==== 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 05-DEC-07 3BK2 . COMPND 2 MOLECULE: METAL DEPENDENT HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR I.L.DE LA SIERRA-GALLAY,L.ZIG,H.PUTZER . 549 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23481.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 405 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 61 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 65 11.8 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 . 2 0.4 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-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 . 47 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 147 26.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.3 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 1 0 0 1 2 0 1 2 4 1 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 3 3 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 PARALLEL BRIDGES PER LADDER . 2 0 2 2 3 2 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 . 0 2 1 0 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 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 7 A Q 0 0 190 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -39.4 -18.8 10.7 35.0 2 8 A D + 0 0 44 155,-0.1 426,-0.3 22,-0.0 2,-0.3 -0.320 360.0 171.7 -66.3 146.4 -18.1 14.4 35.3 3 9 A H - 0 0 40 424,-0.1 22,-0.6 425,-0.1 2,-0.4 -0.993 29.6-130.8-157.0 149.0 -14.5 15.6 34.9 4 10 A V E -AB 24 426A 0 422,-2.6 422,-3.1 -2,-0.3 2,-0.5 -0.816 20.8-146.9-100.0 141.0 -12.4 18.7 34.6 5 11 A E E -AB 23 425A 34 18,-3.0 18,-1.7 -2,-0.4 2,-0.5 -0.942 8.5-163.8-111.6 126.8 -9.9 19.0 31.8 6 12 A I E +AB 22 424A 0 418,-2.6 418,-2.9 -2,-0.5 16,-0.2 -0.946 9.3 179.9-111.2 125.0 -6.7 20.9 32.5 7 13 A I E -A 21 0A 0 14,-3.0 14,-2.5 -2,-0.5 2,-0.3 -0.868 11.7-159.1-131.1 99.5 -4.7 21.9 29.4 8 14 A P E +A 20 0A 0 0, 0.0 413,-3.9 0, 0.0 12,-0.2 -0.584 13.6 176.0 -76.4 135.6 -1.4 23.9 29.7 9 15 A L E S+ 0 0 0 10,-2.2 431,-0.4 1,-0.5 42,-0.3 0.427 72.7 0.4-114.6 -6.4 -0.4 25.8 26.6 10 16 A G E S+A 19 0A 0 9,-1.2 9,-1.7 40,-0.1 -1,-0.5 -0.922 107.2 53.7-174.1 151.9 2.6 27.4 28.1 11 17 A G S S+ 0 0 0 1,-0.3 381,-1.5 -2,-0.3 382,-0.6 0.383 73.9 114.1 97.6 -5.2 4.4 27.5 31.5 12 18 A X B S+h 393 0B 7 1,-0.2 408,-0.5 379,-0.2 -1,-0.3 -0.889 88.0 3.2-102.9 129.2 4.9 23.8 32.0 13 19 A G S S+ 0 0 30 380,-1.0 382,-0.4 -2,-0.5 381,-0.3 0.711 130.2 60.0 72.4 18.9 8.5 22.5 31.9 14 20 A E B S-I 393 0B 38 379,-0.7 379,-0.8 -3,-0.4 2,-0.6 -0.964 83.3-115.8-163.1 169.1 9.6 26.1 31.6 15 21 A I S S+ 0 0 49 -2,-0.3 2,-0.2 377,-0.2 -3,-0.1 -0.952 81.6 42.3-117.2 103.5 9.6 29.5 33.3 16 22 A G S S+ 0 0 4 -2,-0.6 20,-0.3 57,-0.1 -5,-0.2 -0.709 79.1 51.2 143.0 167.5 7.6 31.8 31.0 17 23 A K - 0 0 15 18,-2.6 2,-0.2 -2,-0.2 19,-0.2 0.810 68.5-166.1 35.1 54.2 4.6 32.3 28.7 18 24 A N + 0 0 2 55,-1.8 16,-3.2 17,-0.3 2,-0.3 -0.421 25.3 144.0 -70.4 133.1 2.1 31.0 31.3 19 25 A I E -A 10 0A 0 -9,-1.7 -10,-2.2 14,-0.2 -9,-1.2 -0.804 19.9-175.0-168.3 125.7 -1.4 30.1 30.1 20 26 A T E -AC 8 31A 4 11,-1.6 11,-2.9 12,-0.3 2,-0.4 -0.996 13.1-146.5-134.8 130.2 -3.5 27.3 31.4 21 27 A V E -AC 7 30A 0 -14,-2.5 -14,-3.0 -2,-0.4 2,-0.4 -0.808 11.2-169.1 -99.6 132.9 -6.9 26.2 30.1 22 28 A F E +AC 6 29A 0 7,-2.4 7,-1.8 -2,-0.4 2,-0.4 -0.949 10.6 179.7-118.0 141.0 -9.6 24.7 32.4 23 29 A R E -AC 5 28A 38 -18,-1.7 -18,-3.0 -2,-0.4 2,-0.4 -0.997 20.7-177.9-147.8 141.1 -12.7 23.1 31.1 24 30 A F E > S-AC 4 27A 2 3,-1.9 3,-2.4 -2,-0.4 2,-0.2 -0.988 73.4 -47.4-134.0 121.7 -15.8 21.4 32.3 25 31 A R T 3 S- 0 0 129 -22,-0.6 -20,-0.0 -2,-0.4 0, 0.0 -0.329 125.2 -19.5 53.0-113.0 -18.2 20.0 29.7 26 32 A D T 3 S+ 0 0 92 -2,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.075 115.5 94.3-113.7 25.3 -18.5 22.8 27.2 27 33 A E E < -C 24 0A 14 -3,-2.4 -3,-1.9 35,-0.0 2,-0.3 -0.969 50.2-174.0-122.3 125.6 -17.4 25.8 29.3 28 34 A I E -Cd 23 62A 0 33,-2.8 35,-4.0 -2,-0.5 36,-0.8 -0.868 10.6-178.9-118.2 147.6 -13.8 27.1 29.3 29 35 A F E -Cd 22 64A 0 -7,-1.8 -7,-2.4 -2,-0.3 2,-0.4 -0.980 19.4-140.5-139.3 146.0 -11.9 29.7 31.2 30 36 A V E -Cd 21 65A 0 34,-1.8 36,-3.5 -2,-0.3 2,-0.7 -0.913 1.9-145.9-113.8 139.1 -8.2 30.6 30.7 31 37 A L E -Cd 20 66A 2 -11,-2.9 -11,-1.6 -2,-0.4 36,-0.2 -0.894 64.7 -37.6-105.9 105.5 -5.7 31.4 33.4 32 38 A D - 0 0 3 34,-2.8 -12,-0.3 -2,-0.7 43,-0.2 0.216 46.4-139.8 67.3 170.1 -3.2 34.0 32.2 33 39 A G + 0 0 0 41,-3.1 44,-1.7 -14,-0.1 45,-1.0 -0.394 34.6 168.4-163.9 71.5 -1.6 34.5 28.8 34 40 A G - 0 0 0 -16,-3.2 39,-0.3 39,-0.6 2,-0.2 -0.184 26.3-132.2 -87.1 179.4 2.0 35.5 29.1 35 41 A L - 0 0 6 37,-1.8 -18,-2.6 14,-0.1 2,-0.4 -0.681 15.8-131.9-117.9 175.3 5.0 35.7 26.8 36 42 A A B -J 48 0C 12 12,-2.4 12,-2.9 -20,-0.3 -20,-0.1 -0.987 18.6-124.3-130.9 141.0 8.5 34.4 27.2 37 43 A F - 0 0 23 -2,-0.4 10,-0.2 10,-0.2 2,-0.1 -0.555 34.1-108.6 -81.2 152.2 11.6 36.4 26.6 38 44 A P - 0 0 9 0, 0.0 2,-0.2 0, 0.0 298,-0.1 -0.463 22.3-119.9 -82.5 153.5 14.2 35.0 24.1 39 45 A E > - 0 0 104 -2,-0.1 3,-1.2 1,-0.1 300,-0.1 -0.526 39.8 -97.4 -83.9 156.2 17.6 33.5 24.9 40 46 A E T 3 S+ 0 0 73 298,-0.3 -1,-0.1 1,-0.2 302,-0.0 -0.294 112.3 52.3 -66.3 163.7 20.6 35.1 23.4 41 47 A G T 3 S+ 0 0 75 -3,-0.1 -1,-0.2 1,-0.0 -2,-0.0 0.268 91.0 85.7 89.5 -15.3 21.8 33.4 20.3 42 48 A X S X S+ 0 0 37 -3,-1.2 3,-0.8 3,-0.1 -1,-0.0 -0.529 71.3 177.7-113.3 57.9 18.2 33.7 19.1 43 49 A P T 3 + 0 0 86 0, 0.0 2,-0.5 0, 0.0 3,-0.1 -0.165 57.0 33.3 -61.8 156.7 18.8 37.3 17.7 44 50 A G T 3 S+ 0 0 53 1,-0.2 402,-0.4 2,-0.0 2,-0.3 -0.199 90.7 110.2 89.7 -43.4 16.1 39.2 15.9 45 51 A V < - 0 0 11 -3,-0.8 400,-0.3 -2,-0.5 -1,-0.2 -0.494 43.0-177.2 -70.1 126.3 13.4 37.6 18.1 46 52 A D - 0 0 54 398,-3.2 2,-0.3 1,-0.3 399,-0.2 0.862 64.4 -13.7 -90.0 -42.5 11.8 40.1 20.5 47 53 A L E - K 0 444C 6 397,-1.9 397,-2.4 -10,-0.2 2,-0.4 -0.986 56.6-130.2-158.0 160.1 9.4 37.8 22.3 48 54 A L E -JK 36 443C 18 -12,-2.9 -12,-2.4 -2,-0.3 395,-0.2 -0.923 20.1-169.5-117.0 142.3 7.8 34.4 22.2 49 55 A I E - K 0 442C 0 393,-2.1 393,-2.1 -2,-0.4 -14,-0.1 -0.953 27.6-104.6-129.4 151.0 4.1 33.6 22.6 50 56 A P E - K 0 441C 0 0, 0.0 2,-0.4 0, 0.0 391,-0.3 -0.438 34.8-111.0 -74.2 147.8 2.3 30.3 23.1 51 57 A R - 0 0 80 389,-2.3 389,-0.3 -42,-0.3 3,-0.2 -0.647 28.8-170.2 -77.3 129.8 0.4 28.8 20.2 52 58 A V >> + 0 0 0 -2,-0.4 4,-2.0 1,-0.2 3,-0.7 -0.131 37.1 134.6-115.5 37.9 -3.3 29.0 21.0 53 59 A D H 3> S+ 0 0 54 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.881 74.4 55.7 -50.3 -43.2 -4.8 26.8 18.3 54 60 A Y H 3> S+ 0 0 12 384,-0.5 4,-1.7 1,-0.2 -1,-0.3 0.860 109.5 44.1 -60.9 -39.1 -7.0 25.1 20.8 55 61 A L H <4 S+ 0 0 0 -3,-0.7 -1,-0.2 2,-0.2 -2,-0.2 0.779 110.4 54.4 -78.2 -29.1 -8.5 28.3 22.0 56 62 A I H >< S+ 0 0 51 -4,-2.0 3,-0.9 2,-0.2 4,-0.2 0.926 111.8 45.9 -68.1 -43.3 -9.1 29.6 18.5 57 63 A E H 3< S+ 0 0 133 -4,-2.3 3,-0.3 1,-0.2 -2,-0.2 0.878 123.8 33.2 -65.4 -40.7 -10.9 26.5 17.7 58 64 A H T >X S+ 0 0 32 -4,-1.7 3,-2.6 -5,-0.2 4,-0.6 0.085 80.4 129.6-104.3 22.2 -13.0 26.5 20.9 59 65 A R G X4 + 0 0 124 -3,-0.9 3,-1.3 1,-0.3 -1,-0.2 0.830 68.4 55.7 -46.0 -43.8 -13.2 30.3 21.1 60 66 A H G 34 S+ 0 0 181 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.667 101.6 60.1 -68.9 -12.8 -17.0 30.4 21.6 61 67 A K G <4 S+ 0 0 55 -3,-2.6 -33,-2.8 -6,-0.2 2,-0.5 0.626 77.8 105.3 -87.2 -15.1 -16.6 28.1 24.6 62 68 A I E << +d 28 0A 6 -3,-1.3 -33,-0.2 -4,-0.6 3,-0.1 -0.549 43.2 179.4 -71.4 118.0 -14.4 30.5 26.6 63 69 A K E - 0 0 79 -35,-4.0 2,-0.3 -2,-0.5 69,-0.2 0.648 62.8 -11.8 -94.0 -17.1 -16.5 32.1 29.3 64 70 A A E -d 29 0A 1 -36,-0.8 -34,-1.8 28,-0.2 2,-0.5 -0.972 51.7-131.6-174.2 160.0 -13.7 34.3 30.8 65 71 A W E -de 30 94A 0 28,-2.8 30,-2.4 -2,-0.3 2,-0.5 -0.996 24.3-159.5-125.0 124.5 -10.1 35.0 31.0 66 72 A V E -de 31 95A 1 -36,-3.5 -34,-2.8 -2,-0.5 2,-0.5 -0.927 1.8-161.8-112.3 126.0 -8.5 35.3 34.5 67 73 A L - 0 0 3 28,-2.6 30,-0.5 -2,-0.5 3,-0.1 -0.919 7.3-166.7-110.9 123.3 -5.2 37.2 35.1 68 74 A T - 0 0 6 -2,-0.5 82,-2.1 1,-0.2 2,-0.3 0.754 67.0 -23.3 -77.7 -32.1 -3.2 36.5 38.3 69 75 A H - 0 0 0 80,-0.2 -1,-0.2 2,-0.1 80,-0.1 -0.966 64.9 -94.3-172.1 168.2 -0.8 39.5 38.1 70 76 A G + 0 0 0 77,-0.4 2,-0.1 -2,-0.3 5,-0.1 0.185 68.0 128.9 -82.9 15.1 1.0 41.9 35.8 71 77 A H >> - 0 0 8 1,-0.1 3,-2.3 2,-0.1 4,-1.6 -0.452 68.2-118.9 -69.5 143.0 4.3 40.1 35.0 72 78 A E H 3> S+ 0 0 4 1,-0.3 -37,-1.8 2,-0.2 4,-1.8 0.806 113.3 61.2 -53.0 -33.4 5.1 39.9 31.3 73 79 A D H 34 S+ 0 0 30 -39,-0.3 -55,-1.8 1,-0.2 -39,-0.6 0.245 113.0 38.2 -81.5 18.1 5.1 36.1 31.5 74 80 A H H <4 S+ 0 0 0 -3,-2.3 -41,-3.1 -41,-0.3 -2,-0.2 0.531 136.9 10.2-133.8 -26.1 1.4 36.3 32.6 75 81 A I H >< S+ 0 0 0 -4,-1.6 3,-0.7 -43,-0.2 -3,-0.2 0.383 98.8 96.1-133.8 -4.7 -0.1 39.1 30.5 76 82 A G T 3< S+ 0 0 2 -4,-1.8 -42,-0.2 -5,-0.5 -3,-0.1 0.713 84.6 50.7 -63.7 -22.7 2.6 39.9 28.0 77 83 A G T >> S+ 0 0 0 -44,-1.7 4,-2.9 -5,-0.3 3,-2.3 0.710 85.2 88.7 -88.6 -20.4 1.1 37.7 25.2 78 84 A L H <> S+ 0 0 0 -45,-1.0 4,-2.4 -3,-0.7 -1,-0.2 0.793 77.7 61.2 -46.8 -42.8 -2.5 39.1 25.4 79 85 A P H 34 S+ 0 0 4 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.747 120.0 31.0 -60.3 -18.9 -2.0 41.9 22.9 80 86 A F H <> S+ 0 0 32 -3,-2.3 4,-1.4 -4,-0.1 -2,-0.2 0.808 120.5 49.6-102.1 -46.3 -1.2 39.1 20.5 81 87 A L H X S+ 0 0 0 -4,-2.9 4,-1.5 1,-0.2 5,-0.2 0.883 104.5 56.7 -63.7 -44.6 -3.4 36.3 21.7 82 88 A L H >X>S+ 0 0 0 -4,-2.4 4,-3.2 1,-0.2 5,-1.0 0.943 108.3 45.4 -56.7 -53.4 -6.7 38.2 22.1 83 89 A P H 3>5S+ 0 0 41 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.895 112.2 54.2 -58.1 -38.4 -6.8 39.4 18.4 84 90 A X H 3<5S+ 0 0 67 -4,-1.4 -2,-0.2 1,-0.2 -3,-0.1 0.777 120.1 31.2 -64.5 -29.3 -5.9 35.8 17.3 85 91 A I H <<5S+ 0 0 6 -4,-1.5 -3,-0.2 -3,-0.7 -1,-0.2 0.862 137.5 14.2 -98.5 -45.1 -8.7 34.3 19.3 86 92 A F H <5S- 0 0 35 -4,-3.2 3,-0.3 1,-0.4 2,-0.3 0.594 95.8-126.0-109.1 -17.2 -11.6 36.9 19.3 87 93 A G << - 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