==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-DEC-07 3BSG . COMPND 2 MOLECULE: ALPHA-AMYLASE TYPE A ISOZYME; . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR N.AGHAJARI,X.ROBERT,R.HASER . 404 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14969.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 269 66.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 8.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 39 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 25 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 23.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.5 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 2 1 0 0 0 2 1 0 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 5 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 0 0 PARALLEL BRIDGES PER LADDER . 4 1 0 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 1 0 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 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 H 0 0 77 0, 0.0 2,-0.3 0, 0.0 348,-0.1 0.000 360.0 360.0 360.0 128.6 24.2 20.7 -2.0 2 2 A Q + 0 0 65 2,-0.0 2,-0.4 34,-0.0 33,-0.1 -0.952 360.0 162.6-147.4 124.4 25.2 21.5 1.6 3 3 A V - 0 0 0 -2,-0.3 33,-2.8 316,-0.1 34,-1.8 -0.964 18.9-156.4-145.0 121.9 28.0 23.6 2.9 4 4 A L E -ab 37 321A 2 316,-2.9 318,-2.7 -2,-0.4 2,-0.3 -0.615 3.2-163.1 -97.5 163.2 28.2 25.1 6.4 5 5 A F E -ab 38 322A 0 32,-1.6 34,-2.7 316,-0.3 2,-0.8 -0.972 19.0-135.1-146.5 120.0 30.2 28.1 7.5 6 6 A Q E -ab 39 323A 2 316,-3.3 318,-1.3 -2,-0.3 2,-0.5 -0.725 19.5-159.7 -79.7 114.9 31.0 28.9 11.1 7 7 A G + 0 0 0 32,-2.6 2,-0.3 -2,-0.8 -1,-0.1 -0.125 61.9 34.1 -91.1 36.3 30.2 32.7 11.3 8 8 A F - 0 0 1 -2,-0.5 316,-0.4 32,-0.1 2,-0.3 -0.965 58.9-150.0-169.9 168.0 32.3 33.6 14.3 9 9 A N > - 0 0 14 -2,-0.3 3,-1.6 315,-0.1 4,-0.3 -0.839 47.8 -83.1-138.6 178.2 35.5 32.9 16.3 10 10 A W T 3 S+ 0 0 50 1,-0.3 3,-0.3 -2,-0.3 284,-0.0 0.753 127.9 48.0 -59.1 -22.7 36.5 33.1 19.9 11 11 A E T > S+ 0 0 63 1,-0.2 3,-2.2 2,-0.1 -1,-0.3 0.481 79.8 101.2 -95.7 -6.7 37.2 36.8 19.6 12 12 A S G X + 0 0 1 -3,-1.6 3,-1.8 1,-0.3 -1,-0.2 0.771 68.5 68.3 -53.1 -33.5 33.9 38.0 17.8 13 13 A W G 3 S+ 0 0 57 -4,-0.3 -1,-0.3 -3,-0.3 6,-0.1 0.668 95.5 58.3 -62.5 -14.4 32.2 39.4 20.8 14 14 A K G < S+ 0 0 115 -3,-2.2 -1,-0.3 4,-0.1 -2,-0.2 0.428 72.7 128.1 -92.5 -5.1 34.8 42.2 20.9 15 15 A Q X - 0 0 79 -3,-1.8 3,-1.4 -4,-0.2 4,-0.2 -0.360 65.9-118.6 -56.3 125.8 34.0 43.4 17.4 16 16 A S T 3 S+ 0 0 114 1,-0.2 -1,-0.1 2,-0.1 6,-0.1 -0.421 97.9 19.6 -66.3 140.1 33.4 47.2 17.6 17 17 A G T 3 S- 0 0 60 -2,-0.1 -1,-0.2 -3,-0.1 4,-0.2 0.304 133.3 -62.9 83.3 -15.0 29.9 48.2 16.5 18 18 A G <> - 0 0 12 -3,-1.4 4,-1.9 3,-0.1 48,-0.2 0.139 39.1-110.3 108.5 135.4 28.7 44.6 17.0 19 19 A W H > S+ 0 0 6 46,-0.4 4,-2.5 45,-0.3 5,-0.2 0.964 117.1 48.0 -62.8 -49.1 29.5 41.2 15.5 20 20 A Y H > S+ 0 0 0 45,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.885 109.9 52.3 -61.0 -37.1 26.2 40.8 13.7 21 21 A N H 4 S+ 0 0 66 44,-0.4 4,-0.5 2,-0.2 3,-0.4 0.911 110.5 48.8 -64.5 -40.0 26.3 44.4 12.3 22 22 A M H >< S+ 0 0 45 -4,-1.9 3,-1.9 1,-0.2 4,-0.2 0.945 107.1 56.1 -60.5 -50.3 29.8 43.6 10.9 23 23 A M H >X S+ 0 0 2 -4,-2.5 3,-1.9 1,-0.3 4,-1.3 0.706 88.3 76.0 -55.2 -27.3 28.5 40.2 9.4 24 24 A M T 3< S+ 0 0 70 -4,-1.1 4,-0.4 -3,-0.4 3,-0.3 0.882 96.1 50.7 -53.6 -34.8 25.8 42.1 7.5 25 25 A G T <4 S+ 0 0 61 -3,-1.9 4,-0.3 -4,-0.5 -1,-0.3 0.582 108.0 52.4 -80.1 -9.2 28.7 43.1 5.2 26 26 A K T <> S+ 0 0 56 -3,-1.9 4,-2.2 -4,-0.2 -1,-0.2 0.596 83.3 88.7-101.8 -12.9 29.9 39.5 4.8 27 27 A V H X S+ 0 0 2 -4,-1.3 4,-2.6 -3,-0.3 5,-0.2 0.856 85.5 50.5 -52.4 -47.9 26.6 37.9 3.8 28 28 A D H > S+ 0 0 99 -4,-0.4 4,-2.7 1,-0.2 -1,-0.2 0.948 112.2 46.5 -63.0 -47.0 27.0 38.4 0.0 29 29 A D H > S+ 0 0 63 -4,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.893 112.9 50.1 -60.3 -40.9 30.4 36.9 -0.1 30 30 A I H <>S+ 0 0 1 -4,-2.2 5,-1.7 2,-0.2 3,-0.4 0.945 113.8 44.8 -63.0 -46.8 29.4 33.9 2.0 31 31 A A H ><5S+ 0 0 24 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.918 111.8 52.6 -63.8 -46.3 26.3 33.3 -0.2 32 32 A A H 3<5S+ 0 0 87 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.733 100.7 61.7 -62.1 -27.2 28.4 33.7 -3.4 33 33 A A T 3<5S- 0 0 7 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.437 123.1-104.2 -80.1 -0.4 30.9 31.2 -2.2 34 34 A G T < 5 + 0 0 11 -3,-1.7 2,-0.2 1,-0.3 -3,-0.2 0.610 64.1 157.9 91.2 11.5 28.2 28.5 -2.2 35 35 A V < - 0 0 6 -5,-1.7 -1,-0.3 1,-0.1 -31,-0.2 -0.514 20.3-174.6 -70.9 133.6 27.5 28.3 1.6 36 36 A T + 0 0 27 -33,-2.8 48,-3.1 1,-0.3 2,-0.3 0.707 67.4 26.1-102.0 -23.8 24.1 27.0 2.4 37 37 A H E -ac 4 84A 14 -34,-1.8 -32,-1.6 46,-0.2 2,-0.5 -0.994 61.7-155.3-144.1 134.4 24.0 27.4 6.3 38 38 A V E -ac 5 85A 0 46,-2.4 48,-2.7 -2,-0.3 2,-0.5 -0.933 14.3-141.9-114.1 123.2 25.9 29.8 8.7 39 39 A W E -ac 6 86A 4 -34,-2.7 -32,-2.6 -2,-0.5 48,-0.2 -0.735 22.0-164.8 -83.1 121.2 26.4 28.7 12.3 40 40 A L E - c 0 87A 1 46,-3.0 48,-0.9 -2,-0.5 -32,-0.1 -0.790 24.0 -97.4-103.6 155.7 26.0 31.8 14.6 41 41 A P - 0 0 0 0, 0.0 47,-0.4 0, 0.0 -1,-0.1 -0.070 58.1 -65.1 -68.6 172.0 27.1 32.1 18.3 42 42 A P - 0 0 4 0, 0.0 23,-0.2 0, 0.0 47,-0.1 -0.407 52.3-157.6 -57.1 118.8 25.0 31.5 21.5 43 43 A P + 0 0 1 0, 0.0 20,-0.3 0, 0.0 23,-0.1 0.662 54.9 89.0 -78.3 -21.5 22.5 34.4 21.1 44 44 A S S S- 0 0 6 1,-0.2 20,-0.2 7,-0.2 16,-0.2 -0.285 90.5 -77.9 -82.8 164.4 21.4 34.8 24.7 45 45 A H - 0 0 25 14,-1.4 10,-1.9 11,-0.9 2,-0.4 -0.291 56.4-175.4 -46.9 137.3 22.6 36.7 27.7 46 46 A S B -I 54 0B 21 16,-0.3 6,-0.1 8,-0.3 5,-0.1 -0.999 38.3-135.0-147.3 139.3 25.6 34.8 29.1 47 47 A V S S+ 0 0 96 6,-3.1 2,-0.4 -2,-0.4 -1,-0.1 0.770 98.8 62.8 -64.0 -22.6 27.7 35.3 32.2 48 48 A S S > S- 0 0 22 5,-0.3 3,-1.6 1,-0.1 5,-0.3 -0.850 90.1-127.0-102.4 141.5 30.7 34.7 29.9 49 49 A N T 3 S+ 0 0 68 -2,-0.4 15,-0.3 1,-0.3 16,-0.1 0.837 107.1 56.3 -56.5 -38.4 31.4 37.1 27.0 50 50 A E T 3 S- 0 0 34 14,-0.1 -1,-0.3 1,-0.1 -3,-0.0 0.659 113.3-115.5 -69.7 -17.0 31.5 34.4 24.4 51 51 A G S < S+ 0 0 3 -3,-1.6 -7,-0.2 -10,-0.1 39,-0.1 0.337 81.0 116.8 103.3 -3.8 28.0 33.1 25.3 52 52 A Y + 0 0 19 1,-0.2 41,-0.1 -6,-0.1 -3,-0.1 0.387 69.6 62.0 -83.6 8.3 28.6 29.6 26.6 53 53 A M S S- 0 0 45 -5,-0.3 -6,-3.1 41,-0.0 -5,-0.3 -0.576 80.9-174.4-127.3 64.1 27.4 30.4 30.1 54 54 A P B +I 46 0B 6 0, 0.0 41,-2.9 0, 0.0 -8,-0.3 -0.253 18.6 159.2 -63.9 142.9 23.8 31.3 29.3 55 55 A G + 0 0 0 -10,-1.9 2,-1.8 39,-0.2 -9,-0.1 0.452 67.9 36.0-124.7 -85.3 21.3 32.6 31.9 56 56 A R > - 0 0 63 1,-0.2 3,-1.9 3,-0.1 -11,-0.9 -0.571 69.4-171.2 -78.9 89.1 18.2 34.5 30.7 57 57 A L T 3 S+ 0 0 4 -2,-1.8 -1,-0.2 1,-0.3 54,-0.2 0.701 83.1 48.5 -55.5 -25.1 17.6 32.5 27.5 58 58 A Y T 3 S+ 0 0 19 52,-2.5 2,-1.6 1,-0.2 3,-0.3 0.564 89.0 94.0 -93.2 -7.8 15.0 34.9 26.1 59 59 A D X + 0 0 35 -3,-1.9 -14,-1.4 51,-0.4 3,-0.6 -0.530 38.8 150.2 -87.4 77.5 17.2 37.8 26.8 60 60 A I G > + 0 0 3 -2,-1.6 3,-2.7 1,-0.2 6,-0.2 0.862 63.6 70.1 -72.4 -40.5 18.9 38.2 23.4 61 61 A D G 3 S+ 0 0 108 -3,-0.3 -1,-0.2 1,-0.3 -2,-0.1 0.761 91.4 60.4 -51.8 -26.0 19.4 42.0 23.9 62 62 A A G < S+ 0 0 39 -3,-0.6 -16,-0.3 -6,-0.2 -1,-0.3 0.541 79.7 118.9 -84.4 -1.2 22.0 41.3 26.6 63 63 A S < - 0 0 15 -3,-2.7 3,-0.2 -20,-0.3 -18,-0.1 -0.284 64.0-141.5 -63.6 148.3 24.3 39.5 24.2 64 64 A K S S+ 0 0 123 -15,-0.3 -45,-0.3 -20,-0.2 -1,-0.1 0.779 99.8 61.0 -77.4 -27.6 27.7 40.9 23.5 65 65 A Y S S- 0 0 2 1,-0.3 -45,-2.1 -23,-0.2 -44,-0.4 0.689 123.6 -66.1 -71.7 -24.4 27.4 39.9 19.7 66 66 A G - 0 0 7 -6,-0.2 -1,-0.3 -3,-0.2 -3,-0.2 -0.760 54.6 -80.9 150.7 165.8 24.4 42.1 19.2 67 67 A N > - 0 0 57 -2,-0.2 4,-2.4 -3,-0.1 5,-0.2 -0.251 50.8 -89.3 -90.5 178.5 20.7 42.6 20.2 68 68 A A H > S+ 0 0 22 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.872 124.6 51.3 -57.3 -38.4 17.5 40.8 18.8 69 69 A A H > S+ 0 0 62 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.933 111.9 45.3 -63.7 -48.6 17.0 43.4 16.1 70 70 A E H > S+ 0 0 52 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.921 115.2 48.8 -60.7 -41.0 20.5 43.2 14.7 71 71 A L H X S+ 0 0 0 -4,-2.4 4,-3.1 2,-0.2 5,-0.3 0.952 111.3 48.2 -67.4 -44.7 20.4 39.4 14.9 72 72 A K H X S+ 0 0 105 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.897 111.3 52.0 -62.1 -40.2 17.0 39.2 13.1 73 73 A S H X S+ 0 0 60 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.897 110.6 46.7 -64.4 -41.3 18.3 41.5 10.5 74 74 A L H X S+ 0 0 1 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.947 114.8 46.8 -66.5 -48.7 21.5 39.4 9.9 75 75 A I H X S+ 0 0 2 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.911 111.7 52.7 -60.0 -39.0 19.3 36.2 9.7 76 76 A G H X S+ 0 0 38 -4,-2.9 4,-2.3 -5,-0.3 -1,-0.2 0.927 108.6 48.9 -63.1 -38.8 17.0 38.0 7.4 77 77 A A H X S+ 0 0 31 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.884 110.6 51.6 -70.8 -30.7 19.8 39.0 5.1 78 78 A L H ><>S+ 0 0 3 -4,-2.1 5,-2.8 1,-0.2 3,-1.2 0.956 110.4 47.6 -64.1 -50.9 21.0 35.4 5.2 79 79 A H H ><5S+ 0 0 74 -4,-2.7 3,-1.7 1,-0.3 -2,-0.2 0.844 104.4 61.0 -59.8 -34.0 17.5 34.1 4.2 80 80 A G H 3<5S+ 0 0 67 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.790 106.7 46.6 -66.8 -22.3 17.3 36.7 1.4 81 81 A K T <<5S- 0 0 118 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.274 124.5-104.5-102.3 15.0 20.4 35.1 -0.1 82 82 A G T < 5S+ 0 0 67 -3,-1.7 2,-0.4 1,-0.3 -3,-0.2 0.541 79.0 134.8 76.3 11.9 19.0 31.6 0.3 83 83 A V < - 0 0 2 -5,-2.8 -1,-0.3 -6,-0.2 -46,-0.2 -0.772 46.9-138.5 -98.4 136.4 21.2 30.8 3.3 84 84 A Q E -c 37 0A 59 -48,-3.1 -46,-2.4 -2,-0.4 2,-0.4 -0.405 11.5-132.5 -85.0 164.9 20.0 29.2 6.5 85 85 A A E -c 38 0A 0 88,-0.3 90,-3.4 -48,-0.2 91,-1.5 -0.986 12.9-160.1-123.6 128.8 21.0 30.2 10.0 86 86 A I E -cd 39 176A 0 -48,-2.7 -46,-3.0 -2,-0.4 2,-0.4 -0.877 13.5-141.4-105.4 129.4 22.1 27.6 12.7 87 87 A A E -cd 40 177A 0 89,-3.2 91,-2.3 -2,-0.5 2,-1.0 -0.763 16.0-123.0 -94.1 142.6 21.9 28.7 16.3 88 88 A D E - d 0 178A 1 -48,-0.9 2,-0.8 -47,-0.4 91,-0.2 -0.717 32.6-156.7 -82.0 104.9 24.6 27.6 18.9 89 89 A I E - d 0 179A 1 89,-3.2 91,-2.4 -2,-1.0 2,-0.7 -0.801 15.6-178.2 -91.0 107.5 22.4 25.8 21.4 90 90 A V + 0 0 6 -2,-0.8 91,-0.1 89,-0.2 89,-0.1 -0.879 29.0 133.9-106.6 96.5 24.0 25.7 24.9 91 91 A I + 0 0 5 -2,-0.7 59,-0.2 89,-0.4 -1,-0.1 0.377 41.8 91.1-128.4 4.2 21.6 23.8 27.2 92 92 A N S S+ 0 0 0 88,-0.2 58,-1.9 1,-0.1 2,-0.3 0.879 104.9 10.4 -64.8 -39.8 23.8 21.3 29.1 93 93 A H B -J 149 0C 0 56,-0.3 2,-0.3 -41,-0.1 56,-0.2 -0.890 67.7-170.6-133.8 165.8 24.2 23.9 31.9 94 94 A R - 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