==== 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 24-DEC-10 3Q4W . COMPND 2 MOLECULE: TT-IPPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS THIOREDUCENS; . AUTHOR R.C.HUGHES,E.J.MEEHAN,L COATES,J.D.NG . 175 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8652.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 120 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 25.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 17 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 17.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 1 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 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 1 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 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 0 159 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-179.5 0.6 3.5 30.1 2 2 A N > - 0 0 18 1,-0.1 4,-2.6 2,-0.0 3,-0.5 -0.907 360.0-165.7-112.1 104.6 -1.0 6.8 29.1 3 3 A P H > S+ 0 0 18 0, 0.0 4,-1.3 0, 0.0 -1,-0.1 0.815 84.7 58.2 -59.9 -36.0 1.3 8.7 26.6 4 4 A F H 4 S+ 0 0 0 1,-0.2 57,-2.1 2,-0.2 58,-0.1 0.927 119.7 26.5 -61.8 -44.3 -0.5 12.0 26.9 5 5 A H H 4 S+ 0 0 56 -3,-0.5 -1,-0.2 55,-0.1 30,-0.0 0.749 124.2 46.3 -92.0 -26.1 0.0 12.2 30.7 6 6 A E H < S+ 0 0 113 -4,-2.6 2,-0.4 2,-0.1 -2,-0.2 0.505 94.7 78.5-105.8 -4.5 3.2 10.2 31.3 7 7 A L S < S- 0 0 35 -4,-1.3 11,-0.0 -5,-0.3 0, 0.0 -0.863 80.7-120.2-100.4 139.3 5.5 11.5 28.5 8 8 A E - 0 0 126 -2,-0.4 10,-0.1 1,-0.1 53,-0.1 -0.323 28.7-109.5 -68.3 159.2 7.3 14.9 28.9 9 9 A P S S- 0 0 9 0, 0.0 9,-2.8 0, 0.0 -1,-0.1 0.795 86.2 -35.5 -63.3 -26.6 6.5 17.5 26.3 10 10 A G - 0 0 3 7,-0.3 3,-0.4 49,-0.1 7,-0.2 -0.964 47.8-107.4 178.1 166.9 10.0 17.1 24.8 11 11 A P S S+ 0 0 63 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 0.656 117.4 16.9 -83.0 -18.3 13.7 16.5 25.4 12 12 A E B >> S-A 16 0A 126 4,-1.7 4,-2.0 -3,-0.1 3,-1.3 -0.344 101.4-130.3-152.1 57.4 14.7 20.1 24.7 13 13 A V T 34 S+ 0 0 48 -3,-0.4 4,-0.1 1,-0.3 -3,-0.1 -0.311 79.4 3.0 -64.0 134.4 11.6 22.2 25.0 14 14 A P T 34 S+ 0 0 16 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.953 130.2 53.7-102.0 9.6 10.7 24.2 22.9 15 15 A E T <4 S+ 0 0 89 -3,-1.3 2,-0.4 1,-0.3 -2,-0.2 0.830 124.5 21.8 -68.9 -36.1 13.5 23.6 20.3 16 16 A V B < S+A 12 0A 22 -4,-2.0 -4,-1.7 73,-0.2 -1,-0.3 -0.982 77.0 175.0-135.7 123.2 12.8 19.9 20.2 17 17 A V E -B 88 0B 0 71,-2.6 71,-3.1 -2,-0.4 2,-0.5 -0.789 33.3-109.5-117.9 162.2 9.4 18.5 21.3 18 18 A Y E -B 87 0B 53 -9,-2.8 2,-0.6 -2,-0.3 69,-0.2 -0.841 26.8-159.8 -86.5 129.5 7.9 15.0 21.3 19 19 A A E -B 86 0B 0 67,-2.7 67,-2.4 -2,-0.5 2,-0.8 -0.967 2.9-157.8-105.6 119.8 5.2 14.5 18.8 20 20 A L E -BC 85 58B 4 38,-2.9 38,-2.3 -2,-0.6 2,-0.3 -0.890 22.7-138.4 -94.8 110.5 2.9 11.6 19.6 21 21 A I E + C 0 57B 0 63,-2.5 62,-3.5 -2,-0.8 63,-0.4 -0.543 33.1 168.3 -80.3 130.4 1.4 10.7 16.2 22 22 A E E S+ 0 0 13 34,-2.9 35,-0.2 -2,-0.3 -1,-0.2 0.744 71.3 34.7 -98.1 -43.0 -2.3 9.9 16.0 23 23 A I E S- C 0 56B 0 33,-2.6 33,-2.9 58,-0.1 -1,-0.2 -0.955 74.3-140.6-125.2 114.0 -2.9 10.0 12.2 24 24 A P > - 0 0 18 0, 0.0 3,-1.9 0, 0.0 28,-0.3 -0.443 40.1 -91.2 -66.2 144.2 -0.3 8.9 9.6 25 25 A K T 3 S+ 0 0 69 1,-0.2 30,-0.1 28,-0.1 3,-0.1 -0.298 115.2 37.2 -47.5 135.2 -0.1 11.1 6.4 26 26 A G T 3 S+ 0 0 49 26,-2.4 -1,-0.2 1,-0.3 2,-0.2 0.268 87.0 127.8 100.1 -9.6 -2.5 9.7 3.8 27 27 A S < - 0 0 22 -3,-1.9 25,-2.5 25,-0.2 -1,-0.3 -0.579 39.0-174.8 -80.3 142.3 -5.2 8.6 6.2 28 28 A R + 0 0 100 -2,-0.2 18,-2.2 23,-0.2 2,-0.4 0.555 66.8 93.4 -99.5 -20.5 -8.9 9.6 5.9 29 29 A N E S-I 45 0C 57 16,-0.2 2,-1.3 1,-0.1 16,-0.2 -0.612 76.8-137.3 -72.7 128.5 -9.7 8.0 9.2 30 30 A K E -I 44 0C 27 14,-2.8 13,-2.5 -2,-0.4 14,-0.9 -0.687 29.6-176.8 -92.1 86.6 -9.6 10.6 12.0 31 31 A Y E -I 42 0C 60 -2,-1.3 2,-0.3 11,-0.2 11,-0.2 -0.511 2.5-177.7 -79.8 152.0 -7.8 8.7 14.8 32 32 A E E -I 41 0C 30 9,-2.4 9,-2.6 -2,-0.2 2,-0.4 -0.991 34.5-104.5-145.9 150.8 -7.2 10.2 18.2 33 33 A L E -I 40 0C 3 -2,-0.3 2,-0.8 7,-0.2 7,-0.2 -0.642 36.7-128.2 -71.8 125.1 -5.5 9.2 21.4 34 34 A D > - 0 0 39 5,-3.1 4,-2.6 -2,-0.4 5,-0.2 -0.707 16.7-153.7 -74.6 110.9 -8.2 8.3 23.8 35 35 A K T 4 S+ 0 0 65 -2,-0.8 -1,-0.2 1,-0.2 -30,-0.1 0.695 88.3 52.2 -65.8 -18.2 -7.2 10.4 26.8 36 36 A K T 4 S+ 0 0 187 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.922 125.6 16.4 -82.1 -48.7 -8.9 8.0 29.2 37 37 A T T 4 S- 0 0 74 2,-0.2 -2,-0.2 -3,-0.1 3,-0.1 0.607 92.0-124.5-102.6 -18.6 -7.4 4.6 28.2 38 38 A G < + 0 0 9 -4,-2.6 2,-0.2 1,-0.3 -3,-0.1 0.517 69.4 127.8 79.9 5.6 -4.3 5.6 26.2 39 39 A L - 0 0 117 -5,-0.2 -5,-3.1 1,-0.1 -1,-0.3 -0.544 68.1-101.5 -89.0 157.5 -5.6 3.6 23.2 40 40 A L E -I 33 0C 56 -7,-0.2 2,-0.4 -2,-0.2 -7,-0.2 -0.621 42.6-168.8 -71.7 138.6 -6.1 4.8 19.7 41 41 A K E -I 32 0C 107 -9,-2.6 -9,-2.4 -2,-0.3 2,-0.9 -0.981 26.8-124.3-130.5 142.0 -9.7 5.5 18.8 42 42 A L E -I 31 0C 84 -2,-0.4 -11,-0.2 -11,-0.2 3,-0.1 -0.763 25.9-177.4 -78.6 106.8 -11.5 6.3 15.6 43 43 A D E - 0 0 70 -13,-2.5 2,-0.3 -2,-0.9 -1,-0.2 0.945 62.4 -47.9 -67.9 -47.3 -13.1 9.6 16.2 44 44 A R E -I 30 0C 42 -14,-0.9 -14,-2.8 -3,-0.2 2,-0.5 -0.960 52.2 -98.9-169.6 169.9 -14.8 9.7 12.8 45 45 A V E -I 29 0C 63 -2,-0.3 -16,-0.2 -16,-0.2 -3,-0.0 -0.930 52.5-103.9 -98.1 131.4 -14.2 9.1 9.1 46 46 A L - 0 0 1 -18,-2.2 95,-0.1 -2,-0.5 -18,-0.0 -0.272 24.3-133.4 -56.3 142.4 -13.7 12.4 7.3 47 47 A Y S S+ 0 0 128 93,-0.5 -1,-0.2 2,-0.1 94,-0.1 0.613 86.6 52.9 -77.2 -11.2 -16.8 13.3 5.4 48 48 A S S S- 0 0 10 92,-0.3 2,-2.5 -20,-0.1 -2,-0.0 -0.846 98.3-100.9-122.5 157.3 -14.9 14.2 2.2 49 49 A P S S+ 0 0 108 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.395 77.8 127.7 -80.7 64.6 -12.3 12.2 0.3 50 50 A F - 0 0 73 -2,-2.5 2,-0.3 90,-0.1 -4,-0.1 -0.834 44.9-150.3-113.5 155.2 -9.4 14.2 1.8 51 51 A F - 0 0 116 -2,-0.3 -23,-0.2 -23,-0.0 -26,-0.1 -0.960 31.1 -94.4-127.8 151.2 -6.3 12.8 3.5 52 52 A Y - 0 0 0 -25,-2.5 -26,-2.4 -2,-0.3 -25,-0.2 -0.430 30.5-156.3 -62.0 124.5 -4.1 14.1 6.3 53 53 A P S S+ 0 0 8 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.508 74.8 32.4 -81.8 -4.9 -1.2 15.9 4.5 54 54 A V S S- 0 0 1 21,-0.1 2,-0.5 -30,-0.1 21,-0.2 -0.902 98.3 -89.4-140.5 160.6 1.1 15.5 7.5 55 55 A D E - D 0 74B 0 19,-2.4 19,-3.2 -2,-0.3 2,-0.4 -0.720 58.2-155.7 -73.9 126.1 1.7 13.0 10.3 56 56 A Y E +CD 23 73B 7 -33,-2.9 -34,-2.9 -2,-0.5 -33,-2.6 -0.882 31.8 103.3-121.0 134.2 -0.7 14.5 12.8 57 57 A G E -CD 21 72B 0 15,-2.6 15,-2.2 -2,-0.4 2,-0.3 -0.771 52.1 -66.3-169.6-143.8 -0.8 14.2 16.6 58 58 A I E -CD 20 71B 4 -38,-2.3 -38,-2.9 13,-0.2 13,-0.2 -0.883 26.9-120.0-132.3 158.5 -0.2 15.9 19.9 59 59 A I > - 0 0 0 11,-1.6 3,-0.7 -2,-0.3 11,-0.4 -0.902 45.4-117.4 -92.7 125.0 2.5 17.2 22.1 60 60 A P T 3 S+ 0 0 0 0, 0.0 -55,-0.1 0, 0.0 -56,-0.1 -0.263 92.5 20.4 -61.4 153.7 2.3 15.3 25.4 61 61 A Q T 3 S+ 0 0 53 -57,-2.1 2,-0.3 1,-0.2 109,-0.2 0.874 100.0 115.5 53.0 43.7 1.6 17.2 28.6 62 62 A T < - 0 0 0 -3,-0.7 2,-0.3 108,-0.1 -1,-0.2 -0.900 43.3-167.5-129.3 163.8 0.0 20.1 26.8 63 63 A W - 0 0 34 103,-1.4 2,-0.3 -2,-0.3 107,-0.3 -0.955 6.4-167.1-146.2 162.7 -3.5 21.5 26.7 64 64 A Y > - 0 0 2 4,-0.9 3,-2.2 -2,-0.3 4,-0.4 -0.923 39.2 -88.2-152.5 172.1 -5.3 24.0 24.5 65 65 A D T 3 S+ 0 0 64 1,-0.3 38,-0.1 -2,-0.3 37,-0.1 0.668 117.2 60.5 -63.3 -23.1 -8.3 26.2 24.0 66 66 A D T 3 S- 0 0 38 36,-0.3 -1,-0.3 2,-0.2 37,-0.1 0.339 119.7-104.3 -86.7 7.1 -10.4 23.5 22.3 67 67 A G S < S+ 0 0 34 -3,-2.2 -2,-0.2 1,-0.3 -4,-0.0 0.878 90.0 92.2 75.1 38.0 -10.2 21.2 25.4 68 68 A D S S- 0 0 43 -4,-0.4 -4,-0.9 -33,-0.0 -1,-0.3 -0.951 85.6 -74.8-149.0 164.2 -7.6 18.9 23.9 69 69 A P - 0 0 6 0, 0.0 -6,-0.2 0, 0.0 2,-0.1 -0.255 68.2 -79.8 -58.9 154.9 -3.8 18.5 23.8 70 70 A F - 0 0 0 -11,-0.4 -11,-1.6 1,-0.1 2,-0.2 -0.348 50.5-119.9 -64.6 131.6 -1.9 20.9 21.5 71 71 A D E -De 58 105B 11 33,-0.6 35,-2.2 -13,-0.2 2,-0.4 -0.520 30.3-172.2 -77.6 137.2 -2.0 19.9 17.9 72 72 A I E -De 57 106B 0 -15,-2.2 -15,-2.6 -2,-0.2 2,-0.5 -0.993 12.8-157.9-134.7 139.5 1.2 19.1 16.0 73 73 A M E -De 56 107B 0 33,-3.1 35,-2.7 -2,-0.4 2,-0.5 -0.971 11.8-165.3-114.5 118.1 1.9 18.4 12.3 74 74 A V E -De 55 108B 0 -19,-3.2 -19,-2.4 -2,-0.5 2,-1.1 -0.921 18.4-134.5-110.4 128.0 5.1 16.6 11.5 75 75 A I + 0 0 15 33,-2.5 2,-0.4 -2,-0.5 -21,-0.1 -0.703 35.4 172.2 -81.9 100.9 6.4 16.5 7.9 76 76 A M - 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