==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-MAR-06 2GJR . COMPND 2 MOLECULE: ALPHA-AMYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALMAPALUS; . AUTHOR L.LYHNE-IVERSEN,T.J.HOBLEY,S.G.KAASGAARD,P.HARRIS . 481 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17012.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 328 68.2 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 . 70 14.6 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 . 3 0.6 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 9.8 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 . 9 1.9 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 1 1 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 0 3 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 92 0, 0.0 2,-0.4 0, 0.0 389,-0.1 0.000 360.0 360.0 360.0 168.9 0.7 -16.9 31.0 2 6 A N - 0 0 31 387,-0.3 2,-0.3 388,-0.3 357,-0.0 -0.694 360.0-113.9 -74.3 137.0 0.1 -13.9 28.8 3 7 A G - 0 0 27 -2,-0.4 2,-0.4 32,-0.1 32,-0.1 -0.565 36.5-178.4 -77.3 133.4 -2.0 -11.3 30.6 4 8 A T - 0 0 2 30,-0.3 32,-2.8 -2,-0.3 33,-1.8 -0.989 8.0-159.3-135.9 129.4 -5.4 -10.7 29.3 5 9 A M E -ab 37 361A 0 355,-2.6 357,-2.3 -2,-0.4 2,-0.4 -0.677 2.8-153.9-101.7 155.5 -7.9 -8.2 30.6 6 10 A M E -ab 38 362A 1 31,-2.2 33,-2.1 -2,-0.3 2,-1.0 -0.975 15.9-142.0-132.3 129.5 -11.6 -8.1 30.2 7 11 A Q E -ab 39 363A 3 355,-2.4 357,-2.1 -2,-0.4 2,-1.2 -0.757 25.0-158.9 -76.5 105.6 -14.0 -5.1 30.3 8 12 A Y + 0 0 4 31,-2.2 2,-0.3 -2,-1.0 -1,-0.1 -0.406 59.0 43.6 -95.9 58.0 -16.8 -7.0 32.0 9 13 A F - 0 0 0 -2,-1.2 356,-0.6 31,-0.1 355,-0.4 -0.917 57.7-152.5-174.8 164.3 -19.7 -4.8 31.1 10 14 A E > - 0 0 4 -2,-0.3 3,-1.1 354,-0.2 318,-0.1 -0.902 38.6-100.3-136.9 172.2 -21.3 -2.9 28.3 11 15 A W T 3 S+ 0 0 74 -2,-0.3 -1,-0.0 1,-0.3 317,-0.0 0.878 114.5 46.8 -59.9 -39.9 -23.5 0.2 28.2 12 16 A H T 3 S+ 0 0 54 -3,-0.0 -1,-0.3 40,-0.0 360,-0.1 -0.034 71.7 145.4-104.3 30.7 -26.8 -1.6 27.8 13 17 A L < - 0 0 11 -3,-1.1 2,-0.0 1,-0.1 357,-0.0 -0.306 61.6 -93.7 -57.1 149.7 -26.6 -4.4 30.4 14 18 A P - 0 0 69 0, 0.0 2,-1.4 0, 0.0 3,-0.3 -0.368 28.3-123.3 -63.2 147.2 -30.0 -5.1 31.9 15 19 A N S S+ 0 0 55 1,-0.2 60,-0.1 -3,-0.1 35,-0.1 -0.622 71.8 123.3 -89.6 76.4 -30.8 -3.3 35.1 16 20 A D S S- 0 0 63 -2,-1.4 -1,-0.2 58,-0.4 59,-0.1 0.357 74.3-123.4-119.7 0.7 -31.4 -6.5 37.0 17 21 A G S S+ 0 0 2 57,-1.8 60,-0.3 -3,-0.3 58,-0.2 0.678 86.8 105.0 67.1 16.2 -28.9 -6.3 39.9 18 22 A Q > + 0 0 72 56,-0.3 4,-2.1 -4,-0.2 58,-0.2 0.266 42.5 94.6-113.7 9.5 -27.5 -9.6 38.7 19 23 A H H > S+ 0 0 0 56,-0.5 4,-2.4 55,-0.3 5,-0.2 0.871 81.9 53.5 -74.5 -37.6 -24.3 -8.6 37.1 20 24 A W H > S+ 0 0 0 55,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.914 111.5 50.0 -61.7 -38.0 -22.0 -9.2 40.1 21 25 A N H > S+ 0 0 25 54,-0.4 4,-3.1 2,-0.2 -2,-0.2 0.929 107.6 51.0 -62.3 -50.3 -23.5 -12.7 40.2 22 26 A R H X S+ 0 0 65 -4,-2.1 4,-0.6 2,-0.2 -1,-0.2 0.916 112.4 48.6 -50.5 -45.7 -22.9 -13.3 36.5 23 27 A L H >X S+ 0 0 0 -4,-2.4 4,-1.0 2,-0.2 3,-1.0 0.934 110.9 49.6 -62.1 -47.4 -19.3 -12.2 37.1 24 28 A R H >< S+ 0 0 78 -4,-2.6 3,-1.0 1,-0.3 4,-0.4 0.943 113.6 45.5 -55.8 -49.9 -19.0 -14.4 40.1 25 29 A D H 3< S+ 0 0 115 -4,-3.1 4,-0.3 1,-0.2 -1,-0.3 0.523 114.9 49.3 -73.7 -6.7 -20.4 -17.4 38.1 26 30 A D H S+ 0 0 62 -4,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.947 116.0 45.6 -67.0 -52.4 -13.6 -19.8 36.7 29 33 A N H > S+ 0 0 49 -4,-0.3 4,-1.5 1,-0.2 -2,-0.2 0.898 113.0 51.8 -58.2 -42.6 -14.5 -20.1 33.0 30 34 A L H <>S+ 0 0 1 -4,-2.7 5,-2.5 1,-0.2 3,-0.3 0.930 111.6 45.9 -63.8 -42.7 -12.9 -16.7 32.3 31 35 A R H ><5S+ 0 0 68 -4,-2.2 3,-1.9 1,-0.2 -1,-0.2 0.901 108.8 56.4 -65.4 -40.5 -9.7 -17.7 34.1 32 36 A N H 3<5S+ 0 0 115 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.803 105.6 51.7 -62.1 -27.9 -9.6 -21.0 32.3 33 37 A R T 3<5S- 0 0 92 -4,-1.5 -1,-0.3 -3,-0.3 357,-0.2 0.251 129.3 -96.7 -92.1 11.3 -9.7 -19.2 29.0 34 38 A G T < 5S+ 0 0 3 -3,-1.9 2,-0.6 1,-0.3 -30,-0.3 0.510 72.9 146.9 91.9 4.4 -6.8 -17.0 30.0 35 39 A I < + 0 0 1 -5,-2.5 -1,-0.3 -6,-0.2 -30,-0.2 -0.663 15.9 172.4 -73.5 118.8 -8.5 -13.9 31.3 36 40 A T + 0 0 16 -32,-2.8 58,-3.0 -2,-0.6 2,-0.3 0.516 58.3 37.5-110.3 -9.7 -6.2 -12.7 34.0 37 41 A A E -ac 5 94A 0 -33,-1.8 -31,-2.2 56,-0.2 2,-0.5 -0.986 60.6-157.1-147.3 133.3 -7.7 -9.4 34.9 38 42 A I E -ac 6 95A 0 56,-3.5 58,-3.8 -2,-0.3 2,-0.7 -0.956 4.5-159.2-112.1 117.8 -11.3 -8.0 35.2 39 43 A W E -ac 7 96A 1 -33,-2.1 -31,-2.2 -2,-0.5 58,-0.2 -0.878 26.2-152.0 -84.0 114.9 -12.1 -4.3 34.9 40 44 A I E - c 0 97A 0 56,-2.4 58,-0.6 -2,-0.7 3,-0.1 -0.607 18.1-100.0 -91.3 153.1 -15.5 -4.1 36.6 41 45 A P - 0 0 0 0, 0.0 57,-0.3 0, 0.0 -1,-0.1 -0.187 67.1 -59.7 -60.7 162.7 -18.1 -1.6 35.8 42 46 A P - 0 0 0 0, 0.0 33,-0.2 0, 0.0 4,-0.1 -0.227 52.2-160.2 -44.0 131.9 -18.5 1.4 38.2 43 47 A A + 0 0 0 55,-0.2 30,-0.1 -3,-0.1 2,-0.1 0.480 58.4 81.7-102.4 -8.6 -19.2 -0.2 41.6 44 48 A W S S- 0 0 2 18,-0.2 2,-0.3 1,-0.1 18,-0.2 -0.360 91.6 -72.4-100.0 175.0 -20.7 2.8 43.3 45 49 A K B -I 58 0B 0 16,-1.4 12,-2.2 13,-1.3 13,-1.7 -0.496 46.6-160.5 -71.8 124.8 -24.1 4.5 43.3 46 50 A G - 0 0 3 2,-0.5 10,-0.2 -2,-0.3 12,-0.1 -0.096 46.4 -78.3 -85.2-166.0 -25.0 6.4 40.2 47 51 A T S S- 0 0 40 8,-0.5 2,-0.3 10,-0.1 9,-0.1 0.638 116.1 -2.7 -71.1 -15.6 -27.7 9.1 39.8 48 52 A S S > S- 0 0 40 7,-0.2 3,-0.7 1,-0.1 -2,-0.5 -0.947 85.6 -90.2-160.1 176.0 -30.1 6.2 39.8 49 53 A Q T 3 S+ 0 0 56 19,-0.5 -32,-0.1 -2,-0.3 20,-0.1 0.826 124.4 50.2 -65.2 -32.1 -30.3 2.4 39.9 50 54 A N T 3 S+ 0 0 104 23,-0.1 -1,-0.2 24,-0.1 2,-0.1 0.604 82.1 115.3 -86.6 -6.8 -30.1 2.2 36.1 51 55 A D S < S- 0 0 19 -3,-0.7 23,-0.5 1,-0.2 -5,-0.2 -0.361 71.2-133.3 -58.9 131.5 -27.1 4.6 35.8 52 56 A V - 0 0 6 1,-0.1 -1,-0.2 22,-0.1 23,-0.1 0.709 53.5 -99.6 -62.3 -17.9 -24.1 2.7 34.4 53 57 A G S S+ 0 0 2 -12,-0.1 -9,-0.1 -5,-0.1 -1,-0.1 0.138 105.6 99.5 120.6 -17.9 -22.2 4.3 37.2 54 58 A Y + 0 0 14 1,-0.2 2,-2.1 2,-0.1 49,-0.1 0.733 68.2 75.6 -74.3 -22.5 -20.5 7.2 35.4 55 59 A G S S- 0 0 3 -7,-0.1 2,-0.8 49,-0.1 -8,-0.5 -0.607 90.2-161.4 -76.2 72.2 -23.2 9.5 36.7 56 60 A A + 0 0 0 -2,-2.1 49,-1.0 -10,-0.2 -10,-0.2 -0.495 30.0 158.1 -74.7 103.8 -21.2 9.1 39.8 57 61 A Y + 0 0 2 -12,-2.2 2,-0.5 -2,-0.8 -11,-0.2 0.938 69.5 12.4 -88.7 -57.6 -23.2 10.0 42.9 58 62 A D B > -I 45 0B 0 -13,-1.7 3,-1.9 3,-0.2 -13,-1.3 -0.884 51.5-172.1-133.9 102.5 -21.6 8.3 45.8 59 63 A L T 3 S+ 0 0 9 -2,-0.5 -1,-0.1 1,-0.3 -16,-0.1 0.662 92.4 54.4 -63.0 -18.9 -18.1 6.8 45.5 60 64 A Y T 3 S+ 0 0 6 1,-0.1 2,-0.7 -15,-0.1 -1,-0.3 0.359 90.5 81.8 -97.2 3.2 -18.5 5.3 49.0 61 65 A D < + 0 0 0 -3,-1.9 -16,-1.4 -16,-0.1 2,-0.7 -0.841 51.5 175.8-113.3 92.5 -21.8 3.6 48.2 62 66 A L S S- 0 0 0 -2,-0.7 19,-0.2 -18,-0.2 11,-0.2 -0.194 82.0 -60.5 -91.0 45.0 -21.0 0.3 46.5 63 67 A G S S+ 0 0 1 -2,-0.7 15,-1.7 9,-0.2 16,-0.3 0.809 118.9 111.3 76.0 33.5 -24.6 -0.8 46.3 64 68 A E + 0 0 58 13,-0.2 2,-0.3 14,-0.1 8,-0.1 0.756 61.5 49.7-107.1 -34.8 -24.6 -0.7 50.1 65 69 A F S S- 0 0 25 6,-0.3 2,-1.2 5,-0.1 79,-0.1 -0.732 83.5-106.6-115.5 157.4 -26.9 2.2 51.1 66 70 A N + 0 0 111 77,-0.5 2,-0.3 -2,-0.3 5,-0.2 -0.707 66.2 134.6 -85.5 96.6 -30.4 3.3 50.2 67 71 A Q B > +J 70 0C 8 3,-2.2 3,-1.1 -2,-1.2 -9,-0.1 -0.991 58.2 16.5-145.5 140.8 -29.7 6.3 48.0 68 72 A K T 3 S- 0 0 65 -2,-0.3 -19,-0.5 1,-0.2 3,-0.1 0.696 132.2 -57.1 65.5 19.2 -31.1 7.5 44.7 69 73 A G T 3 S+ 0 0 76 1,-0.2 2,-0.3 -21,-0.1 -1,-0.2 0.512 122.1 67.5 97.0 9.9 -34.0 5.1 45.1 70 74 A T B < -J 67 0C 8 -3,-1.1 -3,-2.2 1,-0.1 -1,-0.2 -0.994 56.8-153.3-157.9 149.5 -32.1 1.9 45.4 71 75 A V S S+ 0 0 65 -2,-0.3 -6,-0.3 -5,-0.2 -1,-0.1 0.877 87.2 55.8 -85.2 -61.0 -29.7 -0.0 47.7 72 76 A R S S- 0 0 49 -8,-0.1 5,-0.3 1,-0.1 -9,-0.2 -0.247 84.4-124.8 -64.9 157.7 -28.0 -2.1 44.9 73 77 A T - 0 0 4 3,-2.8 3,-0.2 -11,-0.2 -24,-0.1 -0.191 46.8 -81.6 -80.9-171.8 -26.3 -0.5 42.0 74 78 A K S S+ 0 0 10 -23,-0.5 -57,-1.8 -26,-0.2 -58,-0.4 0.853 135.3 45.4 -56.9 -31.6 -27.3 -1.5 38.4 75 79 A Y S S- 0 0 2 1,-0.3 -55,-2.5 -33,-0.2 -56,-0.5 0.664 122.3 -86.4 -94.1 -18.1 -25.0 -4.5 38.9 76 80 A G - 0 0 0 -3,-0.2 -3,-2.8 -57,-0.2 -1,-0.3 -0.893 55.6 -43.0 141.6-170.2 -26.0 -5.6 42.4 77 81 A T > - 0 0 39 -60,-0.3 4,-2.0 -2,-0.3 -13,-0.2 -0.374 53.5-105.1 -90.5 169.9 -25.4 -5.1 46.1 78 82 A R H > S+ 0 0 47 -15,-1.7 4,-2.6 2,-0.2 5,-0.2 0.897 120.4 53.0 -59.6 -43.9 -22.0 -4.6 47.8 79 83 A S H > S+ 0 0 75 -16,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.889 107.9 51.0 -65.4 -37.9 -22.1 -8.1 49.3 80 84 A Q H > S+ 0 0 43 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.895 109.2 52.8 -58.6 -43.9 -22.8 -9.6 45.8 81 85 A L H X S+ 0 0 0 -4,-2.0 4,-3.1 -19,-0.2 5,-0.2 0.919 108.1 49.5 -59.0 -47.5 -19.8 -7.6 44.6 82 86 A E H X S+ 0 0 64 -4,-2.6 4,-3.1 1,-0.2 -2,-0.2 0.905 108.8 52.1 -61.9 -39.6 -17.5 -9.0 47.3 83 87 A S H X S+ 0 0 60 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.872 113.7 45.2 -59.3 -41.2 -18.6 -12.6 46.5 84 88 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.922 111.9 49.6 -70.9 -47.5 -17.7 -11.9 42.8 85 89 A I H X S+ 0 0 7 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.949 112.5 50.3 -54.2 -44.4 -14.4 -10.3 43.7 86 90 A H H X S+ 0 0 111 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.903 106.3 53.7 -62.2 -41.4 -13.8 -13.3 45.9 87 91 A A H X S+ 0 0 14 -4,-2.1 4,-0.7 1,-0.2 -1,-0.2 0.912 111.1 47.7 -54.8 -43.3 -14.7 -15.6 43.0 88 92 A L H <>S+ 0 0 0 -4,-2.4 5,-3.0 1,-0.2 3,-0.4 0.892 111.3 49.8 -66.0 -40.4 -12.1 -13.8 40.9 89 93 A K H ><5S+ 0 0 51 -4,-2.5 3,-1.9 1,-0.2 -2,-0.2 0.899 104.0 56.8 -68.4 -41.8 -9.5 -14.0 43.6 90 94 A N H 3<5S+ 0 0 107 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.742 110.7 48.3 -59.2 -23.3 -9.9 -17.7 44.2 91 95 A N T 3<5S- 0 0 40 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.343 117.4-114.4 -98.3 -0.3 -9.1 -18.0 40.5 92 96 A G T < 5 + 0 0 50 -3,-1.9 2,-0.4 1,-0.3 -3,-0.2 0.714 67.2 146.9 76.4 20.1 -6.0 -15.7 40.7 93 97 A V < - 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