==== 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 3R5V . COMPND 2 MOLECULE: TT-IPPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOCOCCUS THIOREDUCENS; . AUTHOR R.C.HUGHES,E.J.MEEHAN,L COATES,J.D.NG . 1047 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42658.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 740 70.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 4.1 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 . 92 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 102 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 18.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 6 0 0 0 0 0 0 0 0 6 0 0 0 0 3 3 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 1 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 78 0, 0.0 3,-0.1 0, 0.0 36,-0.0 0.000 360.0 360.0 360.0 124.9 83.3 34.2 8.6 2 2 A N >> - 0 0 19 1,-0.2 4,-1.9 34,-0.1 3,-1.2 -0.740 360.0-152.1 -82.2 113.9 80.9 36.1 10.9 3 3 A P H 3> S+ 0 0 5 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.785 91.7 63.4 -58.4 -31.3 79.1 38.6 8.6 4 4 A F H 34 S+ 0 0 2 1,-0.2 57,-2.1 2,-0.2 58,-0.1 0.855 114.8 31.0 -62.5 -35.7 78.5 41.0 11.5 5 5 A H H <4 S+ 0 0 55 -3,-1.2 -1,-0.2 55,-0.2 0, 0.0 0.699 119.6 52.9 -92.9 -24.0 82.3 41.5 11.9 6 6 A E H < S+ 0 0 101 -4,-1.9 2,-0.3 2,-0.1 -2,-0.2 0.810 94.2 73.9 -87.3 -32.9 83.3 41.0 8.2 7 7 A L S < S- 0 0 8 -4,-1.9 11,-0.0 -5,-0.2 -5,-0.0 -0.598 80.1-119.6 -86.4 143.3 81.1 43.5 6.4 8 8 A E - 0 0 127 -2,-0.3 10,-0.1 1,-0.1 53,-0.1 -0.341 32.1-108.6 -67.6 159.6 81.5 47.3 6.5 9 9 A P S S- 0 0 15 0, 0.0 9,-2.9 0, 0.0 -1,-0.1 0.795 84.7 -46.2 -63.4 -26.7 78.6 49.3 7.9 10 10 A G - 0 0 14 7,-0.3 3,-0.4 49,-0.1 7,-0.2 -0.931 49.2 -96.9 171.3 172.3 77.8 50.5 4.5 11 11 A P S S+ 0 0 67 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 0.656 116.8 12.9 -86.1 -18.4 79.0 52.0 1.2 12 12 A E B >> S-A 16 0A 127 4,-1.7 4,-2.1 -3,-0.1 3,-1.1 -0.364 99.9-131.9-154.0 60.7 78.2 55.6 1.9 13 13 A V T 34 S+ 0 0 54 -3,-0.4 4,-0.1 1,-0.3 -3,-0.1 -0.398 77.6 7.2 -70.2 141.3 77.5 55.9 5.6 14 14 A P T 34 S+ 0 0 22 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.973 129.7 52.3 -99.2 11.1 75.4 57.2 7.0 15 15 A E T <4 S+ 0 0 87 -3,-1.1 2,-0.4 1,-0.3 -2,-0.2 0.873 124.9 21.4 -68.7 -41.3 73.4 58.1 3.8 16 16 A V B < S+A 12 0A 26 -4,-2.1 -4,-1.7 73,-0.2 2,-0.3 -0.988 78.1 174.7-130.2 122.8 73.5 54.5 2.6 17 17 A V E -B 88 0B 0 71,-2.6 71,-3.1 -2,-0.4 2,-0.5 -0.801 32.7-109.3-118.8 163.0 74.1 51.6 5.0 18 18 A Y E -B 87 0B 36 -9,-2.9 2,-0.6 -2,-0.3 69,-0.2 -0.822 24.8-159.3 -88.5 130.4 74.1 47.8 4.7 19 19 A A E -B 86 0B 0 67,-2.8 67,-2.6 -2,-0.5 2,-0.8 -0.964 3.7-156.8-104.2 122.6 71.2 46.0 6.4 20 20 A L E -BC 85 58B 0 38,-3.0 38,-2.0 -2,-0.6 2,-0.2 -0.886 22.6-138.2 -96.9 105.5 72.0 42.4 7.1 21 21 A I E + C 0 57B 0 63,-2.5 62,-3.5 -2,-0.8 63,-0.3 -0.446 34.5 166.0 -75.8 131.3 68.5 40.8 7.3 22 22 A E E S+ 0 0 18 34,-3.0 35,-0.2 1,-0.3 -1,-0.2 0.721 71.3 32.9-104.1 -36.7 67.7 38.3 10.0 23 23 A I E S- C 0 56B 0 33,-2.6 33,-3.0 58,-0.1 -1,-0.3 -0.966 74.3-142.1-130.8 115.0 63.9 38.1 9.9 24 24 A P > - 0 0 2 0, 0.0 3,-1.7 0, 0.0 28,-0.3 -0.456 38.5 -89.1 -73.0 148.7 61.8 38.5 6.8 25 25 A K T 3 S+ 0 0 86 1,-0.2 30,-0.1 28,-0.1 3,-0.1 -0.275 114.8 35.2 -49.9 137.0 58.5 40.4 6.9 26 26 A G T 3 S+ 0 0 39 26,-2.6 2,-0.3 1,-0.3 -1,-0.2 0.316 85.6 131.9 98.1 -7.2 55.7 37.9 7.7 27 27 A S < - 0 0 7 -3,-1.7 25,-2.2 25,-0.2 -1,-0.3 -0.605 37.3-175.4 -82.6 135.9 57.7 35.7 10.0 28 28 A R + 0 0 51 -2,-0.3 18,-2.2 23,-0.2 2,-0.4 0.601 69.8 88.1 -95.4 -21.3 56.4 34.6 13.4 29 29 A N E S-K 45 0C 1 16,-0.2 2,-0.7 753,-0.1 16,-0.2 -0.646 75.7-142.6 -74.7 131.6 59.8 32.9 14.1 30 30 A K E -K 44 0C 37 14,-1.6 13,-2.7 -2,-0.4 14,-1.1 -0.878 22.5-170.4 -98.7 112.7 62.3 35.3 15.6 31 31 A Y E -K 42 0C 1 -2,-0.7 2,-0.3 11,-0.2 11,-0.2 -0.706 7.9-178.0-101.2 154.9 65.8 34.6 14.3 32 32 A E E -K 41 0C 57 9,-2.5 9,-2.8 -2,-0.3 2,-0.5 -0.951 35.0 -99.6-141.8 161.4 69.1 36.0 15.4 33 33 A L E -K 40 0C 4 -2,-0.3 2,-0.9 7,-0.2 7,-0.2 -0.739 33.7-125.2 -82.3 122.9 72.7 35.6 14.2 34 34 A D > - 0 0 33 5,-3.1 4,-3.1 -2,-0.5 5,-0.3 -0.611 21.0-151.0 -63.9 104.0 74.7 33.1 16.3 35 35 A K T 4 S+ 0 0 90 -2,-0.9 -1,-0.2 1,-0.2 -33,-0.1 0.408 89.3 56.8 -72.5 11.6 77.5 35.4 17.2 36 36 A K T 4 S+ 0 0 78 3,-0.1 -1,-0.2 0, 0.0 -34,-0.1 0.843 125.8 9.9 -97.4 -53.3 79.8 32.5 17.5 37 37 A T T 4 S- 0 0 20 -3,-0.2 -2,-0.2 2,-0.2 3,-0.1 0.563 91.3-122.3-106.1 -14.6 79.4 30.9 14.1 38 38 A G < + 0 0 8 -4,-3.1 2,-0.1 1,-0.3 -3,-0.1 0.486 67.1 135.6 82.2 2.9 77.5 33.5 12.1 39 39 A L - 0 0 23 -5,-0.3 -5,-3.1 1,-0.1 -1,-0.3 -0.474 64.8 -98.3 -78.3 155.2 74.8 30.9 11.4 40 40 A L E -K 33 0C 6 746,-0.5 748,-2.5 -7,-0.2 2,-0.4 -0.541 44.8-170.1 -70.9 136.0 71.1 31.8 11.7 41 41 A K E -Kl 32 788C 23 -9,-2.8 -9,-2.5 746,-0.2 2,-0.7 -0.979 26.9-117.1-130.1 142.1 69.6 30.6 15.0 42 42 A L E -K 31 0C 3 746,-2.8 748,-0.3 -2,-0.4 -11,-0.2 -0.705 28.2-178.8 -74.4 116.7 66.0 30.4 16.2 43 43 A D E - 0 0 24 -13,-2.7 2,-0.3 -2,-0.7 -1,-0.2 0.959 61.3 -43.3 -76.6 -63.6 65.7 32.8 19.2 44 44 A R E -K 30 0C 55 -14,-1.1 -14,-1.6 770,-0.0 2,-0.5 -0.962 49.3-108.1-168.7 147.7 62.1 32.1 20.0 45 45 A V E -K 29 0C 3 770,-2.1 -16,-0.2 -2,-0.3 -17,-0.0 -0.705 53.0-104.2 -76.8 126.5 58.7 31.6 18.4 46 46 A L - 0 0 2 -18,-2.2 95,-0.1 -2,-0.5 -1,-0.1 -0.278 22.9-135.1 -54.1 139.2 56.6 34.7 19.2 47 47 A Y S S+ 0 0 68 93,-0.4 -1,-0.2 2,-0.1 94,-0.1 0.654 86.9 53.4 -73.0 -15.4 54.1 33.8 21.9 48 48 A S S S- 0 0 16 92,-0.3 2,-2.3 -20,-0.1 -2,-0.0 -0.805 99.6-100.7-118.2 158.9 51.3 35.7 20.1 49 49 A P S S+ 0 0 119 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 -0.380 76.7 129.8 -80.8 62.0 50.1 35.3 16.5 50 50 A F - 0 0 58 -2,-2.3 2,-0.3 -22,-0.1 -4,-0.1 -0.643 43.4-152.4 -98.9 164.8 52.0 38.4 15.4 51 51 A F - 0 0 104 -2,-0.2 -23,-0.2 -23,-0.1 -26,-0.1 -0.989 32.5 -95.0-135.0 149.9 54.3 38.7 12.4 52 52 A Y - 0 0 0 -25,-2.2 -26,-2.6 -2,-0.3 -25,-0.2 -0.442 31.3-154.2 -60.1 124.3 57.3 41.0 11.8 53 53 A P S S+ 0 0 6 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.566 74.2 29.9 -83.0 -6.0 55.9 43.9 9.8 54 54 A V S S- 0 0 2 -30,-0.1 2,-0.5 21,-0.1 21,-0.2 -0.918 96.7 -89.0-141.7 161.7 59.2 44.8 8.2 55 55 A D E - D 0 74B 0 19,-2.0 19,-3.2 -2,-0.3 2,-0.4 -0.694 55.5-155.6 -73.0 127.8 62.3 42.9 7.1 56 56 A Y E +CD 23 73B 14 -33,-3.0 -34,-3.0 -2,-0.5 -33,-2.6 -0.894 30.1 114.3-120.7 133.6 64.4 43.1 10.3 57 57 A G E -CD 21 72B 0 15,-2.7 15,-2.7 -2,-0.4 2,-0.3 -0.809 48.3 -80.2-163.8-151.1 68.2 42.9 10.8 58 58 A I E -CD 20 71B 7 -38,-2.0 -38,-3.0 13,-0.3 13,-0.2 -0.883 27.3-117.5-132.4 157.8 71.3 44.6 11.9 59 59 A I > - 0 0 0 11,-2.1 3,-0.7 -2,-0.3 11,-0.4 -0.889 43.4-118.2 -93.4 124.1 73.9 47.1 10.6 60 60 A P T 3 S+ 0 0 0 0, 0.0 -55,-0.2 0, 0.0 -42,-0.1 -0.229 90.9 18.4 -62.1 152.0 77.3 45.3 10.5 61 61 A Q T 3 S+ 0 0 45 -57,-2.1 2,-0.3 1,-0.2 109,-0.2 0.854 98.3 119.0 54.5 40.5 80.2 46.6 12.6 62 62 A T < - 0 0 0 -3,-0.7 2,-0.3 -58,-0.1 -1,-0.2 -0.919 41.8-168.5-125.9 159.2 77.9 48.6 14.9 63 63 A W - 0 0 36 103,-1.5 106,-0.3 -2,-0.3 107,-0.3 -0.988 10.4-160.1-145.2 141.0 77.3 48.4 18.6 64 64 A Y > - 0 0 3 4,-2.3 3,-2.1 -2,-0.3 4,-0.3 -0.697 36.1 -95.3-124.0 173.9 74.6 50.1 20.6 65 65 A D T 3 S+ 0 0 80 1,-0.3 38,-0.1 -2,-0.2 37,-0.1 0.725 118.1 62.3 -61.0 -23.7 73.8 51.1 24.2 66 66 A D T 3 S- 0 0 35 36,-0.5 -1,-0.3 2,-0.2 37,-0.1 0.344 119.6-105.2 -87.6 8.0 71.8 47.9 24.8 67 67 A G S < S+ 0 0 35 -3,-2.1 -2,-0.1 1,-0.3 3,-0.0 0.832 88.0 87.9 77.0 33.6 74.9 45.7 24.2 68 68 A D S S- 0 0 69 -4,-0.3 -4,-2.3 3,-0.0 -1,-0.3 -0.942 86.9 -70.6-148.0 169.7 74.1 44.4 20.7 69 69 A P - 0 0 6 0, 0.0 2,-0.3 0, 0.0 -6,-0.2 -0.280 66.1 -88.4 -58.9 153.0 74.5 45.4 17.1 70 70 A F - 0 0 0 -11,-0.4 -11,-2.1 1,-0.1 2,-0.2 -0.505 45.9-127.1 -69.7 126.1 72.4 48.3 16.0 71 71 A D E -De 58 105B 17 33,-0.6 35,-2.5 -2,-0.3 2,-0.4 -0.494 25.5-171.5 -73.8 148.6 68.9 47.2 14.8 72 72 A I E -De 57 106B 0 -15,-2.7 -15,-2.7 33,-0.2 2,-0.5 -0.996 11.8-156.9-143.2 139.1 67.5 48.2 11.4 73 73 A M E -De 56 107B 0 33,-3.1 35,-2.7 -2,-0.4 2,-0.5 -0.967 12.2-163.6-114.5 123.3 64.1 47.7 9.8 74 74 A V E -De 55 108B 0 -19,-3.2 -19,-2.0 -2,-0.5 2,-0.9 -0.925 16.7-135.0-112.9 129.8 63.8 47.8 6.1 75 75 A I + 0 0 17 33,-2.3 2,-0.4 -2,-0.5 -21,-0.1 -0.716 33.7 173.9 -82.6 107.8 60.5 48.3 4.2 76 76 A M - 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