==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-JAN-12 4AEE . COMPND 2 MOLECULE: ALPHA AMYLASE, CATALYTIC REGION; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOTHERMUS MARINUS; . AUTHOR T.Y.JUNG,C.H.PARK,S.M.YOON,S.H.PARK,K.H.PARK,E.J.WOO . 1368 6 6 4 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 53451.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 927 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 70 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 264 19.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 16 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 . 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 . 125 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 156 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 250 18.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 0.8 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 6 2 2 0 2 0 4 2 4 2 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 4 2 8 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 . 10 9 7 6 11 2 2 5 1 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 . 5 4 2 4 4 2 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 91 0, 0.0 22,-2.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 140.2 -41.9 -7.6 -36.5 2 2 A Y E -A 22 0A 50 20,-0.2 2,-0.4 82,-0.1 20,-0.2 -0.998 360.0-166.6-139.4 147.3 -38.4 -8.1 -37.9 3 3 A K E -A 21 0A 132 18,-2.1 18,-2.6 -2,-0.3 2,-0.8 -0.989 21.4-135.2-132.2 124.4 -37.2 -9.6 -41.1 4 4 A I E -A 20 0A 53 -2,-0.4 16,-0.2 16,-0.2 3,-0.1 -0.700 23.8-173.4 -76.7 113.2 -33.6 -10.5 -41.9 5 5 A I E - 0 0 81 14,-3.2 2,-0.3 -2,-0.8 -1,-0.2 0.831 43.3 -88.6 -82.6 -33.7 -33.2 -9.2 -45.4 6 6 A G E -A 19 0A 29 13,-0.8 13,-2.8 2,-0.0 2,-0.3 -0.971 52.9 -55.8 152.5-160.6 -29.8 -10.5 -46.3 7 7 A R E -A 18 0A 42 -2,-0.3 11,-0.2 11,-0.2 10,-0.1 -0.863 45.1-110.6-115.9 149.0 -26.2 -9.3 -46.0 8 8 A E E - 0 0 16 9,-2.2 8,-2.6 -2,-0.3 2,-0.5 -0.392 32.6-138.3 -66.3 155.1 -24.4 -6.2 -47.2 9 9 A I E -A 15 0A 102 6,-0.2 2,-0.3 -2,-0.1 6,-0.2 -0.984 17.2-170.5-124.6 122.8 -21.9 -6.7 -50.0 10 10 A Y E >> -A 14 0A 32 4,-3.2 4,-2.5 -2,-0.5 3,-2.0 -0.784 61.5 -13.5-106.9 155.2 -18.5 -5.0 -50.1 11 11 A G T 34 S- 0 0 34 -2,-0.3 187,-0.2 1,-0.2 186,-0.1 -0.331 127.5 -32.1 56.7-127.2 -16.1 -5.1 -53.1 12 12 A K T 34 S- 0 0 156 185,-1.9 186,-0.3 -2,-0.1 -1,-0.2 -0.042 134.1 -19.1-115.9 30.8 -17.3 -7.7 -55.5 13 13 A G T <4 S+ 0 0 22 -3,-2.0 2,-0.6 184,-0.5 187,-0.2 0.479 82.2 139.3 150.0 12.5 -18.8 -10.2 -53.1 14 14 A R E < -A 10 0A 1 -4,-2.5 -4,-3.2 183,-0.7 2,-0.3 -0.705 45.2-140.6 -80.4 117.9 -17.5 -9.8 -49.5 15 15 A K E +A 9 0A 74 -2,-0.6 -6,-0.2 103,-0.2 105,-0.2 -0.583 27.5 170.4 -85.6 137.6 -20.5 -10.3 -47.2 16 16 A G E - 0 0 0 -8,-2.6 -1,-0.1 1,-0.4 -7,-0.0 0.198 41.3 -9.3-113.0-128.8 -20.9 -8.0 -44.2 17 17 A R E S- 0 0 53 -10,-0.1 -9,-2.2 1,-0.1 2,-0.5 -0.225 71.2-101.1 -72.4 162.1 -23.5 -7.3 -41.6 18 18 A Y E -AB 7 62A 21 44,-3.3 44,-2.8 -11,-0.2 2,-0.6 -0.755 29.1-135.7 -88.8 128.3 -27.1 -8.6 -41.7 19 19 A I E -AB 6 61A 39 -13,-2.8 -14,-3.2 -2,-0.5 -13,-0.8 -0.769 25.1-169.2 -84.4 116.6 -29.6 -6.1 -42.9 20 20 A V E -AB 4 60A 0 40,-2.8 40,-2.5 -2,-0.6 2,-0.5 -0.951 11.7-151.2-115.2 123.6 -32.7 -6.3 -40.6 21 21 A K E -AB 3 59A 56 -18,-2.6 -18,-2.1 -2,-0.5 2,-0.5 -0.832 11.4-158.3 -91.9 123.4 -35.9 -4.6 -41.4 22 22 A F E +AB 2 58A 0 36,-2.9 36,-1.5 -2,-0.5 2,-0.3 -0.914 15.4 175.8-105.5 128.3 -38.0 -3.6 -38.3 23 23 A T E + B 0 57A 17 -22,-2.5 2,-0.3 -2,-0.5 34,-0.2 -0.957 7.0 169.8-129.2 145.0 -41.7 -3.0 -38.7 24 24 A R E - B 0 56A 39 32,-1.8 32,-2.5 -2,-0.3 2,-0.1 -0.989 41.6 -97.5-146.9 154.4 -44.6 -2.3 -36.3 25 25 A H E - B 0 55A 115 -2,-0.3 30,-0.3 30,-0.2 29,-0.0 -0.467 36.9-134.5 -63.8 140.9 -48.2 -1.3 -36.7 26 26 A W - 0 0 18 28,-3.4 -1,-0.1 -2,-0.1 7,-0.0 -0.820 15.1-144.1-105.2 96.2 -48.5 2.5 -36.2 27 27 A P > - 0 0 16 0, 0.0 3,-2.6 0, 0.0 28,-0.0 -0.334 21.3-120.3 -58.7 134.1 -51.5 3.3 -33.9 28 28 A Q T 3 S+ 0 0 193 1,-0.3 -2,-0.0 26,-0.0 26,-0.0 0.675 110.8 54.7 -57.2 -18.9 -53.3 6.4 -35.0 29 29 A Y T 3 S+ 0 0 165 2,-0.0 -1,-0.3 0, 0.0 2,-0.2 0.615 83.8 111.5 -86.6 -12.0 -52.6 8.1 -31.7 30 30 A A < + 0 0 13 -3,-2.6 3,-0.1 1,-0.2 43,-0.0 -0.417 36.7 176.7 -75.4 133.8 -48.8 7.6 -31.8 31 31 A K S S+ 0 0 104 1,-0.4 2,-0.3 -2,-0.2 -1,-0.2 0.825 74.1 10.8 -95.1 -44.3 -46.5 10.5 -32.2 32 32 A N - 0 0 22 18,-0.0 42,-2.6 2,-0.0 2,-0.4 -0.987 56.1-164.2-138.4 145.7 -43.2 8.6 -31.9 33 33 A I E -D 73 0B 1 16,-0.5 16,-2.7 -2,-0.3 2,-0.3 -0.971 16.4-158.1-130.9 116.4 -42.2 5.0 -31.9 34 34 A Y E -DE 72 48B 2 38,-2.8 38,-1.9 -2,-0.4 2,-0.8 -0.720 14.9-138.0 -95.3 141.9 -38.7 4.2 -30.6 35 35 A L E +D 71 0B 0 12,-2.4 12,-0.4 -2,-0.3 6,-0.4 -0.888 36.3 179.3 -95.1 108.3 -36.7 1.1 -31.4 36 36 A I E +D 70 0B 6 34,-2.4 34,-2.3 -2,-0.8 2,-0.3 -0.626 22.6 81.8-107.9 168.0 -35.2 0.2 -28.1 37 37 A G E > S-D 69 0B 0 4,-1.4 3,-0.8 32,-0.3 32,-0.3 -0.881 87.8 -39.5 130.7-164.0 -32.9 -2.7 -27.0 38 38 A E T 3 S+ 0 0 52 30,-2.3 437,-0.5 -2,-0.3 31,-0.1 0.520 128.7 44.4 -85.3 -9.1 -29.3 -3.8 -27.1 39 39 A F T 3 S+ 0 0 18 29,-0.3 -1,-0.2 2,-0.1 30,-0.1 0.303 128.2 21.1-114.5 4.9 -28.3 -2.5 -30.5 40 40 A T S < S- 0 0 1 -3,-0.8 2,-0.3 7,-0.0 -4,-0.1 0.381 119.5 -55.1-128.5 -87.2 -30.0 0.9 -30.3 41 41 A S - 0 0 0 -6,-0.4 -4,-1.4 1,-0.1 4,-0.2 -0.931 23.5-146.0-159.3 149.2 -30.7 2.2 -26.8 42 42 A L S S+ 0 0 31 -2,-0.3 -1,-0.1 -6,-0.3 -4,-0.1 0.909 98.6 61.2 -81.1 -45.4 -32.5 0.9 -23.8 43 43 A Y S > S- 0 0 24 -6,-0.1 3,-0.5 1,-0.1 430,-0.1 -0.722 111.3-104.9 -71.9 130.3 -33.6 4.4 -22.8 44 44 A P T 3 S+ 0 0 6 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 -0.284 87.0 61.8 -63.6 137.6 -35.6 5.4 -25.9 45 45 A G T 3 + 0 0 1 2,-0.4 401,-0.2 -10,-0.2 404,-0.2 0.021 62.4 91.8 150.0 -35.2 -34.3 7.8 -28.5 46 46 A F S < S+ 0 0 11 399,-1.1 403,-2.4 -3,-0.5 2,-0.4 0.907 101.4 27.6 -54.0 -44.2 -31.2 6.8 -30.4 47 47 A V - 0 0 6 -12,-0.4 -12,-2.4 401,-0.2 2,-0.4 -0.974 68.6-167.4-127.8 133.4 -33.4 5.2 -33.1 48 48 A K B -E 34 0B 12 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.915 23.2-126.6-112.5 135.7 -36.9 6.0 -34.3 49 49 A L - 0 0 2 -16,-2.7 -16,-0.5 -2,-0.4 2,-0.4 -0.554 31.4-137.4 -63.0 143.4 -39.2 4.0 -36.5 50 50 A R E -C 57 0A 113 7,-2.6 7,-2.4 -2,-0.2 2,-0.5 -0.886 17.3-115.0-110.4 143.6 -40.4 6.3 -39.4 51 51 A K E +C 56 0A 111 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.653 37.5 162.4 -91.7 123.1 -44.0 6.2 -40.5 52 52 A I E > S-C 55 0A 98 3,-2.6 3,-1.6 -2,-0.5 2,-0.1 -0.981 70.2 -40.1-132.3 122.7 -45.2 5.1 -43.9 53 53 A E T 3 S- 0 0 140 -2,-0.4 -2,-0.0 1,-0.2 0, 0.0 -0.414 123.8 -22.0 58.0-129.4 -48.9 4.3 -44.2 54 54 A E T 3 S+ 0 0 106 -2,-0.1 -28,-3.4 -3,-0.1 2,-0.3 0.173 125.3 67.2 -98.7 17.6 -50.2 2.5 -41.2 55 55 A Q E < -BC 25 52A 78 -3,-1.6 -3,-2.6 -30,-0.3 2,-0.4 -0.950 69.1-129.3-136.8 158.0 -46.7 1.2 -40.0 56 56 A G E -BC 24 51A 0 -32,-2.5 -32,-1.8 -2,-0.3 2,-0.3 -0.875 32.4-178.0-102.3 140.2 -43.4 2.3 -38.7 57 57 A I E +BC 23 50A 26 -7,-2.4 -7,-2.6 -2,-0.4 2,-0.3 -0.937 15.5 161.3-137.7 151.1 -40.2 1.0 -40.3 58 58 A V E -B 22 0A 29 -36,-1.5 -36,-2.9 -2,-0.3 2,-0.5 -0.884 24.9-138.8-163.5 146.7 -36.4 1.2 -40.1 59 59 A Y E -B 21 0A 131 -2,-0.3 2,-0.3 -38,-0.2 -38,-0.2 -0.928 22.0-176.3-108.1 131.7 -33.5 -0.8 -41.4 60 60 A L E -B 20 0A 32 -40,-2.5 -40,-2.8 -2,-0.5 2,-0.6 -0.859 23.4-132.4-119.2 159.5 -30.4 -1.7 -39.3 61 61 A K E +B 19 0A 119 -2,-0.3 2,-0.3 -42,-0.2 -42,-0.2 -0.953 38.1 172.3-112.1 117.9 -27.1 -3.4 -40.0 62 62 A L E -B 18 0A 16 -44,-2.8 -44,-3.3 -2,-0.6 3,-0.1 -0.892 30.8-124.1-130.9 151.5 -26.3 -6.0 -37.3 63 63 A W - 0 0 27 -2,-0.3 45,-0.1 -46,-0.2 -46,-0.1 -0.558 50.4 -80.6 -83.2 156.4 -23.9 -8.8 -36.4 64 64 A P S S+ 0 0 28 0, 0.0 2,-0.3 0, 0.0 45,-0.2 -0.240 81.6 89.1 -55.4 145.8 -25.0 -12.4 -35.6 65 65 A G E S- F 0 108B 25 43,-1.9 43,-2.7 -3,-0.1 2,-0.5 -0.927 74.6 -74.6 153.5-175.7 -26.3 -12.9 -32.1 66 66 A E E + F 0 107B 115 -2,-0.3 2,-0.3 41,-0.2 41,-0.2 -0.976 49.7 176.9-120.9 129.3 -29.3 -12.8 -29.8 67 67 A Y E - F 0 106B 28 39,-2.8 39,-2.7 -2,-0.5 2,-0.4 -0.954 29.5-126.0-136.5 145.5 -30.6 -9.5 -28.7 68 68 A G E + F 0 105B 0 -2,-0.3 -30,-2.3 37,-0.2 -29,-0.3 -0.743 41.1 156.7 -84.7 135.2 -33.3 -7.9 -26.6 69 69 A Y E +DF 37 104B 0 35,-2.2 35,-2.4 -2,-0.4 13,-0.3 -0.974 11.0 164.0-148.7 167.9 -35.4 -5.2 -28.4 70 70 A G E -D 36 0B 0 -34,-2.3 -34,-2.4 -2,-0.3 2,-0.5 -0.961 34.8-103.8-165.5-178.7 -38.8 -3.5 -28.3 71 71 A F E -D 35 0B 1 9,-2.4 2,-0.6 -2,-0.3 -36,-0.2 -0.980 23.9-159.5-120.9 118.0 -40.9 -0.6 -29.4 72 72 A Q E -D 34 0B 4 -38,-1.9 -38,-2.8 -2,-0.5 2,-0.6 -0.879 9.8-150.2 -97.0 120.3 -41.6 2.3 -27.1 73 73 A I E > -D 33 0B 15 -2,-0.6 3,-2.2 6,-0.4 -40,-0.2 -0.805 54.1 -61.7 -89.9 120.3 -44.7 4.4 -28.1 74 74 A D T 3 S- 0 0 12 -42,-2.6 -40,-0.1 -2,-0.6 -44,-0.0 -0.112 117.2 -10.4 44.0-118.4 -44.3 8.0 -26.9 75 75 A N T 3 S+ 0 0 37 1,-0.1 2,-1.1 327,-0.0 -1,-0.2 0.107 97.9 115.5-103.7 24.1 -44.1 8.2 -23.1 76 76 A D < + 0 0 61 -3,-2.2 -3,-0.3 1,-0.2 -1,-0.1 -0.747 31.4 170.1 -94.6 91.5 -45.0 4.6 -22.3 77 77 A F + 0 0 40 -2,-1.1 -1,-0.2 1,-0.2 3,-0.1 0.673 69.4 56.7 -73.8 -15.8 -41.9 3.2 -20.6 78 78 A E S S+ 0 0 137 1,-0.2 2,-1.0 -3,-0.1 -1,-0.2 0.931 96.2 54.2 -85.2 -49.2 -43.6 0.0 -19.4 79 79 A N + 0 0 119 1,-0.2 -6,-0.4 -6,-0.1 -1,-0.2 -0.734 58.2 134.2-100.3 96.3 -45.1 -1.8 -22.4 80 80 A V + 0 0 4 -2,-1.0 -9,-2.4 -3,-0.1 24,-0.2 0.430 23.0 128.0-124.8 -1.9 -42.4 -2.3 -25.1 81 81 A L - 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