==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-OCT-03 1R61 . COMPND 2 MOLECULE: METAL-DEPENDENT HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR J.MADEROVA,D.BOREK,D.TOMCHICK,A.JOACHIMIAK,F.COLLART, . 410 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17494.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 247 60.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 17.1 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 1 0.2 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 . 34 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 35 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 0 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 3 3 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 . 0 0 7 0 1 4 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 . 2 0 1 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 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 A 0 0 159 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-179.8 -19.2 22.4 -2.0 2 0 A A - 0 0 91 203,-0.1 2,-0.2 1,-0.0 0, 0.0 0.860 360.0-101.0 85.3 116.1 -16.1 23.8 -4.0 3 1 A M - 0 0 61 1,-0.1 2,-0.5 202,-0.0 -1,-0.0 -0.356 27.1-156.9 -74.9 128.3 -13.8 26.7 -3.2 4 2 A K - 0 0 128 -2,-0.2 200,-2.2 2,-0.0 2,-0.5 -0.895 3.1-157.3-101.9 133.2 -14.1 30.2 -4.7 5 3 A V E -A 203 0A 33 -2,-0.5 2,-0.5 198,-0.2 198,-0.2 -0.937 5.2-158.9 -99.5 132.9 -11.1 32.5 -4.9 6 4 A Y E -A 202 0A 48 196,-3.2 196,-2.5 -2,-0.5 2,-0.6 -0.965 7.7-147.6-114.3 125.7 -11.9 36.2 -5.1 7 5 A D E +A 201 0A 47 -2,-0.5 194,-0.2 194,-0.2 -2,-0.0 -0.794 19.4 176.3 -87.4 123.5 -9.1 38.4 -6.5 8 6 A V + 0 0 0 192,-2.5 164,-2.1 -2,-0.6 2,-0.3 -0.008 39.6 110.2-118.9 32.2 -9.5 41.7 -4.8 9 7 A T - 0 0 6 162,-0.2 162,-0.1 191,-0.2 190,-0.1 -0.771 63.3-124.6-113.7 149.1 -6.5 43.5 -6.2 10 8 A A - 0 0 17 160,-0.3 40,-0.3 -2,-0.3 385,-0.2 -0.637 31.2-111.7 -89.6 149.2 -6.3 46.4 -8.7 11 9 A P - 0 0 46 0, 0.0 2,-0.5 0, 0.0 385,-0.2 -0.509 24.9-131.0 -77.7 155.1 -4.3 46.0 -11.9 12 10 A I B +i 396 0B 11 383,-2.6 385,-1.9 -2,-0.1 2,-0.3 -0.923 44.3 132.9-111.6 120.9 -1.1 48.0 -12.3 13 11 A Y > - 0 0 96 -2,-0.5 3,-1.8 383,-0.1 2,-0.3 -0.981 62.4 -84.7-158.2 155.5 -0.5 49.9 -15.6 14 12 A E T 3 S+ 0 0 122 -2,-0.3 14,-0.1 1,-0.2 12,-0.0 -0.486 119.3 32.9 -61.1 128.3 0.6 53.4 -16.8 15 13 A G T 3 S+ 0 0 58 1,-0.3 -1,-0.2 -2,-0.3 3,-0.1 0.506 89.6 137.2 101.9 0.1 -2.6 55.5 -16.7 16 14 A M < - 0 0 6 -3,-1.8 -1,-0.3 1,-0.1 2,-0.2 -0.351 66.7 -80.6 -72.6 158.3 -4.1 53.7 -13.8 17 15 A P + 0 0 43 0, 0.0 32,-0.3 0, 0.0 2,-0.3 -0.462 56.5 175.7 -56.6 129.7 -5.9 55.5 -10.9 18 16 A V > - 0 0 8 -2,-0.2 3,-2.9 30,-0.1 4,-0.1 -0.954 42.7 -67.1-138.0 160.0 -3.4 56.9 -8.4 19 17 A Y G > S- 0 0 63 -2,-0.3 3,-1.6 1,-0.3 6,-0.2 -0.151 117.2 -11.4 -53.3 122.1 -3.7 59.0 -5.3 20 18 A K G 3 S- 0 0 93 1,-0.3 -1,-0.3 98,-0.1 99,-0.0 0.628 110.3 -87.1 60.7 17.5 -4.9 62.5 -6.1 21 19 A N G < S+ 0 0 90 -3,-2.9 -1,-0.3 1,-0.2 -2,-0.2 0.629 73.8 167.1 63.9 14.1 -4.3 61.8 -9.8 22 20 A K X - 0 0 88 -3,-1.6 3,-1.6 1,-0.2 4,-0.3 -0.450 33.9-147.4 -68.4 123.7 -0.7 62.9 -9.4 23 21 A P G > S+ 0 0 92 0, 0.0 3,-1.7 0, 0.0 -1,-0.2 0.805 95.4 68.1 -60.3 -33.6 1.4 61.9 -12.5 24 22 A E G 3 S+ 0 0 134 1,-0.2 21,-0.1 -3,-0.0 -2,-0.1 0.825 94.7 62.0 -50.6 -32.6 4.5 61.4 -10.4 25 23 A K G < S+ 0 0 48 -3,-1.6 20,-0.5 -6,-0.2 -1,-0.2 0.592 79.4 107.0 -75.6 -8.9 2.6 58.5 -8.9 26 24 A Q S < S- 0 0 39 -3,-1.7 2,-0.1 -4,-0.3 -12,-0.1 -0.309 70.1-122.0 -72.2 149.2 2.3 56.5 -12.0 27 25 A P - 0 0 2 0, 0.0 2,-0.4 0, 0.0 17,-0.2 -0.531 22.3-148.2 -78.4 157.5 4.3 53.3 -12.6 28 26 A K E -J 43 0C 86 15,-2.1 15,-2.5 -2,-0.1 2,-0.4 -0.997 4.9-159.4-127.7 128.9 6.6 53.2 -15.8 29 27 A R E -J 42 0C 91 -2,-0.4 2,-0.4 13,-0.2 13,-0.2 -0.866 9.9-172.4 -96.5 136.8 7.4 50.0 -17.6 30 28 A T E -J 41 0C 83 11,-2.1 11,-2.8 -2,-0.4 2,-0.3 -0.999 4.9-167.4-132.3 140.4 10.5 50.0 -19.8 31 29 A T E -J 40 0C 54 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.828 14.2-167.0-121.3 150.1 11.4 47.1 -22.1 32 30 A I E -J 39 0C 99 7,-2.4 7,-2.2 -2,-0.3 2,-0.4 -0.987 14.3-152.2-129.3 149.7 14.4 45.9 -24.2 33 31 A T E -J 38 0C 79 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.976 14.0-178.3-125.8 131.7 14.2 43.2 -26.9 34 32 A N E > -J 37 0C 123 3,-2.8 3,-1.6 -2,-0.4 2,-0.4 -0.751 63.5 -71.5-127.2 88.2 16.9 40.8 -28.1 35 33 A G T 3 S- 0 0 52 -2,-0.4 -1,-0.1 1,-0.3 229,-0.0 -0.581 120.8 -3.1 63.5-120.1 15.6 38.7 -30.9 36 34 A Y T 3 S+ 0 0 80 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.3 0.638 120.5 91.0 -66.2 -21.7 13.1 36.2 -29.4 37 35 A V E < -J 34 0C 20 -3,-1.6 -3,-2.8 227,-0.1 2,-0.4 -0.637 52.7-174.0 -95.3 134.1 13.8 37.5 -25.9 38 36 A T E -J 33 0C 11 225,-2.3 2,-0.4 -2,-0.3 -5,-0.2 -0.964 5.3-179.0-134.4 119.4 11.8 40.3 -24.2 39 37 A E E -J 32 0C 48 -7,-2.2 -7,-2.4 -2,-0.4 2,-0.3 -0.952 2.8-173.4-131.9 135.1 12.8 41.8 -20.8 40 38 A S E -J 31 0C 0 -2,-0.4 212,-2.4 -9,-0.2 213,-0.4 -0.857 14.9-152.6-128.9 150.8 11.2 44.5 -18.8 41 39 A R E -JK 30 251C 46 -11,-2.8 -11,-2.1 -2,-0.3 2,-0.4 -0.924 11.5-150.2-115.4 154.2 11.6 46.6 -15.7 42 40 A I E -JK 29 250C 9 208,-2.6 208,-2.2 -2,-0.3 2,-0.6 -0.984 5.7-167.5-120.7 129.0 8.9 48.1 -13.6 43 41 A D E +JK 28 249C 37 -15,-2.5 -15,-2.1 -2,-0.4 2,-0.3 -0.974 28.1 158.5-112.1 116.3 9.4 51.4 -11.7 44 42 A M E - K 0 248C 2 204,-2.6 204,-2.5 -2,-0.6 2,-0.2 -0.996 46.4-104.9-143.4 149.3 6.6 51.9 -9.2 45 43 A D E > - K 0 247C 8 -20,-0.5 3,-2.1 -2,-0.3 202,-0.3 -0.475 32.7-129.3 -58.8 134.9 5.5 53.7 -6.1 46 44 A V T 3 S+ 0 0 0 200,-2.1 6,-0.2 199,-0.4 -1,-0.1 0.672 109.2 56.7 -65.7 -9.5 5.4 51.3 -3.2 47 45 A H T 3 S+ 0 0 30 199,-0.3 -1,-0.3 198,-0.3 4,-0.1 0.268 79.3 138.5-106.5 12.5 1.9 52.6 -2.5 48 46 A T S < S- 0 0 7 -3,-2.1 150,-0.3 2,-0.1 -30,-0.1 -0.321 70.3 -45.9 -57.0 130.7 0.6 51.8 -5.9 49 47 A G S S+ 0 0 4 -32,-0.3 2,-0.5 -2,-0.1 122,-0.1 -0.146 126.0 17.5 53.5-131.9 -2.9 50.3 -6.2 50 48 A T S S+ 0 0 5 -40,-0.3 148,-2.3 120,-0.2 2,-0.3 -0.601 90.0 149.7 -81.6 123.9 -3.5 47.5 -3.8 51 49 A H E -BC 169 197A 4 118,-2.6 118,-2.9 -2,-0.5 2,-0.4 -0.954 41.9-120.4-159.1 160.9 -0.9 47.8 -1.1 52 50 A I E -BC 168 196A 0 144,-2.5 144,-1.8 -2,-0.3 2,-0.4 -0.880 13.9-169.1-111.0 139.8 0.1 47.2 2.5 53 51 A D E -BC 167 195A 18 114,-3.1 114,-3.1 -2,-0.4 142,-0.2 -0.996 17.1-175.9-131.2 119.5 1.2 49.8 5.0 54 52 A A - 0 0 0 140,-2.6 112,-0.1 -2,-0.4 2,-0.1 -0.826 36.2 -85.0-114.0 152.9 2.6 48.4 8.2 55 53 A P > - 0 0 1 0, 0.0 3,-2.1 0, 0.0 4,-0.1 -0.387 40.6-122.0 -56.3 134.7 3.8 49.9 11.4 56 54 A L G > S+ 0 0 118 1,-0.3 3,-1.8 2,-0.2 -2,-0.0 0.735 106.1 69.6 -50.3 -31.7 7.4 50.9 11.1 57 55 A H G 3 S+ 0 0 107 1,-0.3 -1,-0.3 3,-0.1 3,-0.2 0.659 85.4 70.2 -68.5 -9.6 8.5 48.7 14.1 58 56 A M G < S+ 0 0 38 -3,-2.1 2,-0.3 1,-0.2 -1,-0.3 0.552 99.4 48.0 -84.3 -6.7 7.8 45.6 12.0 59 57 A V S < S- 0 0 11 -3,-1.8 2,-0.9 -4,-0.1 3,-0.3 -0.775 97.0-152.9-136.8 91.5 10.8 46.4 9.8 60 58 A E - 0 0 113 -2,-0.3 3,-0.1 -3,-0.2 -3,-0.1 -0.644 35.1 -35.9-118.8 80.1 13.3 47.0 12.3 61 59 A G S S- 0 0 61 -2,-0.9 2,-0.4 1,-0.3 -1,-0.2 0.976 113.3 -4.8 93.4 68.8 16.4 49.1 12.4 62 60 A G S S- 0 0 72 -3,-0.3 -1,-0.3 1,-0.2 -3,-0.0 -0.995 101.3 -75.1 131.1-139.1 18.4 49.2 9.1 63 61 A A > + 0 0 49 -2,-0.4 3,-1.4 -3,-0.1 129,-0.4 0.484 64.5 167.1-101.1 -44.6 17.2 47.0 6.3 64 62 A T T 3 S- 0 0 95 1,-0.2 127,-0.0 127,-0.1 -3,-0.0 -0.577 73.9 -68.3 59.2-142.2 18.5 43.6 7.7 65 63 A F T 3 S+ 0 0 117 -2,-0.2 -1,-0.2 2,-0.1 2,-0.2 -0.169 96.2 145.0-108.7 37.3 16.7 41.1 5.5 66 64 A E < + 0 0 76 -3,-1.4 126,-4.0 125,-0.1 2,-0.3 -0.440 21.6 170.2 -82.8 137.3 13.5 42.2 7.2 67 65 A T - 0 0 26 124,-0.2 124,-0.1 -2,-0.2 -7,-0.1 -0.933 49.8 -69.6-138.8 159.3 10.2 42.4 5.3 68 66 A I - 0 0 7 125,-0.4 2,-0.1 122,-0.4 -9,-0.1 -0.335 62.3-120.9 -53.8 126.3 6.6 42.9 6.3 69 67 A P - 0 0 48 0, 0.0 3,-0.3 0, 0.0 4,-0.3 -0.423 12.2-147.1 -79.3 152.6 5.7 39.7 8.2 70 68 A L > + 0 0 26 1,-0.2 4,-1.5 2,-0.1 115,-0.2 0.401 66.2 106.3 -98.9 -4.2 2.9 37.5 7.0 71 69 A N T 4 S+ 0 0 133 1,-0.2 -1,-0.2 2,-0.2 0, 0.0 0.798 98.7 23.6 -46.3 -40.2 1.4 36.1 10.3 72 70 A D T 4 S+ 0 0 57 -3,-0.3 -1,-0.2 1,-0.1 -2,-0.1 0.700 113.2 66.0-107.2 -22.4 -1.6 38.3 10.0 73 71 A L T 4 S+ 0 0 0 -4,-0.3 112,-2.7 1,-0.2 2,-0.6 0.630 101.8 58.3 -70.0 -15.1 -1.7 39.0 6.3 74 72 A V E < S+D 184 0A 19 -4,-1.5 110,-0.2 110,-0.2 -1,-0.2 -0.916 94.3 45.4-124.4 106.5 -2.5 35.3 5.8 75 73 A G E S-D 183 0A 4 108,-2.0 108,-3.1 -2,-0.6 -3,-0.1 -0.971 88.2 -16.6 154.2-167.2 -5.5 34.0 7.6 76 74 A P E +D 182 0A 84 0, 0.0 2,-0.3 0, 0.0 28,-0.3 -0.290 55.3 173.2 -71.4 145.0 -9.1 34.5 8.5 77 75 A C E -D 181 0A 4 104,-2.6 104,-2.2 26,-0.1 2,-0.5 -0.919 26.9-127.2-142.6 170.9 -10.8 37.8 8.0 78 76 A K E -De 180 105A 21 26,-2.1 28,-2.9 -2,-0.3 2,-0.5 -0.984 16.3-159.6-122.3 126.8 -14.2 39.4 8.2 79 77 A L E -De 179 106A 2 100,-3.1 100,-1.8 -2,-0.5 2,-0.4 -0.945 9.5-164.4-109.0 133.4 -15.6 41.5 5.4 80 78 A F E - 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