==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 25-MAY-99 1QHO . COMPND 2 MOLECULE: ALPHA-AMYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR Z.DAUTER,M.DAUTER,A.M.BRZOZOWSKI,S.CHRISTENSEN,T.V.BORCHERT, . 686 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22664.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 442 64.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 49 7.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 124 18.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 0.1 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 . 51 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 16.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 1 2 1 0 0 1 1 0 2 2 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 3 1 4 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 PARALLEL BRIDGES PER LADDER . 5 4 7 2 3 3 0 2 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 2 5 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 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 S > 0 0 24 0, 0.0 3,-0.9 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0-177.8 11.1 55.5 37.9 2 2 A S T 3 + 0 0 49 1,-0.2 3,-0.4 2,-0.1 121,-0.1 0.649 360.0 74.3 -78.8 -7.0 14.7 55.1 39.3 3 3 A S T 3 S+ 0 0 2 1,-0.2 -1,-0.2 3,-0.1 249,-0.0 0.725 80.3 70.8 -73.3 -24.9 15.9 57.5 36.7 4 4 A A S < S+ 0 0 2 -3,-0.9 2,-0.4 501,-0.1 -1,-0.2 0.844 102.7 33.2 -65.9 -41.2 14.5 60.6 38.4 5 5 A S - 0 0 12 -3,-0.4 3,-0.2 -4,-0.3 -1,-0.1 -0.973 48.2-179.0-120.4 136.9 16.8 60.8 41.4 6 6 A V > + 0 0 4 -2,-0.4 3,-2.0 1,-0.1 -1,-0.1 0.104 51.6 116.4-113.7 19.9 20.5 59.8 41.6 7 7 A K T 3 S+ 0 0 2 1,-0.3 -1,-0.1 349,-0.1 348,-0.0 0.774 79.7 44.1 -60.7 -26.1 20.8 60.6 45.3 8 8 A G T 3 S+ 0 0 12 -3,-0.2 -1,-0.3 392,-0.1 2,-0.2 0.260 104.9 92.2 -99.6 10.6 21.6 57.0 46.2 9 9 A D < - 0 0 18 -3,-2.0 2,-0.5 390,-0.1 57,-0.1 -0.572 65.5-138.7-104.8 166.0 24.0 56.5 43.3 10 10 A V - 0 0 1 55,-0.3 57,-2.3 -2,-0.2 58,-1.7 -0.997 25.8-147.8-115.0 123.1 27.6 56.7 42.4 11 11 A I E -ab 68 358A 1 346,-2.8 348,-2.9 -2,-0.5 2,-0.5 -0.723 7.6-160.7 -89.7 140.4 28.2 58.2 39.0 12 12 A Y E -ab 69 359A 0 56,-2.1 58,-2.9 -2,-0.3 2,-0.6 -0.983 8.8-147.3-126.3 117.7 31.2 57.0 37.0 13 13 A Q E -ab 70 360A 2 346,-2.4 348,-2.8 -2,-0.5 2,-0.5 -0.764 16.7-168.1 -92.6 116.4 32.4 59.3 34.1 14 14 A I E -a 71 0A 0 56,-2.8 58,-2.3 -2,-0.6 2,-1.0 -0.907 23.3-152.4-112.5 128.6 33.8 57.5 31.2 15 15 A I > - 0 0 0 -2,-0.5 3,-1.6 1,-0.2 4,-0.4 -0.794 26.3-151.2 -89.1 100.9 35.8 58.9 28.2 16 16 A I G >> S+ 0 0 0 -2,-1.0 3,-1.5 1,-0.3 4,-0.7 0.869 87.1 53.6 -48.0 -50.5 34.7 56.2 25.8 17 17 A D G 34 S+ 0 0 1 72,-0.5 32,-2.6 1,-0.2 -1,-0.3 0.720 114.4 43.5 -61.6 -19.8 37.7 56.2 23.5 18 18 A R G <4 S+ 0 0 0 -3,-1.6 361,-2.7 30,-0.2 -1,-0.2 0.263 102.7 66.4-110.7 13.1 40.0 55.7 26.5 19 19 A F T <4 S- 0 0 1 -3,-1.5 2,-0.3 -4,-0.4 -2,-0.1 0.899 108.6 -21.5-101.2 -69.1 38.2 53.1 28.6 20 20 A Y < - 0 0 81 -4,-0.7 30,-2.4 30,-0.3 2,-1.3 -0.962 44.2-139.6-152.6 130.6 38.1 49.7 26.8 21 21 A D + 0 0 38 -2,-0.3 3,-0.2 28,-0.3 28,-0.2 -0.714 32.2 165.1 -86.5 92.5 38.4 48.6 23.1 22 22 A G S S+ 0 0 17 -2,-1.3 2,-0.3 1,-0.3 -1,-0.2 0.567 70.8 33.6 -87.8 -9.4 35.6 46.0 23.1 23 23 A D > - 0 0 57 25,-0.4 3,-1.3 -3,-0.1 -1,-0.3 -0.802 60.7-172.0-145.3 100.5 35.5 45.8 19.3 24 24 A T G > S+ 0 0 100 -2,-0.3 3,-1.4 1,-0.2 4,-0.2 0.690 77.8 77.0 -71.7 -10.3 38.7 46.3 17.3 25 25 A T G 3 S+ 0 0 117 1,-0.3 -1,-0.2 2,-0.1 3,-0.2 0.609 92.0 50.2 -76.1 -13.0 36.8 46.3 14.0 26 26 A N G < S+ 0 0 17 -3,-1.3 -1,-0.3 77,-0.2 -2,-0.1 0.227 80.1 102.4-106.5 15.9 35.5 49.9 14.4 27 27 A N S < S+ 0 0 9 -3,-1.4 -1,-0.1 1,-0.3 -2,-0.1 0.831 96.9 13.4 -67.1 -31.5 39.0 51.3 15.3 28 28 A N S S- 0 0 49 -4,-0.2 -1,-0.3 -3,-0.2 5,-0.1 -0.521 80.9-171.9-148.0 70.8 39.5 52.9 11.8 29 29 A P > - 0 0 25 0, 0.0 3,-1.5 0, 0.0 6,-0.2 -0.349 33.2-122.1 -64.9 148.8 36.4 53.0 9.7 30 30 A A G > S+ 0 0 96 1,-0.3 3,-1.3 2,-0.2 0, 0.0 0.859 110.1 66.6 -58.7 -34.6 36.4 54.0 6.1 31 31 A K G 3 S+ 0 0 92 1,-0.3 -1,-0.3 71,-0.0 48,-0.0 0.785 123.0 14.0 -55.2 -35.5 34.0 56.9 6.9 32 32 A S G X S+ 0 0 2 -3,-1.5 3,-0.9 46,-0.0 -1,-0.3 -0.317 91.7 177.1-138.4 50.0 36.6 58.6 9.0 33 33 A Y T < + 0 0 170 -3,-1.3 -3,-0.1 1,-0.2 -5,-0.1 -0.265 57.2 30.1 -61.1 144.3 39.8 56.8 8.0 34 34 A G T 3 S+ 0 0 35 46,-0.1 -1,-0.2 2,-0.0 -6,-0.1 0.485 84.3 102.5 87.8 13.2 43.2 57.9 9.4 35 35 A L < + 0 0 3 -3,-0.9 11,-2.8 -6,-0.2 2,-0.4 0.360 59.5 97.3-107.6 8.7 42.1 59.2 12.8 36 36 A Y B -g 46 0B 56 9,-0.2 11,-0.2 11,-0.1 -8,-0.1 -0.769 51.8-164.8-104.4 136.8 43.3 56.1 14.8 37 37 A D > - 0 0 6 9,-2.8 3,-1.3 -2,-0.4 5,-0.1 -0.873 5.1-174.9-121.4 104.7 46.5 55.6 16.6 38 38 A P T 3 S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 9,-0.1 0.714 83.3 61.0 -68.6 -17.7 47.3 52.0 17.5 39 39 A T T 3 S- 0 0 90 3,-0.0 8,-0.1 1,-0.0 -2,-0.0 0.564 95.0-137.9 -87.5 -10.7 50.4 53.1 19.5 40 40 A K S < S+ 0 0 84 -3,-1.3 338,-0.1 6,-0.2 3,-0.1 0.872 75.4 108.3 51.5 47.4 48.5 55.2 22.0 41 41 A S + 0 0 70 1,-0.1 2,-0.8 0, 0.0 -1,-0.1 0.469 54.5 75.8-125.7 -11.5 51.3 57.9 21.7 42 42 A K S > S- 0 0 85 1,-0.1 3,-1.9 -5,-0.1 -1,-0.1 -0.880 71.7-159.1-105.1 100.3 49.4 60.6 19.8 43 43 A W T 3 S+ 0 0 77 -2,-0.8 -1,-0.1 1,-0.3 4,-0.1 0.544 82.1 47.4 -65.8 -15.4 47.2 62.0 22.6 44 44 A K T 3 S+ 0 0 64 41,-0.5 43,-1.9 2,-0.1 45,-0.5 0.191 94.4 91.4-110.8 15.6 44.5 63.6 20.5 45 45 A M S < S- 0 0 13 -3,-1.9 2,-0.3 41,-0.2 -9,-0.2 -0.630 91.1 -86.9 -98.1 166.3 43.8 60.7 18.1 46 46 A Y B -g 36 0B 0 -11,-2.8 -9,-2.8 -2,-0.2 -6,-0.2 -0.583 35.5-171.7 -72.0 131.3 41.3 57.9 18.6 47 47 A W - 0 0 5 -2,-0.3 -1,-0.2 -11,-0.2 -26,-0.1 0.522 47.6-103.1 -99.6 -13.5 42.8 55.1 20.6 48 48 A G + 0 0 4 1,-0.3 -25,-0.4 -21,-0.1 -30,-0.2 0.413 65.4 144.8 114.6 -4.4 39.9 52.7 20.1 49 49 A G + 0 0 0 -32,-2.6 -28,-0.3 -28,-0.2 -1,-0.3 -0.375 27.9 172.3 -65.0 151.3 37.7 52.5 23.2 50 50 A D > - 0 0 0 -30,-2.4 4,-1.6 -33,-0.1 -30,-0.3 -0.814 47.8 -87.6-152.3-178.8 34.1 52.0 22.4 51 51 A L H > S+ 0 0 0 53,-2.0 4,-2.2 -2,-0.2 5,-0.2 0.882 122.3 54.2 -66.1 -37.5 30.5 51.3 23.6 52 52 A E H > S+ 0 0 39 52,-0.6 4,-2.4 1,-0.2 -1,-0.2 0.878 104.8 55.9 -65.2 -30.7 31.0 47.6 23.4 53 53 A G H > S+ 0 0 0 -33,-0.4 4,-1.1 2,-0.2 -1,-0.2 0.913 106.8 49.4 -65.8 -40.7 34.1 47.9 25.6 54 54 A V H >< S+ 0 0 0 -4,-1.6 3,-0.8 -34,-0.2 -2,-0.2 0.941 111.0 50.3 -63.7 -41.6 31.9 49.7 28.3 55 55 A R H >< S+ 0 0 60 -4,-2.2 3,-1.5 1,-0.3 -2,-0.2 0.895 106.9 54.0 -64.2 -39.2 29.3 46.9 28.0 56 56 A Q H 3< S+ 0 0 76 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.763 107.4 52.3 -65.6 -25.3 32.0 44.2 28.5 57 57 A K T S+ 0 0 3 -3,-1.5 4,-3.2 1,-0.2 5,-0.2 0.911 75.8 54.9 -58.9 -40.5 29.7 46.0 33.3 59 59 A P H > S+ 0 0 74 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.922 109.2 48.1 -59.3 -42.9 30.7 43.4 35.9 60 60 A Y H > S+ 0 0 11 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.945 113.9 46.6 -61.8 -48.4 33.7 45.5 37.0 61 61 A L H X>S+ 0 0 0 -4,-2.4 5,-2.2 1,-0.2 4,-0.9 0.905 111.7 50.6 -64.3 -39.6 31.6 48.6 37.2 62 62 A K H ><5S+ 0 0 111 -4,-3.2 3,-1.0 1,-0.2 -1,-0.2 0.935 111.0 48.7 -62.4 -46.2 28.8 46.9 39.2 63 63 A Q H 3<5S+ 0 0 100 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.810 105.8 58.1 -62.7 -36.5 31.4 45.5 41.6 64 64 A L H 3<5S- 0 0 0 -4,-1.9 -1,-0.3 -5,-0.2 332,-0.2 0.742 121.0-108.2 -63.9 -24.0 32.9 48.9 42.0 65 65 A G T <<5 + 0 0 2 -3,-1.0 -55,-0.3 -4,-0.9 2,-0.3 0.556 63.0 156.8 104.3 12.7 29.5 50.3 43.2 66 66 A V < + 0 0 2 -5,-2.2 -1,-0.3 -6,-0.2 -55,-0.2 -0.563 12.5 167.5 -71.7 130.8 28.7 52.3 40.1 67 67 A T + 0 0 20 -57,-2.3 56,-3.0 1,-0.3 2,-0.3 0.475 68.9 36.0-121.2 -8.9 25.0 52.8 39.7 68 68 A T E -ac 11 123A 0 -58,-1.7 -56,-2.1 54,-0.2 2,-0.5 -0.947 68.3-154.8-141.8 123.0 25.0 55.5 36.9 69 69 A I E -ac 12 124A 1 54,-3.2 56,-3.0 -2,-0.3 2,-0.8 -0.841 6.3-153.9 -92.2 129.3 27.5 55.6 34.1 70 70 A W E -ac 13 125A 6 -58,-2.9 -56,-2.8 -2,-0.5 2,-0.4 -0.909 17.8-156.7 -98.5 107.7 28.0 59.1 32.6 71 71 A L E -ac 14 126A 0 54,-2.6 56,-2.4 -2,-0.8 155,-0.2 -0.740 16.6-119.8 -85.6 133.6 29.1 58.3 29.0 72 72 A S - 0 0 0 -58,-2.3 55,-0.1 -2,-0.4 19,-0.1 -0.127 65.9 -51.0 -60.0 166.9 31.2 61.0 27.2 73 73 A P - 0 0 3 0, 0.0 -1,-0.2 0, 0.0 55,-0.1 -0.155 53.7-171.4 -56.5 133.5 29.4 62.2 24.0 74 74 A V + 0 0 1 53,-0.5 27,-2.9 -3,-0.2 30,-0.1 0.481 45.9 106.4-103.6 -4.9 28.3 59.4 21.8 75 75 A L E S-H 100 0C 8 25,-0.3 25,-0.3 16,-0.2 22,-0.2 -0.333 85.3 -72.5 -87.5 158.4 27.1 61.2 18.6 76 76 A D E -H 96 0C 1 23,-2.7 19,-2.6 20,-0.9 20,-1.6 -0.262 56.0-163.8 -52.2 118.5 28.9 61.3 15.3 77 77 A N E -H 94 0C 1 17,-0.3 17,-0.2 1,-0.2 25,-0.1 -0.565 39.3 -51.0-100.5 160.9 32.0 63.6 15.5 78 78 A L - 0 0 0 15,-2.2 10,-0.5 -2,-0.2 -1,-0.2 0.063 43.3-151.2 -21.7 125.6 34.2 65.2 12.9 79 79 A D S S+ 0 0 19 -3,-0.1 2,-0.2 8,-0.1 -1,-0.1 0.353 73.3 54.0 -94.2 4.1 35.3 62.7 10.3 80 80 A T S S- 0 0 47 1,-0.1 8,-0.3 -45,-0.0 2,-0.1 -0.711 93.7 -85.7-123.3 177.6 38.6 64.5 9.4 81 81 A L - 0 0 73 -2,-0.2 63,-0.2 6,-0.1 6,-0.2 -0.443 23.5-149.4 -77.0 160.5 41.6 65.9 11.3 82 82 A A S S- 0 0 1 4,-2.4 2,-0.1 1,-0.6 5,-0.1 -0.595 71.3 -46.7-125.9 68.1 41.4 69.3 12.8 83 83 A G S > S- 0 0 37 -2,-0.1 3,-2.0 3,-0.0 -1,-0.6 -0.317 113.4 -0.7 89.3 178.3 45.1 70.1 12.5 84 84 A T T 3 S- 0 0 129 1,-0.3 3,-0.1 -3,-0.1 -2,-0.0 -0.073 130.1 -31.4 -49.3 113.3 48.1 67.9 13.4 85 85 A D T 3 S+ 0 0 64 1,-0.2 2,-0.5 -42,-0.0 -41,-0.5 0.779 101.4 139.2 48.0 36.2 47.0 64.6 14.9 86 86 A N < + 0 0 10 -3,-2.0 -4,-2.4 -43,-0.1 2,-0.3 -0.933 22.0 159.6-120.0 122.1 43.9 66.2 16.4 87 87 A T - 0 0 0 -43,-1.9 3,-0.5 -2,-0.5 -6,-0.1 -0.863 53.6-101.8-134.3 169.5 40.6 64.5 16.3 88 88 A G > + 0 0 0 -10,-0.5 3,-1.9 -8,-0.3 5,-0.2 0.043 68.8 132.8 -83.0 34.3 37.1 64.4 17.9 89 89 A Y T 3 + 0 0 2 -45,-0.5 -72,-0.5 1,-0.3 -1,-0.2 0.779 69.4 57.7 -51.9 -33.1 38.1 61.3 19.9 90 90 A H T 3 S- 0 0 15 -3,-0.5 -1,-0.3 -46,-0.1 -74,-0.2 0.660 107.9-125.4 -75.4 -21.5 36.6 63.0 23.0 91 91 A G S < S+ 0 0 1 -3,-1.9 -16,-0.2 -19,-0.1 38,-0.1 0.333 78.5 110.9 94.1 0.7 33.1 63.4 21.4 92 92 A Y + 0 0 19 1,-0.2 2,-0.6 -19,-0.1 40,-0.1 0.399 61.6 73.1 -89.6 1.6 32.6 67.2 21.8 93 93 A W S S- 0 0 12 -5,-0.2 -15,-2.2 -18,-0.1 2,-0.4 -0.754 72.5-171.5-115.1 79.5 32.8 68.1 18.0 94 94 A T E +H 77 0C 2 39,-0.6 -17,-0.3 -2,-0.6 3,-0.2 -0.631 25.4 171.2 -85.1 126.4 29.5 66.8 16.6 95 95 A R E S+ 0 0 26 -19,-2.6 55,-2.6 -2,-0.4 2,-0.3 0.588 80.7 24.1 -99.7 -19.4 28.8 66.6 12.9 96 96 A D E > -Hi 76 150C 0 -20,-1.6 3,-1.0 53,-0.2 -20,-0.9 -0.808 57.2-169.8-151.4 107.2 25.5 64.7 13.2 97 97 A F E 3 S+ 0 0 0 53,-0.6 54,-0.1 -2,-0.3 -1,-0.1 0.460 85.9 60.0 -77.8 -0.3 23.4 64.6 16.4 98 98 A K E 3 S+ 0 0 31 52,-0.3 2,-0.3 -22,-0.1 -1,-0.2 0.503 98.1 62.7-102.7 -6.8 21.2 61.8 15.1 99 99 A Q E < S- 0 0 68 -3,-1.0 -23,-2.7 -23,-0.1 2,-0.2 -0.919 80.2-115.0-124.9 147.0 23.8 59.1 14.6 100 100 A I E -H 75 0C 7 -2,-0.3 -25,-0.3 -25,-0.3 2,-0.2 -0.513 46.1 -95.5 -73.4 143.7 26.2 57.3 16.9 101 101 A E >> - 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