==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-JUN-09 2WKG . COMPND 2 MOLECULE: ALPHA AMYLASE, CATALYTIC REGION; . SOURCE 2 ORGANISM_SCIENTIFIC: NOSTOC PUNCTIFORME; . AUTHOR A.B.DUMBREPATIL,J.H.CHOI,H.N.SONG,K.H.PARK,E.J.WOO . 486 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19934.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 327 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 31 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 2 0.4 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 . 2 0.4 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 . 49 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 107 22.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.4 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 5 0 1 1 0 1 1 2 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 2 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 0 2 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 1 0 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 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 M 0 0 189 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 176.9 4.5 10.0 -8.9 2 2 A Q - 0 0 164 1,-0.1 2,-0.5 0, 0.0 249,-0.0 -0.100 360.0-108.2 -49.6 151.8 5.3 11.0 -5.3 3 3 A I - 0 0 51 2,-0.0 2,-0.3 249,-0.0 -1,-0.1 -0.773 42.9-168.2 -86.7 127.3 4.5 14.6 -4.4 4 4 A Q + 0 0 130 -2,-0.5 307,-0.0 247,-0.3 306,-0.0 -0.895 13.6 179.1-120.0 149.7 7.7 16.5 -4.0 5 5 A T - 0 0 7 -2,-0.3 5,-0.1 231,-0.0 231,-0.1 -0.992 46.5 -79.4-148.3 142.1 8.5 20.0 -2.6 6 6 A P > - 0 0 0 0, 0.0 4,-0.7 0, 0.0 3,-0.3 -0.055 35.3-149.6 -45.3 126.5 11.7 21.9 -2.1 7 7 A D T 4 S+ 0 0 96 1,-0.2 4,-0.2 2,-0.2 227,-0.0 0.686 93.5 61.4 -77.9 -18.9 13.4 20.5 1.0 8 8 A W T >4 S+ 0 0 42 1,-0.2 3,-1.2 2,-0.2 4,-0.3 0.834 97.4 58.4 -76.0 -34.6 15.0 23.9 1.8 9 9 A V G >4 S+ 0 0 0 -3,-0.3 3,-1.0 1,-0.2 -1,-0.2 0.842 97.9 63.6 -52.2 -35.3 11.6 25.5 2.1 10 10 A K G 3< S+ 0 0 8 -4,-0.7 340,-0.3 1,-0.3 -1,-0.2 0.651 113.9 29.8 -72.0 -14.6 11.0 22.9 4.8 11 11 A H G < S+ 0 0 70 -3,-1.2 2,-0.3 -4,-0.2 -1,-0.3 0.176 98.5 108.5-130.9 12.8 13.7 24.3 7.0 12 12 A A < - 0 0 1 -3,-1.0 2,-0.5 -4,-0.3 58,-0.1 -0.659 55.9-145.4 -93.6 147.9 13.7 28.0 6.1 13 13 A V - 0 0 0 -2,-0.3 58,-1.8 56,-0.2 59,-0.7 -0.978 26.6-143.7-104.8 123.2 12.5 31.0 8.0 14 14 A F E -ab 72 353A 1 338,-3.1 340,-2.7 -2,-0.5 2,-0.4 -0.559 14.6-164.4 -92.3 150.1 11.0 33.6 5.7 15 15 A Y E -ab 73 354A 0 57,-1.7 59,-1.7 338,-0.2 2,-0.5 -0.955 11.8-151.8-132.7 108.7 11.2 37.4 5.8 16 16 A Q E -ab 74 355A 0 338,-1.8 340,-2.6 -2,-0.4 2,-0.3 -0.735 18.7-169.8 -87.0 127.5 8.7 39.3 3.7 17 17 A I E -a 75 0A 0 57,-1.2 59,-1.0 -2,-0.5 3,-0.1 -0.905 27.4-149.0-122.0 146.7 9.9 42.7 2.6 18 18 A F >> - 0 0 35 -2,-0.3 3,-2.2 57,-0.2 4,-1.0 -0.864 21.8-157.0-111.6 89.3 8.4 45.8 0.9 19 19 A P H 3> S+ 0 0 0 0, 0.0 4,-0.6 0, 0.0 3,-0.2 0.694 84.4 58.4 -35.3 -44.3 11.5 47.1 -1.0 20 20 A D H 34 S+ 0 0 22 1,-0.2 33,-3.1 2,-0.1 58,-0.0 0.752 119.2 29.4 -67.3 -24.2 10.3 50.7 -1.3 21 21 A R H <4 S+ 0 0 53 -3,-2.2 -1,-0.2 31,-0.2 3,-0.1 0.426 104.8 76.0-115.6 -2.1 10.0 51.1 2.5 22 22 A F H < S- 0 0 5 -4,-1.0 2,-0.3 1,-0.2 -2,-0.1 0.989 102.0 -19.4 -77.8 -63.5 12.6 48.8 3.9 23 23 A A < - 0 0 6 -4,-0.6 31,-2.7 31,-0.3 2,-0.5 -0.992 43.5-149.9-154.0 146.1 16.0 50.4 3.4 24 24 A R - 0 0 119 -2,-0.3 29,-0.1 29,-0.3 3,-0.1 -0.960 28.6-129.8-117.1 121.3 17.9 53.0 1.4 25 25 A S - 0 0 11 -2,-0.5 32,-0.1 1,-0.1 4,-0.1 -0.008 39.4 -71.8 -68.3 172.2 21.6 52.5 0.7 26 26 A K - 0 0 107 30,-0.1 -1,-0.1 2,-0.1 30,-0.0 -0.165 57.1 -90.8 -72.8 165.7 24.3 55.1 1.3 27 27 A Q S S+ 0 0 128 1,-0.1 2,-1.4 -3,-0.1 -1,-0.1 0.742 102.0 88.0 -53.9 -41.0 24.6 58.1 -0.8 28 28 A P + 0 0 58 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.350 61.6 123.2 -70.7 89.2 27.0 56.9 -3.5 29 29 A R - 0 0 41 -2,-1.4 2,-1.0 18,-0.1 -2,-0.0 -0.921 57.8-141.9-159.8 114.6 24.4 55.4 -5.9 30 30 A K - 0 0 50 -2,-0.3 4,-0.2 1,-0.2 5,-0.1 -0.697 31.5-175.6 -89.1 99.5 23.7 56.1 -9.6 31 31 A R - 0 0 34 -2,-1.0 -1,-0.2 2,-0.2 3,-0.2 0.926 63.0 -14.3 -81.7 -59.1 20.0 55.9 -9.4 32 32 A L S S+ 0 0 71 1,-0.2 2,-1.0 2,-0.1 3,-0.2 0.736 134.8 48.7-110.8 -45.3 18.3 56.2 -12.8 33 33 A L + 0 0 68 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 -0.760 62.9 175.6 -98.9 87.5 21.1 57.6 -15.0 34 34 A Q S S+ 0 0 102 -2,-1.0 2,-2.6 1,-0.2 -1,-0.2 0.972 75.8 58.8 -50.9 -63.1 24.1 55.3 -14.2 35 35 A E S S+ 0 0 190 -3,-0.2 2,-0.4 -5,-0.1 -1,-0.2 -0.425 84.3 130.3 -70.2 74.0 26.3 57.0 -16.8 36 36 A A - 0 0 15 -2,-2.6 2,-0.2 -3,-0.1 5,-0.1 -0.995 64.5-109.4-136.3 132.0 26.0 60.4 -15.2 37 37 A R >> - 0 0 172 -2,-0.4 3,-1.3 1,-0.2 4,-0.8 -0.388 17.0-144.6 -57.4 120.9 28.7 63.0 -14.2 38 38 A W T 34 S+ 0 0 166 1,-0.3 4,-0.4 2,-0.2 -1,-0.2 0.624 104.5 60.3 -58.8 -12.2 28.9 63.1 -10.4 39 39 A E T 34 S+ 0 0 155 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.728 108.5 39.4 -88.3 -26.0 29.5 66.8 -11.2 40 40 A D T X> S+ 0 0 75 -3,-1.3 3,-1.1 1,-0.1 4,-0.6 0.418 91.4 100.3 -93.6 -1.9 26.2 67.2 -12.9 41 41 A W G >< S+ 0 0 33 -4,-0.8 3,-2.3 1,-0.3 7,-0.3 0.911 78.1 49.7 -54.4 -53.7 24.6 65.0 -10.2 42 42 A D G 34 S+ 0 0 113 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.735 98.7 70.8 -60.2 -22.3 23.1 67.8 -8.1 43 43 A S G <4 S+ 0 0 87 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.783 91.9 63.6 -62.5 -27.3 21.7 69.2 -11.4 44 44 A M S+ 0 0 88 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.904 77.0 60.8 -60.2 -48.1 17.1 66.6 -8.2 46 46 A T H 4 S+ 0 0 89 1,-0.3 -2,-0.0 2,-0.2 0, 0.0 0.877 116.8 32.2 -49.0 -46.9 15.2 63.3 -8.5 47 47 A L H >4 S+ 0 0 8 -3,-0.4 3,-0.6 -6,-0.2 -1,-0.3 0.785 111.3 67.2 -81.0 -29.5 18.5 61.3 -8.2 48 48 A Q H 3< S+ 0 0 83 -4,-2.2 2,-0.3 -7,-0.3 -2,-0.2 0.961 120.8 10.9 -56.0 -57.8 20.1 63.9 -6.0 49 49 A G T 3< S+ 0 0 37 -4,-2.2 2,-0.5 -5,-0.1 -1,-0.3 -0.699 75.9 168.1-128.0 81.3 17.8 63.2 -3.0 50 50 A Y < - 0 0 42 -3,-0.6 -3,-0.1 -2,-0.3 -4,-0.0 -0.807 13.7-167.1 -90.1 131.7 15.6 60.2 -3.5 51 51 A K + 0 0 148 -2,-0.5 -1,-0.2 2,-0.1 0, 0.0 0.985 51.4 82.2 -80.6 -66.9 13.8 59.1 -0.4 52 52 A G S S- 0 0 15 1,-0.1 -31,-0.2 -28,-0.0 -32,-0.1 0.146 83.5 -90.5 -61.6 161.2 12.3 55.6 -0.6 53 53 A G - 0 0 0 -33,-3.1 -29,-0.3 -35,-0.1 2,-0.2 -0.053 40.1-165.1 -69.1 165.4 14.2 52.4 -0.1 54 54 A D > - 0 0 1 -31,-2.7 4,-1.4 -33,-0.0 -31,-0.3 -0.740 38.0 -96.0-137.7-173.9 16.1 50.5 -2.8 55 55 A L H > S+ 0 0 1 44,-0.5 4,-2.2 -2,-0.2 45,-0.2 0.718 120.1 61.8 -84.7 -23.0 17.7 47.0 -3.4 56 56 A W H > S+ 0 0 22 2,-0.2 4,-2.9 3,-0.2 -1,-0.2 0.906 101.9 54.8 -58.8 -44.9 21.1 48.4 -2.4 57 57 A G H > S+ 0 0 0 -34,-0.5 4,-1.2 2,-0.2 -33,-0.2 0.970 108.8 44.5 -52.7 -61.9 19.6 49.1 1.0 58 58 A I H >< S+ 0 0 0 -4,-1.4 3,-1.4 -35,-0.5 -1,-0.2 0.939 115.6 48.3 -48.1 -54.0 18.4 45.5 1.6 59 59 A M H >< S+ 0 0 39 -4,-2.2 3,-1.2 1,-0.3 -1,-0.2 0.876 109.3 54.1 -56.6 -38.2 21.7 44.2 0.3 60 60 A E H 3< S+ 0 0 73 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.672 111.6 46.0 -70.2 -17.3 23.5 46.7 2.6 61 61 A D T S+ 0 0 2 -3,-1.2 4,-3.3 1,-0.2 5,-0.4 0.859 72.0 65.2 -62.6 -34.0 21.9 41.6 5.0 63 63 A D H > S+ 0 0 111 -4,-0.2 4,-1.5 -3,-0.2 -1,-0.2 0.946 103.5 44.9 -52.1 -53.8 23.9 41.4 8.2 64 64 A Y H >> S+ 0 0 27 2,-0.2 4,-1.4 1,-0.2 3,-1.0 0.978 115.5 47.5 -52.1 -64.1 20.9 42.4 10.2 65 65 A I H >X>S+ 0 0 0 -4,-1.7 5,-1.3 1,-0.3 4,-1.1 0.893 112.4 46.3 -43.8 -59.7 18.6 40.0 8.4 66 66 A Q H 3<5S+ 0 0 79 -4,-3.3 -1,-0.3 1,-0.3 -2,-0.2 0.761 109.6 58.7 -60.7 -22.4 20.9 37.0 8.5 67 67 A N H <<5S+ 0 0 88 -4,-1.5 -1,-0.3 -3,-1.0 -2,-0.2 0.809 96.5 58.2 -77.3 -29.8 21.5 37.8 12.2 68 68 A L H <<5S- 0 0 3 -4,-1.4 -1,-0.2 -3,-0.9 -2,-0.2 0.811 120.6-113.3 -67.3 -26.8 17.8 37.6 13.0 69 69 A G T <5 + 0 0 26 -4,-1.1 2,-0.2 1,-0.4 -56,-0.2 0.488 69.3 140.7 107.5 6.4 18.1 34.0 11.7 70 70 A I < - 0 0 2 -5,-1.3 -1,-0.4 1,-0.1 -56,-0.2 -0.582 27.5-175.1 -80.8 145.5 16.0 34.3 8.6 71 71 A N + 0 0 37 -58,-1.8 47,-1.7 1,-0.2 2,-0.2 0.089 61.6 46.4-131.9 26.2 17.4 32.5 5.5 72 72 A A E -ac 14 118A 1 -59,-0.7 -57,-1.7 45,-0.3 2,-0.4 -0.798 62.1-158.5-166.9 122.2 15.1 33.4 2.6 73 73 A I E -ac 15 119A 0 45,-3.0 47,-2.6 -2,-0.2 2,-0.4 -0.868 9.0-179.3-107.1 138.9 13.7 36.7 1.6 74 74 A Y E -ac 16 120A 2 -59,-1.7 -57,-1.2 -2,-0.4 47,-0.2 -0.979 11.2-166.0-139.8 127.9 10.6 37.3 -0.6 75 75 A F E -a 17 0A 0 45,-1.5 -57,-0.2 -2,-0.4 3,-0.1 -0.177 24.4-102.2 -97.8-178.6 9.3 40.7 -1.6 76 76 A T S S- 0 0 0 -59,-1.0 46,-0.6 1,-0.2 -1,-0.2 -0.201 76.5 -45.1 -75.7-169.8 6.3 42.3 -3.0 77 77 A P + 0 0 5 0, 0.0 -1,-0.2 0, 0.0 46,-0.1 -0.398 56.7 171.0 -61.0 136.3 6.4 43.3 -6.7 78 78 A I + 0 0 3 44,-0.3 18,-2.9 -3,-0.1 21,-0.1 0.270 37.9 114.9-131.1 4.6 9.7 45.0 -7.7 79 79 A F E S-G 95 0B 8 16,-0.3 16,-0.3 7,-0.2 13,-0.1 -0.419 84.1 -70.3 -77.9 156.0 9.3 45.1 -11.5 80 80 A Q E S+G 91 0B 54 14,-3.1 10,-3.0 11,-0.7 11,-1.6 -0.178 76.1 136.6 -50.9 123.3 9.0 48.4 -13.4 81 81 A S E -G 89 0B 12 8,-0.2 5,-0.2 9,-0.2 8,-0.2 -0.934 58.3 -44.5-153.2 177.9 5.6 50.0 -12.6 82 82 A A > - 0 0 47 6,-0.8 3,-2.5 3,-0.4 6,-0.1 -0.150 68.6-100.8 -46.5 144.6 4.0 53.3 -11.8 83 83 A S T 3 S+ 0 0 97 1,-0.3 -1,-0.1 2,-0.1 3,-0.1 0.738 119.3 16.3 -48.7 -28.5 6.0 55.2 -9.2 84 84 A N T 3 S+ 0 0 118 1,-0.1 -1,-0.3 4,-0.0 -2,-0.1 -0.046 111.3 77.0-139.0 31.6 3.5 54.0 -6.5 85 85 A H X + 0 0 90 -3,-2.5 3,-4.3 3,-0.1 -3,-0.4 -0.338 46.4 166.5-134.9 54.2 1.6 51.2 -8.1 86 86 A R T 3 S+ 0 0 11 1,-0.3 -7,-0.2 -5,-0.2 4,-0.1 0.718 77.5 57.8 -44.1 -24.8 4.0 48.3 -7.9 87 87 A Y T 3 S+ 0 0 46 1,-0.2 2,-1.0 2,-0.1 -1,-0.3 0.504 86.3 78.2 -91.7 -5.5 1.2 46.0 -8.8 88 88 A H S < S- 0 0 31 -3,-4.3 -6,-0.8 -6,-0.1 -1,-0.2 -0.672 84.4-149.9-100.3 74.9 0.3 47.7 -12.0 89 89 A T E +G 81 0B 3 -2,-1.0 43,-0.5 38,-0.4 40,-0.3 -0.120 27.3 175.7 -50.7 135.8 3.2 46.1 -14.0 90 90 A H E S+ 0 0 77 -10,-3.0 43,-0.8 1,-0.3 2,-0.3 0.729 76.9 6.7-107.6 -41.9 4.7 48.1 -16.8 91 91 A D E > -G 80 0B 46 -11,-1.6 3,-1.1 3,-0.2 -11,-0.7 -0.883 54.3-168.1-148.4 111.9 7.5 45.8 -17.8 92 92 A Y E 3 S+ 0 0 2 -2,-0.3 -1,-0.1 1,-0.2 -11,-0.0 0.667 87.4 63.4 -71.6 -15.8 8.0 42.3 -16.3 93 93 A Y E 3 S+ 0 0 59 1,-0.1 2,-0.3 -13,-0.1 -1,-0.2 0.197 99.3 60.4 -98.5 14.7 11.5 42.0 -17.8 94 94 A Q E < S- 0 0 78 -3,-1.1 -14,-3.1 -14,-0.1 -3,-0.2 -0.957 76.4-129.8-145.0 124.5 12.9 44.9 -15.8 95 95 A V E -G 79 0B 3 -2,-0.3 -16,-0.3 -16,-0.3 7,-0.2 -0.494 56.7 -83.3 -61.0 140.3 13.4 45.6 -12.1 96 96 A D > - 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