 A G S < S+ 0 0 41 -3,-2.1 -2,-0.1 1,-0.3 -4,-0.0 0.891 90.3 102.3 68.8 52.3 5.9 8.5 -25.2 68 68 A D S S- 0 0 34 -4,-0.4 -4,-0.7 1,-0.0 -1,-0.3 -0.927 80.7 -89.4-168.2 140.7 8.6 10.5 -23.6 69 69 A P - 0 0 2 0, 0.0 2,-0.2 0, 0.0 -6,-0.2 -0.231 67.6 -77.2 -60.9 155.6 12.3 11.0 -24.0 70 70 A F - 0 0 0 -11,-0.4 -11,-1.7 -7,-0.1 2,-0.3 -0.494 51.9-123.1 -61.5 131.8 14.3 8.6 -21.8 71 71 A D E -De 58 105B 3 33,-0.6 35,-2.2 -2,-0.2 2,-0.4 -0.545 28.0-170.0 -80.3 137.3 14.3 9.7 -18.1 72 72 A I E -De 57 106B 0 -15,-2.2 -15,-2.7 -2,-0.3 2,-0.5 -0.995 11.9-156.8-132.6 137.6 17.6 10.4 -16.4 73 73 A M E -De 56 107B 0 33,-3.1 35,-2.8 -2,-0.4 2,-0.5 -0.962 12.2-166.3-111.5 119.0 18.3 11.0 -12.7 74 74 A V E -De 55 108B 0 -19,-3.1 -19,-2.3 -2,-0.5 2,-0.9 -0.927 18.1-136.3-113.8 126.8 21.6 12.8 -11.9 75 75 A I + 0 0 16 33,-2.4 2,-0.4 -2,-0.5 -21,-0.1 -0.705 34.3 172.7 -81.0 105.9 23.0 12.9 -8.4 76 76 A M - 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