==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-SEP-08 3EES . COMPND 2 MOLECULE: PROBABLE PYROPHOSPHOHYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BDELLOVIBRIO BACTERIOVORUS; . AUTHOR S.A.MESSING,S.B.GABELLI,L.M.AMZEL . 259 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13338.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 71.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 22.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.5 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 . 26 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 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 PARALLEL BRIDGES PER LADDER . 0 4 4 0 2 0 1 1 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 4 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 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 20 A H 0 0 152 0, 0.0 76,-3.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 153.3 23.4 -21.3 1.2 2 21 A W E -a 77 0A 26 134,-0.6 134,-0.4 74,-0.2 76,-0.2 -0.932 360.0-160.8-118.7 143.5 23.6 -17.8 -0.4 3 22 A I E -a 78 0A 51 74,-2.6 76,-2.2 -2,-0.4 2,-0.4 -0.951 14.1-150.4-121.7 106.0 21.3 -16.0 -2.8 4 23 A P E -a 79 0A 2 0, 0.0 34,-2.1 0, 0.0 2,-0.3 -0.659 19.8-178.6 -75.8 135.2 22.9 -13.1 -4.7 5 24 A V E -aB 80 37A 32 74,-3.1 76,-2.8 -2,-0.4 2,-0.3 -0.942 15.4-149.3-135.9 146.6 20.5 -10.3 -5.7 6 25 A V E -aB 81 36A 1 30,-3.1 30,-1.8 -2,-0.3 2,-0.3 -0.907 12.8-177.0-119.0 147.3 20.8 -7.1 -7.6 7 26 A A E -aB 82 35A 8 74,-2.4 76,-2.6 -2,-0.3 2,-0.4 -0.994 14.1-140.1-141.9 146.9 18.9 -3.8 -7.2 8 27 A G E -a 83 0A 0 26,-2.5 2,-0.7 -2,-0.3 76,-0.2 -0.864 4.5-146.0-114.6 142.3 18.9 -0.5 -9.0 9 28 A F E +a 84 0A 5 74,-2.6 76,-2.9 -2,-0.4 2,-0.5 -0.936 23.9 179.0 -98.9 110.5 18.7 3.0 -7.9 10 29 A L E -a 85 0A 0 -2,-0.7 7,-2.1 7,-0.3 2,-0.3 -0.953 10.0-159.7-110.0 136.2 16.9 5.1 -10.5 11 30 A R E -D 16 0B 92 74,-0.6 2,-0.3 -2,-0.5 5,-0.2 -0.814 16.8-174.4-118.3 151.8 16.4 8.7 -9.8 12 31 A K E > S-D 15 0B 105 3,-1.8 3,-1.5 -2,-0.3 -2,-0.0 -0.855 80.2 -28.8-144.4 106.2 13.9 11.4 -11.2 13 32 A D T 3 S- 0 0 158 -2,-0.3 3,-0.1 1,-0.3 2,-0.1 0.887 127.6 -44.8 50.6 47.3 14.4 14.9 -10.0 14 33 A G T 3 S+ 0 0 40 1,-0.3 -1,-0.3 90,-0.1 89,-0.1 -0.132 120.3 109.0 91.7 -36.4 15.9 13.8 -6.7 15 34 A K E < -D 12 0B 78 -3,-1.5 -3,-1.8 89,-0.2 -1,-0.3 -0.118 59.7-138.4 -64.9 167.1 13.2 11.2 -6.2 16 35 A I E -DE 11 103B 0 87,-2.9 87,-2.7 -5,-0.2 2,-0.4 -0.955 16.4-109.7-133.3 148.8 13.9 7.4 -6.4 17 36 A L E + E 0 102B 0 -7,-2.1 2,-0.3 -2,-0.3 -7,-0.3 -0.662 35.7 172.9 -84.7 126.3 11.9 4.6 -8.0 18 37 A V E - E 0 101B 3 83,-2.5 83,-2.3 -2,-0.4 2,-0.4 -0.950 16.0-151.4-124.2 152.9 10.3 2.0 -5.8 19 38 A G E -FE 32 100B 0 13,-3.0 13,-2.5 -2,-0.3 2,-0.6 -0.950 13.6-132.7-121.8 144.0 7.9 -0.9 -6.8 20 39 A Q E -FE 31 99B 30 79,-2.6 78,-2.2 -2,-0.4 79,-0.8 -0.860 32.0-114.2 -95.8 123.5 5.2 -2.4 -4.6 21 40 A R - 0 0 47 9,-2.5 8,-2.5 -2,-0.6 76,-0.1 -0.302 38.6-109.8 -59.2 136.8 5.3 -6.2 -4.7 22 41 A P > - 0 0 27 0, 0.0 3,-1.2 0, 0.0 8,-0.2 0.045 43.8 -68.7 -64.0 172.1 2.2 -7.7 -6.4 23 42 A E T 3 S+ 0 0 156 1,-0.2 3,-0.1 5,-0.1 4,-0.0 -0.293 120.0 18.5 -60.4 145.8 -0.7 -9.7 -4.8 24 43 A N T 3 S+ 0 0 166 1,-0.2 -1,-0.2 -3,-0.1 2,-0.2 0.700 95.0 139.7 60.3 23.6 0.1 -13.2 -3.4 25 44 A N S X S- 0 0 38 -3,-1.2 3,-1.9 -4,-0.1 -1,-0.2 -0.576 70.7-108.5 -89.6 156.8 3.8 -12.2 -3.4 26 45 A S T 3 S+ 0 0 113 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 0.856 124.6 23.1 -51.9 -39.1 6.2 -13.2 -0.6 27 46 A L T > S- 0 0 53 3,-0.1 3,-2.6 -5,-0.1 -6,-0.4 -0.246 92.4-175.4-122.7 43.4 6.2 -9.5 0.5 28 47 A A T < S+ 0 0 45 -3,-1.9 -5,-0.1 1,-0.3 3,-0.1 -0.103 70.0 10.8 -40.8 124.0 2.9 -8.6 -1.1 29 48 A G T 3 S+ 0 0 13 -8,-2.5 -1,-0.3 1,-0.3 2,-0.2 0.334 97.5 121.6 86.7 -6.5 2.3 -4.8 -0.7 30 49 A Q < - 0 0 45 -3,-2.6 -9,-2.5 -8,-0.2 2,-0.4 -0.655 60.9-119.6 -93.8 151.6 5.8 -3.9 0.5 31 50 A W E +F 20 0B 18 81,-2.6 2,-0.3 -2,-0.2 -11,-0.2 -0.769 39.1 158.2-101.4 132.6 8.0 -1.4 -1.3 32 51 A E E -F 19 0B 25 -13,-2.5 -13,-3.0 -2,-0.4 3,-0.0 -0.884 44.3 -95.7-143.7 161.8 11.4 -2.2 -2.8 33 52 A F - 0 0 9 -2,-0.3 -15,-0.2 -15,-0.2 -24,-0.1 -0.634 55.9 -99.8 -75.7 145.0 14.0 -1.1 -5.4 34 53 A P S S+ 0 0 0 0, 0.0 -26,-2.5 0, 0.0 2,-0.3 -0.355 74.7 90.0 -67.5 151.3 13.6 -3.0 -8.7 35 54 A G E -B 7 0A 7 -28,-0.2 2,-0.3 16,-0.2 -28,-0.2 -0.982 43.3-159.1 159.9-156.7 15.9 -5.9 -9.4 36 55 A G E -B 6 0A 17 -30,-1.8 -30,-3.1 -2,-0.3 2,-0.1 -0.976 37.4 -30.1 172.3-165.9 16.1 -9.6 -8.8 37 56 A K E -B 5 0A 126 -2,-0.3 2,-0.5 -32,-0.2 -32,-0.2 -0.423 50.3-119.7 -78.8 147.2 18.4 -12.7 -8.6 38 57 A I - 0 0 7 -34,-2.1 2,-0.2 -2,-0.1 3,-0.1 -0.778 32.5-142.8 -79.6 127.1 21.6 -13.2 -10.5 39 58 A E > - 0 0 106 -2,-0.5 3,-2.0 4,-0.2 8,-0.1 -0.535 35.0 -75.8 -90.2 157.3 21.3 -16.3 -12.7 40 59 A N T 3 S+ 0 0 68 1,-0.2 -1,-0.1 -2,-0.2 3,-0.1 -0.245 119.4 16.1 -50.0 133.0 24.1 -18.8 -13.3 41 60 A G T 3 S+ 0 0 56 1,-0.3 -1,-0.2 -3,-0.1 2,-0.2 0.103 98.2 121.3 93.2 -23.2 26.7 -17.3 -15.7 42 61 A E < - 0 0 28 -3,-2.0 -1,-0.3 158,-0.1 -4,-0.0 -0.482 59.5-131.8 -80.1 144.2 25.6 -13.7 -15.4 43 62 A T > - 0 0 38 -2,-0.2 4,-2.2 1,-0.1 5,-0.2 -0.475 35.7-108.5 -73.8 158.0 27.6 -10.7 -14.3 44 63 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.903 122.1 51.8 -58.7 -35.7 25.7 -8.6 -11.7 45 64 A E H > S+ 0 0 53 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.864 108.3 50.4 -66.3 -38.9 25.3 -5.9 -14.3 46 65 A E H > S+ 0 0 109 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.905 111.2 49.3 -63.2 -42.4 23.8 -8.4 -16.8 47 66 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 -2,-0.2 0.909 112.5 47.1 -65.0 -43.3 21.4 -9.7 -14.2 48 67 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.894 110.4 51.0 -68.0 -40.4 20.3 -6.2 -13.3 49 68 A A H X S+ 0 0 23 -4,-2.3 4,-1.9 2,-0.2 11,-0.3 0.934 113.1 47.4 -61.5 -44.9 19.8 -5.0 -16.9 50 69 A R H X S+ 0 0 41 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.967 112.9 47.7 -58.4 -55.4 17.7 -8.1 -17.5 51 70 A E H X S+ 0 0 25 -4,-2.8 4,-3.1 1,-0.2 5,-0.3 0.868 109.4 52.9 -57.4 -40.5 15.6 -7.6 -14.4 52 71 A L H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 6,-1.0 0.878 112.8 45.3 -63.8 -37.3 15.0 -4.0 -15.1 53 72 A N H X S+ 0 0 57 -4,-1.9 4,-1.9 4,-0.2 -2,-0.2 0.948 116.7 44.9 -65.0 -49.0 13.7 -4.9 -18.6 54 73 A E H < S+ 0 0 99 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.890 124.5 33.8 -62.8 -40.8 11.6 -7.8 -17.2 55 74 A E H < S+ 0 0 11 -4,-3.1 40,-1.2 -5,-0.2 41,-0.9 0.846 135.1 19.2 -84.5 -35.9 10.2 -5.7 -14.3 56 75 A L H < S- 0 0 0 -4,-2.1 37,-1.9 -5,-0.3 -3,-0.2 0.521 90.5-122.3-118.6 -14.3 9.9 -2.2 -15.8 57 76 A G S < S+ 0 0 30 -4,-1.9 2,-0.3 -5,-0.4 -4,-0.2 0.656 72.0 122.7 73.1 17.5 10.0 -2.6 -19.6 58 77 A I - 0 0 0 -6,-1.0 2,-0.7 35,-0.1 -1,-0.3 -0.775 63.2-133.3-108.3 152.6 13.1 -0.3 -19.9 59 78 A E E -G 89 0C 109 30,-1.5 30,-2.2 -2,-0.3 2,-0.3 -0.930 37.6-173.8-101.7 108.6 16.5 -0.9 -21.3 60 79 A A E -G 88 0C 10 -2,-0.7 2,-0.5 -11,-0.3 28,-0.3 -0.772 26.1-136.9-105.6 145.0 18.9 0.4 -18.7 61 80 A E E -G 87 0C 126 26,-2.9 26,-0.6 -2,-0.3 2,-0.5 -0.862 29.8-129.0 -92.0 131.7 22.6 0.9 -18.6 62 81 A V - 0 0 35 -2,-0.5 23,-0.2 23,-0.1 3,-0.1 -0.735 30.4-170.2 -88.9 125.1 24.0 -0.3 -15.2 63 82 A G - 0 0 27 21,-2.3 22,-0.1 -2,-0.5 -1,-0.1 0.226 38.4 -21.7 -91.9-146.4 26.2 2.3 -13.5 64 83 A E - 0 0 117 19,-0.1 20,-2.7 1,-0.1 2,-0.4 -0.321 60.1-113.2 -72.7 140.3 28.5 2.2 -10.5 65 84 A L E +C 83 0A 22 18,-0.2 18,-0.2 130,-0.2 -1,-0.1 -0.609 38.4 173.8 -66.7 124.3 28.3 -0.3 -7.7 66 85 A K E - 0 0 87 16,-2.8 2,-0.3 -2,-0.4 128,-0.2 0.753 53.1 -2.4-107.0 -33.1 27.2 1.7 -4.6 67 86 A L E -C 82 0A 15 15,-1.2 15,-3.0 126,-0.1 2,-0.4 -0.989 44.6-156.2-162.7 148.9 26.6 -0.8 -1.8 68 87 A A E +C 81 0A 0 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.998 20.7 176.6-132.3 131.6 26.6 -4.5 -0.8 69 88 A C E -C 80 0A 4 11,-2.2 11,-2.8 -2,-0.4 2,-0.3 -0.953 14.4-152.1-130.8 151.2 24.5 -5.8 2.1 70 89 A T E +C 79 0A 17 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.893 12.1 179.2-114.1 149.5 23.9 -9.2 3.6 71 90 A H E -C 78 0A 25 7,-1.9 7,-2.9 -2,-0.3 2,-0.4 -0.974 17.2-137.5-139.5 160.6 20.9 -10.5 5.5 72 91 A S E -C 77 0A 47 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.919 15.5-173.8-117.7 140.5 20.1 -13.9 7.0 73 92 A Y E > S-C 76 0A 126 3,-3.0 3,-1.3 -2,-0.4 2,-0.3 -0.798 73.5 -67.0-124.3 84.5 16.9 -15.9 7.1 74 93 A G T 3 S- 0 0 63 -2,-0.4 -1,-0.1 1,-0.2 96,-0.0 -0.547 118.2 -9.3 64.6-127.4 18.0 -18.7 9.3 75 94 A D T 3 S+ 0 0 126 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.2 0.390 120.6 89.3 -85.8 4.2 20.6 -20.8 7.5 76 95 A V E < - 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