==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-JUL-04 1TWL . COMPND 2 MOLECULE: INORGANIC PYROPHOSPHATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; . AUTHOR W.ZHOU,W.TEMPEL,Z.-J.LIU,L.CHEN,L.-L.CLANCY KELLEY,B.D.DILLA . 171 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8499.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 118 69.0 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 . 46 26.9 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 1.2 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 . 16 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 18.1 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+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 1 0 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 . 2 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 2 A N > 0 0 32 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 125.0 63.9 30.1 16.3 2 3 A P H > + 0 0 37 0, 0.0 4,-1.4 0, 0.0 32,-0.1 0.816 360.0 62.7 -50.7 -31.7 63.3 26.9 14.3 3 4 A F H 4 S+ 0 0 2 1,-0.2 57,-1.2 2,-0.2 3,-0.1 0.977 114.8 27.5 -56.0 -56.8 67.1 26.6 14.7 4 5 A H H 4 S+ 0 0 74 30,-0.2 -1,-0.2 1,-0.2 30,-0.0 0.804 122.3 51.2 -77.4 -29.6 67.0 26.4 18.5 5 6 A D H < S+ 0 0 118 -4,-2.9 2,-0.3 2,-0.1 -1,-0.2 0.701 96.4 71.5 -89.6 -21.6 63.6 24.8 19.0 6 7 A L S < S- 0 0 49 -4,-1.4 11,-0.0 -5,-0.3 0, 0.0 -0.684 80.2-118.6 -96.7 151.7 63.7 21.8 16.6 7 8 A E - 0 0 23 -2,-0.3 10,-0.1 1,-0.1 53,-0.1 -0.474 37.0-104.9 -76.6 155.8 65.8 18.6 17.0 8 9 A P S S- 0 0 21 0, 0.0 9,-2.8 0, 0.0 -1,-0.1 0.780 87.7 -32.5 -54.0 -29.3 68.4 18.0 14.3 9 10 A G - 0 0 20 7,-0.3 3,-0.3 49,-0.1 7,-0.2 -0.978 52.0-104.7-177.9 166.0 66.2 15.3 12.7 10 11 A P S S+ 0 0 67 0, 0.0 6,-0.1 0, 0.0 -1,-0.1 0.651 119.1 8.9 -81.1 -17.2 63.7 12.5 13.2 11 12 A D B >> S-A 15 0A 98 4,-1.8 4,-1.9 -3,-0.1 3,-1.3 -0.266 99.9-134.5-158.6 57.1 66.5 9.8 12.6 12 13 A V T 34 S+ 0 0 51 1,-0.3 4,-0.1 -3,-0.3 -3,-0.1 -0.304 78.6 11.8 -64.4 145.0 69.8 11.5 12.5 13 14 A P T 34 S+ 0 0 22 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 -0.974 130.0 49.7 -95.1 8.0 72.0 11.1 10.7 14 15 A E T <4 S+ 0 0 87 -3,-1.3 2,-0.4 1,-0.3 -2,-0.2 0.916 126.6 20.5 -67.5 -46.5 70.0 9.1 8.2 15 16 A V B < S+A 11 0A 30 -4,-1.9 -4,-1.8 73,-0.2 -1,-0.3 -0.989 77.5 174.5-125.1 120.9 67.1 11.6 8.1 16 17 A V E -B 87 0B 0 71,-2.5 71,-3.2 -2,-0.4 2,-0.4 -0.730 31.8-111.9-109.8 165.2 67.7 15.2 9.2 17 18 A Y E -B 86 0B 61 -9,-2.8 2,-0.5 -2,-0.2 69,-0.2 -0.833 25.3-158.6 -89.8 139.6 65.6 18.3 9.1 18 19 A A E -B 85 0B 0 67,-2.1 67,-2.1 -2,-0.4 2,-0.8 -0.984 6.2-152.8-115.7 127.8 66.5 21.1 6.8 19 20 A I E -BC 84 57B 0 38,-3.3 38,-1.8 -2,-0.5 2,-0.3 -0.896 24.2-138.2 -95.6 110.5 65.2 24.6 7.5 20 21 A I E + C 0 56B 0 63,-2.6 62,-3.9 -2,-0.8 63,-0.3 -0.529 34.9 164.2 -79.5 130.2 65.1 26.2 4.1 21 22 A E E S+ 0 0 14 34,-3.0 35,-0.2 -2,-0.3 -1,-0.2 0.722 70.1 35.2-104.6 -42.4 66.3 29.8 3.8 22 23 A I E S- C 0 55B 0 33,-2.8 33,-3.1 58,-0.1 -1,-0.3 -0.959 75.7-140.4-127.0 112.2 66.8 30.2 0.1 23 24 A P > - 0 0 17 0, 0.0 3,-1.7 0, 0.0 28,-0.3 -0.429 39.5 -90.4 -65.9 143.7 64.6 28.6 -2.5 24 25 A K T 3 S+ 0 0 70 1,-0.2 30,-0.1 49,-0.1 50,-0.0 -0.296 115.8 34.9 -49.8 133.3 66.3 27.1 -5.6 25 26 A G T 3 S+ 0 0 47 26,-2.9 2,-0.3 1,-0.3 -1,-0.2 0.363 85.6 131.0 99.0 -2.5 66.4 29.9 -8.2 26 27 A S < - 0 0 22 -3,-1.7 25,-2.5 25,-0.2 -1,-0.3 -0.673 38.3-173.8 -87.7 135.8 66.9 32.9 -5.9 27 28 A R S S+ 0 0 103 -2,-0.3 18,-2.1 23,-0.2 2,-0.5 0.610 72.0 88.2 -88.6 -23.0 69.5 35.6 -6.5 28 29 A N E S-I 44 0C 60 16,-0.2 2,-1.0 23,-0.1 16,-0.2 -0.675 77.1-142.5 -76.1 123.0 68.5 37.1 -3.1 29 30 A K E -I 43 0C 27 14,-3.2 13,-2.1 -2,-0.5 14,-1.5 -0.785 22.8-171.9 -90.5 102.1 70.6 35.5 -0.3 30 31 A Y E -I 41 0C 62 -2,-1.0 2,-0.3 11,-0.2 11,-0.2 -0.726 4.3-167.9 -90.8 148.4 68.3 35.0 2.7 31 32 A E E -I 40 0C 29 9,-2.9 9,-2.9 -2,-0.3 2,-0.5 -0.980 25.5-118.8-131.0 146.2 69.5 33.9 6.1 32 33 A L E -I 39 0C 17 -2,-0.3 2,-0.6 7,-0.2 7,-0.2 -0.716 30.6-131.4 -75.5 126.0 67.6 32.7 9.2 33 34 A D > - 0 0 57 5,-3.1 4,-2.6 -2,-0.5 5,-0.3 -0.771 12.8-151.8 -80.7 121.0 68.4 35.1 12.1 34 35 A K T 4 S+ 0 0 39 -2,-0.6 -30,-0.2 2,-0.2 -1,-0.2 0.880 90.6 44.4 -63.2 -42.2 69.4 32.9 15.0 35 36 A K T 4 S+ 0 0 92 1,-0.1 -1,-0.2 -3,-0.1 -2,-0.0 0.956 126.7 27.1 -64.7 -55.2 68.3 35.4 17.7 36 37 A T T 4 S- 0 0 87 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.700 91.4-136.7 -86.8 -21.6 65.0 36.5 16.2 37 38 A G < + 0 0 11 -4,-2.6 2,-0.2 1,-0.3 -3,-0.1 0.616 62.4 126.0 70.8 14.5 64.1 33.4 14.2 38 39 A L - 0 0 116 -5,-0.3 -5,-3.1 -37,-0.1 2,-0.4 -0.647 68.1-102.4-101.7 159.9 63.0 35.6 11.3 39 40 A L E -I 32 0C 60 -2,-0.2 2,-0.4 -7,-0.2 -7,-0.2 -0.696 41.3-171.9 -78.1 128.2 64.2 35.6 7.6 40 41 A K E -I 31 0C 108 -9,-2.9 -9,-2.9 -2,-0.4 2,-0.9 -0.916 28.7-120.4-119.8 147.7 66.6 38.3 6.8 41 42 A L E -I 30 0C 79 -2,-0.4 -11,-0.2 -11,-0.2 3,-0.1 -0.803 28.5-178.9 -84.0 109.3 68.0 39.4 3.5 42 43 A D E - 0 0 62 -13,-2.1 2,-0.3 -2,-0.9 -1,-0.2 0.958 60.8 -39.0 -70.9 -55.7 71.7 38.9 4.0 43 44 A R E -I 29 0C 59 -14,-1.5 -14,-3.2 -3,-0.2 2,-0.5 -0.987 46.3-110.5-161.3 163.9 72.6 40.2 0.5 44 45 A V E -I 28 0C 68 -2,-0.3 -16,-0.2 -16,-0.2 -17,-0.0 -0.937 52.2-109.2 -94.0 125.9 71.7 40.4 -3.2 45 46 A L - 0 0 1 -18,-2.1 95,-0.1 -2,-0.5 4,-0.0 -0.321 19.6-132.9 -59.4 140.5 74.3 38.4 -5.0 46 47 A Y S S+ 0 0 133 93,-0.5 -1,-0.1 2,-0.1 94,-0.1 0.609 87.6 51.6 -73.8 -14.6 76.6 40.8 -7.0 47 48 A S S S- 0 0 10 92,-0.4 2,-2.8 -20,-0.1 -2,-0.1 -0.894 99.1 -99.3-122.7 158.0 76.3 38.6 -10.1 48 49 A P S S+ 0 0 108 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 -0.375 77.9 125.6 -77.9 65.1 73.3 37.2 -12.0 49 50 A F - 0 0 67 -2,-2.8 2,-0.3 90,-0.1 -4,-0.2 -0.861 45.1-150.8-116.3 157.3 73.6 33.8 -10.4 50 51 A F - 0 0 114 -2,-0.3 -23,-0.2 -23,-0.0 -26,-0.1 -0.957 32.1 -94.7-128.3 148.7 70.9 31.8 -8.6 51 52 A Y - 0 0 0 -25,-2.5 -26,-2.9 -2,-0.3 -25,-0.2 -0.437 31.8-152.7 -57.4 125.1 71.1 29.3 -5.8 52 53 A P S S+ 0 0 7 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.498 74.6 32.6 -81.0 -5.5 71.0 25.9 -7.7 53 54 A V S S- 0 0 0 21,-0.1 2,-0.5 -30,-0.1 21,-0.2 -0.920 98.8 -87.0-140.8 160.6 69.5 24.1 -4.7 54 55 A D E - D 0 73B 0 19,-2.3 19,-3.5 -2,-0.3 2,-0.4 -0.684 57.3-153.7 -69.5 121.2 67.1 24.7 -1.9 55 56 A Y E +CD 22 72B 14 -33,-3.1 -34,-3.0 -2,-0.5 -33,-2.8 -0.855 32.2 111.0-118.8 134.2 69.6 26.1 0.7 56 57 A G E -CD 20 71B 0 15,-2.5 15,-2.4 -2,-0.4 2,-0.3 -0.769 49.0 -84.1-169.3-155.3 69.3 26.1 4.5 57 58 A I E -CD 19 70B 6 -38,-1.8 -38,-3.3 13,-0.3 13,-0.2 -0.965 26.5-116.4-142.2 155.0 70.5 24.8 7.8 58 59 A I > - 0 0 0 11,-2.4 3,-0.6 -2,-0.3 11,-0.5 -0.815 40.6-113.7 -92.1 130.4 70.1 21.9 10.2 59 60 A P T 3 S+ 0 0 0 0, 0.0 -55,-0.2 0, 0.0 -56,-0.1 -0.287 93.6 15.2 -58.9 147.3 68.6 22.8 13.6 60 61 A R T 3 S+ 0 0 96 -57,-1.2 2,-0.3 1,-0.2 109,-0.2 0.876 95.4 123.1 53.7 47.6 70.9 22.4 16.6 61 62 A T < - 0 0 0 -3,-0.6 2,-0.4 108,-0.1 105,-0.2 -0.964 39.3-170.6-129.6 151.6 74.1 22.1 14.8 62 63 A W - 0 0 70 103,-1.8 2,-0.3 -2,-0.3 106,-0.3 -0.985 14.4-158.0-141.8 134.5 77.2 24.3 15.1 63 64 A Y B J 67 0D 16 4,-2.7 4,-0.9 -2,-0.4 99,-0.0 -0.895 360.0 360.0-124.0 148.2 80.0 23.9 12.6 64 65 A E 0 0 66 -2,-0.3 3,-0.1 2,-0.1 38,-0.1 0.217 360.0 360.0 29.7 360.0 83.7 24.7 12.6 65 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 66 67 A D 0 0 86 0, 0.0 -2,-0.1 0, 0.0 -4,-0.0 0.000 360.0 360.0 360.0 50.4 80.8 29.5 14.5 67 68 A D B -J 63 0D 112 -4,-0.9 -4,-2.7 -3,-0.1 3,-0.1 -0.975 360.0 -74.1-160.9 163.0 77.6 29.0 12.6 68 69 A P - 0 0 19 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.301 58.6 -98.0 -60.6 154.0 74.8 26.4 11.9 69 70 A F - 0 0 0 -11,-0.5 -11,-2.4 93,-0.1 2,-0.2 -0.645 42.6-128.7 -80.7 128.7 75.6 23.6 9.6 70 71 A D E -De 57 104B 23 33,-0.6 35,-2.4 -2,-0.4 2,-0.4 -0.458 22.0-167.1 -83.6 146.7 74.4 24.2 6.0 71 72 A I E -De 56 105B 0 -15,-2.4 -15,-2.5 33,-0.2 2,-0.5 -0.999 11.4-155.6-138.6 136.0 72.4 21.9 4.0 72 73 A M E -De 55 106B 0 33,-2.8 35,-2.8 -2,-0.4 2,-0.5 -0.961 14.6-163.9-108.5 121.0 71.5 21.9 0.3 73 74 A V E -De 54 107B 0 -19,-3.5 -19,-2.3 -2,-0.5 2,-0.8 -0.946 16.5-135.8-113.0 123.3 68.3 20.1 -0.6 74 75 A I + 0 0 16 33,-2.2 2,-0.4 -2,-0.5 -21,-0.1 -0.692 33.9 173.8 -79.4 111.2 67.7 19.1 -4.2 75 76 A M - 0 0 34 -2,-0.8 -2,-0.0 1,-0.2 -21,-0.0 -0.937 31.6-153.0-121.0 141.8 64.0 20.0 -4.8 76 77 A R S S+ 0 0 138 -2,-0.4 -1,-0.2 1,-0.3 36,-0.0 0.947 97.5 31.5 -78.4 -51.4 62.2 19.8 -8.1 77 78 A E S S- 0 0 156 1,-0.0 -1,-0.3 0, 0.0 -53,-0.0 -0.933 101.4-120.7-103.3 121.8 59.8 22.5 -7.2 78 79 A P - 0 0 47 0, 0.0 2,-0.1 0, 0.0 -4,-0.0 -0.205 24.4-134.0 -57.2 145.8 61.5 25.0 -4.8 79 80 A V - 0 0 24 -57,-0.1 3,-0.1 1,-0.1 -4,-0.0 -0.440 24.7 -95.3 -90.5 175.4 59.9 25.4 -1.3 80 81 A Y > - 0 0 183 -2,-0.1 3,-1.5 1,-0.1 -60,-0.2 -0.630 52.2 -84.2 -85.0 147.7 59.2 28.7 0.5 81 82 A P T 3 S+ 0 0 43 0, 0.0 -60,-0.2 0, 0.0 -1,-0.1 -0.275 115.3 26.7 -54.7 138.5 61.6 30.1 3.0 82 83 A L T 3 S+ 0 0 72 -62,-3.9 2,-0.3 1,-0.3 -61,-0.1 0.493 85.3 138.9 82.0 14.9 61.3 28.6 6.5 83 84 A T < - 0 0 51 -3,-1.5 -63,-2.6 -63,-0.3 2,-0.5 -0.676 49.2-133.6 -81.6 139.8 59.8 25.3 5.3 84 85 A I E -B 19 0B 80 -2,-0.3 2,-0.5 -65,-0.2 -65,-0.2 -0.860 22.1-169.9 -96.5 127.8 61.1 22.2 7.0 85 86 A I E -B 18 0B 16 -67,-2.1 -67,-2.1 -2,-0.5 2,-0.6 -0.971 24.1-132.9-115.8 125.2 62.1 19.3 4.8 86 87 A E E -B 17 0B 85 -2,-0.5 24,-2.5 -69,-0.2 25,-0.5 -0.686 42.0-171.2 -68.3 117.3 62.9 15.8 6.0 87 88 A A E -BF 16 109B 0 -71,-3.2 -71,-2.5 -2,-0.6 -14,-0.0 -0.900 26.0-142.9-122.8 142.9 66.2 15.3 4.1 88 89 A R E - F 0 108B 45 20,-3.7 20,-1.9 -2,-0.4 2,-0.2 -0.919 25.8-130.1-101.6 118.4 68.5 12.3 3.4 89 90 A P E + F 0 107B 0 0, 0.0 18,-0.3 0, 0.0 3,-0.1 -0.500 38.1 159.4 -67.5 132.3 72.2 13.2 3.3 90 91 A I E + 0 0 0 16,-3.0 31,-0.6 1,-0.3 65,-0.5 0.421 59.8 8.9-127.6 -6.9 73.9 11.8 0.2 91 92 A G E -GF 154 106B 0 15,-1.5 15,-2.2 64,-0.2 2,-0.4 -0.970 55.7-133.4-167.6 169.1 77.1 13.9 -0.1 92 93 A L E -GF 153 105B 2 61,-2.2 61,-2.4 -2,-0.3 2,-0.4 -0.965 14.2-150.0-143.0 120.8 79.3 16.6 1.4 93 94 A F E -GF 152 104B 0 11,-3.6 11,-2.2 -2,-0.4 2,-0.6 -0.765 12.6-155.6 -94.3 137.4 80.7 19.6 -0.4 94 95 A K E +G 151 0B 34 57,-2.9 56,-2.1 -2,-0.4 57,-1.8 -0.945 27.5 145.9-122.1 109.8 84.1 20.9 0.8 95 96 A M E -G 149 0B 0 -2,-0.6 7,-2.8 54,-0.3 2,-0.4 -0.928 35.2-143.1-136.5 160.7 85.0 24.4 0.3 96 97 A I E -GH 148 101B 40 52,-3.0 52,-2.7 -2,-0.3 2,-0.6 -0.999 12.7-163.0-124.9 124.6 87.0 27.0 2.1 97 98 A D E > S-GH 147 100B 25 3,-2.8 3,-1.4 -2,-0.4 50,-0.2 -0.945 75.0 -20.6-112.8 113.0 85.9 30.7 2.1 98 99 A S T 3 S- 0 0 72 48,-2.5 -1,-0.2 -2,-0.6 49,-0.1 0.960 129.1 -47.6 54.8 56.0 88.5 33.2 3.2 99 100 A G T 3 S+ 0 0 70 47,-0.3 2,-0.4 -3,-0.2 -1,-0.3 0.135 118.6 107.9 78.1 -21.8 90.6 30.7 5.0 100 101 A D E < S-H 97 0B 118 -3,-1.4 -3,-2.8 2,-0.0 -1,-0.1 -0.764 73.6-119.5 -96.3 131.5 87.6 29.1 6.9 101 102 A K E +H 96 0B 116 -2,-0.4 -5,-0.3 -5,-0.3 -7,-0.0 -0.452 30.9 179.8 -63.0 137.9 86.2 25.7 6.1 102 103 A D + 0 0 39 -7,-2.8 -1,-0.1 -2,-0.1 -6,-0.1 -0.491 9.0 179.9-145.4 62.2 82.6 26.1 5.0 103 104 A Y - 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