==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-OCT-04 1W9X . COMPND 2 MOLECULE: ALPHA AMYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALMAPALUS; . AUTHOR G.J.DAVIES,A.M.BRZOZOWSKI,Z.DAUTER,M.D.RASMUSSEN, . 481 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17667.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 318 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 6.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 38 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 19.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.7 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 0 0 0 0 2 1 0 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 . 4 4 2 2 1 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 . 1 0 0 0 1 1 0 1 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 5 A T 0 0 126 0, 0.0 2,-0.2 0, 0.0 389,-0.1 0.000 360.0 360.0 360.0 140.0 9.3 45.7 57.4 2 6 A N - 0 0 33 387,-0.3 2,-0.3 388,-0.3 357,-0.0 -0.460 360.0-130.8 -73.7 128.8 11.3 42.8 58.8 3 7 A G - 0 0 26 -2,-0.2 2,-0.4 32,-0.1 32,-0.1 -0.621 25.2-177.7 -79.2 137.8 12.3 42.9 62.5 4 8 A T - 0 0 2 -2,-0.3 32,-2.5 30,-0.2 33,-1.3 -0.987 8.5-159.0-136.8 126.5 15.9 42.2 63.4 5 9 A M E -ab 37 361A 0 355,-2.7 357,-2.6 -2,-0.4 2,-0.4 -0.721 4.0-155.2 -98.1 149.9 17.4 42.1 67.0 6 10 A M E -ab 38 362A 2 31,-2.2 33,-2.7 -2,-0.3 2,-0.8 -0.994 15.3-138.2-122.6 133.9 21.1 42.5 67.8 7 11 A Q E -ab 39 363A 2 355,-2.8 357,-1.7 -2,-0.4 2,-1.1 -0.777 23.5-155.3 -78.2 109.2 22.7 41.1 71.0 8 12 A Y + 0 0 4 31,-2.5 2,-0.3 -2,-0.8 -1,-0.1 -0.296 59.4 44.1 -94.2 51.5 24.9 44.2 71.8 9 13 A F - 0 0 0 -2,-1.1 356,-0.5 31,-0.1 355,-0.4 -0.945 55.5-154.0-169.6 163.9 27.7 42.6 73.8 10 14 A E > - 0 0 5 -2,-0.3 3,-1.2 354,-0.2 318,-0.1 -0.891 38.8-102.1-137.5 171.3 30.1 39.6 74.1 11 15 A W T 3 S+ 0 0 68 -2,-0.3 317,-0.0 1,-0.3 359,-0.0 0.841 113.9 48.2 -64.3 -37.4 31.7 38.1 77.1 12 16 A H T 3 S+ 0 0 61 2,-0.0 -1,-0.3 -3,-0.0 360,-0.1 0.104 70.3 142.1-100.7 22.4 35.1 39.7 76.6 13 17 A L < - 0 0 9 -3,-1.2 2,-0.1 1,-0.1 357,-0.0 -0.286 62.2 -95.7 -54.3 146.3 34.3 43.3 76.0 14 18 A P - 0 0 71 0, 0.0 2,-1.5 0, 0.0 3,-0.3 -0.368 24.1-122.6 -67.9 147.6 36.9 45.5 77.8 15 19 A N S S+ 0 0 58 1,-0.2 60,-0.1 -3,-0.1 35,-0.1 -0.602 72.4 121.0 -83.7 77.1 36.2 46.9 81.2 16 20 A D S S- 0 0 64 -2,-1.5 -1,-0.2 58,-0.3 59,-0.1 0.288 76.9-121.3-125.2 4.5 36.6 50.5 80.2 17 21 A G S S+ 0 0 2 57,-1.6 60,-0.3 -3,-0.3 4,-0.2 0.619 86.1 108.1 66.3 16.3 33.2 52.0 81.1 18 22 A Q > + 0 0 72 56,-0.3 4,-2.1 -4,-0.2 58,-0.2 0.318 40.4 95.4-106.2 -0.4 32.8 53.0 77.5 19 23 A H H > S+ 0 0 1 56,-0.7 4,-2.2 55,-0.3 57,-0.2 0.870 82.4 50.7 -70.3 -39.7 30.2 50.5 76.3 20 24 A W H > S+ 0 0 0 55,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.866 111.4 51.5 -62.5 -35.5 27.1 52.7 76.7 21 25 A N H > S+ 0 0 29 54,-0.4 4,-2.4 2,-0.2 -2,-0.2 0.910 107.3 52.4 -64.3 -46.3 28.9 55.4 74.8 22 26 A R H X S+ 0 0 67 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.913 109.8 49.4 -55.0 -47.7 29.8 53.0 71.9 23 27 A L H X S+ 0 0 0 -4,-2.2 4,-0.8 2,-0.2 3,-0.3 0.917 108.8 51.9 -59.0 -47.6 26.1 52.1 71.7 24 28 A R H >< S+ 0 0 96 -4,-2.2 3,-1.0 1,-0.2 4,-0.3 0.936 111.3 47.7 -51.7 -49.6 25.1 55.8 71.6 25 29 A D H 3< S+ 0 0 112 -4,-2.4 4,-0.3 1,-0.2 3,-0.3 0.759 111.9 50.9 -64.9 -27.2 27.5 56.4 68.7 26 30 A D H 3X S+ 0 0 19 -4,-1.5 4,-2.8 -3,-0.3 -1,-0.2 0.535 80.1 98.7 -87.7 -9.9 26.2 53.3 66.8 27 31 A A H S+ 0 0 63 -3,-0.3 4,-2.4 -4,-0.3 -1,-0.2 0.917 115.0 53.5 -68.4 -46.6 22.1 55.6 63.4 29 33 A N H > S+ 0 0 58 -4,-0.3 4,-2.0 2,-0.2 -2,-0.2 0.928 108.8 47.7 -51.8 -53.1 24.4 53.0 61.9 30 34 A L H <>S+ 0 0 2 -4,-2.8 5,-2.4 1,-0.2 4,-0.5 0.923 111.2 50.9 -58.8 -49.3 22.3 50.1 63.4 31 35 A R H ><5S+ 0 0 70 -4,-1.7 3,-1.2 -5,-0.2 -1,-0.2 0.907 110.2 50.4 -50.3 -48.0 19.0 51.6 62.2 32 36 A N H 3<5S+ 0 0 113 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.821 107.0 53.5 -64.9 -35.9 20.5 52.0 58.7 33 37 A R T 3<5S- 0 0 42 -4,-2.0 -1,-0.3 -5,-0.1 357,-0.2 0.493 126.2-100.2 -74.6 -3.8 21.7 48.4 58.6 34 38 A G T < 5S+ 0 0 5 -3,-1.2 2,-0.5 -4,-0.5 -30,-0.2 0.531 71.6 147.5 97.8 6.8 18.1 47.2 59.4 35 39 A I < + 0 0 3 -5,-2.4 -1,-0.3 -6,-0.2 -30,-0.2 -0.656 16.8 174.4 -76.5 123.6 18.5 46.5 63.2 36 40 A T + 0 0 30 -32,-2.5 58,-2.5 -2,-0.5 2,-0.3 0.464 61.0 30.1-110.4 -6.7 15.2 47.3 64.8 37 41 A A E -ac 5 94A 0 -33,-1.3 -31,-2.2 56,-0.2 2,-0.4 -0.979 61.9-152.6-156.5 142.3 15.8 46.2 68.4 38 42 A I E -ac 6 95A 0 56,-2.6 58,-3.5 -2,-0.3 2,-0.7 -0.959 6.2-152.3-120.5 129.0 18.8 46.0 70.7 39 43 A W E -ac 7 96A 2 -33,-2.7 -31,-2.5 -2,-0.4 58,-0.2 -0.936 23.2-156.0 -97.7 113.0 19.3 43.6 73.6 40 44 A I E - c 0 97A 0 56,-2.2 58,-0.6 -2,-0.7 3,-0.1 -0.634 18.6-105.9 -86.6 149.1 21.6 45.3 76.1 41 45 A P - 0 0 0 0, 0.0 57,-0.3 0, 0.0 -1,-0.1 -0.133 63.5 -56.0 -62.9 165.2 23.8 43.5 78.7 42 46 A P - 0 0 1 0, 0.0 4,-0.1 0, 0.0 57,-0.1 -0.253 53.2-163.0 -41.8 121.1 22.9 43.4 82.4 43 47 A A + 0 0 0 55,-0.3 30,-0.2 -3,-0.1 38,-0.1 0.542 57.4 81.5 -91.3 -12.6 22.7 47.1 83.3 44 48 A W S S- 0 0 2 9,-0.1 2,-0.3 1,-0.1 18,-0.2 -0.208 91.3 -73.2 -95.0 179.1 22.9 46.7 87.1 45 49 A K B -I 58 0B 1 13,-1.3 12,-1.9 16,-1.0 13,-1.5 -0.590 47.4-165.8 -82.0 127.9 25.7 46.3 89.6 46 50 A G - 0 0 4 2,-0.5 10,-0.2 -2,-0.3 12,-0.1 -0.120 46.6 -74.4 -94.8-162.4 27.4 42.9 89.7 47 51 A T S S- 0 0 38 8,-0.5 2,-0.3 -2,-0.1 9,-0.1 0.653 113.9 -3.5 -75.3 -17.7 29.8 41.3 92.2 48 52 A S S > S- 0 0 39 7,-0.2 3,-1.1 1,-0.0 -2,-0.5 -0.935 84.0 -89.3-157.0 178.6 32.6 43.6 90.9 49 53 A Q T 3 S+ 0 0 56 19,-0.4 20,-0.1 -2,-0.3 -1,-0.0 0.842 124.2 47.9 -63.7 -40.4 33.3 46.2 88.3 50 54 A N T 3 S+ 0 0 102 23,-0.1 -1,-0.3 -35,-0.1 2,-0.2 0.343 81.5 123.6 -87.5 11.3 34.5 43.6 85.7 51 55 A D < - 0 0 26 -3,-1.1 23,-0.5 1,-0.2 -5,-0.2 -0.529 65.2-137.3 -68.1 130.9 31.4 41.4 86.3 52 56 A V - 0 0 7 -2,-0.2 -1,-0.2 1,-0.1 23,-0.1 0.805 53.4-103.3 -57.8 -26.3 29.6 40.8 83.0 53 57 A G S S+ 0 0 2 -12,-0.1 -9,-0.1 -10,-0.1 -1,-0.1 0.209 100.6 103.8 126.4 -13.2 26.5 41.4 85.2 54 58 A Y + 0 0 24 1,-0.2 2,-1.6 2,-0.1 49,-0.1 0.674 68.9 75.6 -73.3 -17.1 25.1 37.9 85.7 55 59 A G S S- 0 0 3 -7,-0.1 2,-0.7 49,-0.1 -8,-0.5 -0.652 87.3-163.3 -84.7 74.4 26.6 37.9 89.3 56 60 A A + 0 0 1 -2,-1.6 49,-1.3 -10,-0.2 -10,-0.2 -0.533 26.3 163.6 -80.8 106.6 23.7 40.2 90.0 57 61 A Y + 0 0 2 -12,-1.9 2,-0.4 -2,-0.7 -11,-0.2 0.953 69.8 7.7 -86.6 -56.8 24.3 42.1 93.3 58 62 A D B > -I 45 0B 1 -13,-1.5 3,-1.8 3,-0.2 -13,-1.3 -0.889 53.3-167.9-138.0 105.1 21.9 45.0 93.3 59 63 A L T 3 S+ 0 0 11 -2,-0.4 -1,-0.1 1,-0.3 -16,-0.1 0.558 90.1 57.2 -64.8 -14.4 19.2 45.3 90.6 60 64 A Y T 3 S+ 0 0 7 1,-0.1 2,-0.7 -15,-0.1 -1,-0.3 0.348 88.7 83.0 -97.4 5.7 18.4 48.9 91.6 61 65 A D < + 0 0 0 -3,-1.8 -16,-1.0 -16,-0.1 2,-0.4 -0.843 51.9 177.8-113.2 93.9 21.9 50.2 91.1 62 66 A L S S- 0 0 0 -2,-0.7 11,-0.2 -18,-0.2 19,-0.2 -0.054 78.1 -62.6 -86.5 39.0 22.4 50.9 87.3 63 67 A G S S+ 0 0 1 -2,-0.4 15,-1.6 9,-0.2 16,-0.3 0.860 117.3 104.3 78.1 43.6 26.0 52.2 87.8 64 68 A E + 0 0 59 13,-0.2 2,-0.3 14,-0.1 8,-0.1 0.535 62.1 64.3-129.6 -9.5 25.0 55.0 90.0 65 69 A F S S- 0 0 25 6,-0.5 2,-1.3 5,-0.1 79,-0.1 -0.850 82.6-112.9-116.5 151.6 25.9 54.0 93.6 66 70 A N + 0 0 111 77,-0.4 2,-0.3 -2,-0.3 5,-0.2 -0.714 64.9 132.6 -83.4 94.4 29.3 53.4 95.1 67 71 A Q B > +J 70 0C 8 3,-1.9 3,-0.9 -2,-1.3 -2,-0.1 -0.982 58.7 19.2-144.1 147.7 29.0 49.6 95.8 68 72 A K T 3 S- 0 0 68 -2,-0.3 -19,-0.4 1,-0.2 3,-0.1 0.744 131.4 -60.6 60.4 25.6 31.3 46.7 95.2 69 73 A G T 3 S+ 0 0 74 1,-0.2 2,-0.3 -21,-0.1 -1,-0.2 0.705 120.7 68.9 81.9 21.4 34.3 49.1 94.8 70 74 A T B < -J 67 0C 9 -3,-0.9 -3,-1.9 -5,-0.1 -1,-0.2 -0.983 58.5-151.8-163.9 149.9 32.9 51.1 91.9 71 75 A V S S+ 0 0 66 -2,-0.3 -6,-0.5 -5,-0.2 -1,-0.1 0.867 85.9 56.6 -89.7 -55.9 30.2 53.6 90.9 72 76 A R S S- 0 0 57 -8,-0.1 5,-0.2 1,-0.1 -9,-0.2 -0.334 82.3-126.5 -68.6 152.2 29.9 52.6 87.2 73 77 A T - 0 0 5 3,-2.2 3,-0.1 -11,-0.2 -24,-0.1 -0.172 46.7 -82.1 -72.5-175.5 29.2 49.0 86.0 74 78 A K S S+ 0 0 14 -23,-0.5 -57,-1.6 -26,-0.2 -58,-0.3 0.836 132.8 44.5 -52.1 -35.9 31.5 47.3 83.5 75 79 A Y S S- 0 0 3 1,-0.3 -55,-2.0 -58,-0.2 -56,-0.7 0.682 121.0 -84.5 -94.1 -25.3 29.7 49.2 80.7 76 80 A G - 0 0 0 -57,-0.2 -3,-2.2 -58,-0.2 -1,-0.3 -0.949 56.2 -45.1 148.7-163.6 29.4 52.8 82.2 77 81 A T > - 0 0 38 -2,-0.3 4,-2.4 -60,-0.3 -13,-0.2 -0.547 51.9-104.1 -99.2 165.3 27.2 54.9 84.4 78 82 A R H > S+ 0 0 38 -15,-1.6 4,-2.5 1,-0.2 5,-0.2 0.859 121.2 50.8 -55.5 -42.2 23.4 55.2 84.6 79 83 A S H > S+ 0 0 80 -16,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.913 108.9 51.9 -67.7 -38.6 23.4 58.6 82.8 80 84 A Q H > S+ 0 0 49 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.915 111.3 47.7 -57.2 -44.5 25.6 57.2 80.0 81 85 A L H X S+ 0 0 0 -4,-2.4 4,-2.5 -19,-0.2 -2,-0.2 0.947 109.1 53.8 -60.3 -49.3 23.0 54.3 79.7 82 86 A E H X S+ 0 0 80 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.851 109.4 47.1 -57.4 -36.0 20.1 56.8 79.6 83 87 A S H X S+ 0 0 51 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.854 109.2 54.4 -77.4 -29.4 21.6 58.8 76.8 84 88 A A H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.944 109.1 48.5 -60.5 -47.0 22.4 55.7 74.7 85 89 A I H X S+ 0 0 11 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.853 109.8 52.1 -62.9 -37.8 18.7 54.7 75.1 86 90 A H H X S+ 0 0 114 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.926 108.7 50.6 -61.2 -47.3 17.6 58.2 74.0 87 91 A A H X S+ 0 0 18 -4,-2.3 4,-1.0 2,-0.2 -2,-0.2 0.930 113.3 46.0 -55.6 -47.8 19.8 57.9 70.9 88 92 A L H ><>S+ 0 0 0 -4,-2.4 5,-2.4 1,-0.2 3,-0.7 0.927 112.5 49.1 -59.1 -49.7 18.2 54.5 70.1 89 93 A K H ><5S+ 0 0 55 -4,-2.9 3,-1.2 1,-0.2 -1,-0.2 0.847 108.3 54.7 -61.5 -35.2 14.7 55.7 70.7 90 94 A N H 3<5S+ 0 0 111 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.749 108.2 50.6 -71.0 -22.6 15.3 58.8 68.4 91 95 A N T <<5S- 0 0 49 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.213 119.6-107.6 -98.4 13.1 16.4 56.4 65.7 92 96 A G T < 5S+ 0 0 56 -3,-1.2 2,-0.5 1,-0.2 -3,-0.2 0.657 73.7 139.5 71.6 16.8 13.3 54.2 65.9 93 97 A V < - 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