==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 13-MAY-98 1BFA . COMPND 2 MOLECULE: BIFUNCTIONAL AMYLASE/SERINE PROTEASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: ZEA MAYS; . AUTHOR C.A.BEHNKE,V.C.YEE,I.LE TRONG,L.C.PEDERSEN,R.E.STENKAMP, . 116 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6481.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 72 62.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 3.4 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 . 1 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.7 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 . 5 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 36 31.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 3.4 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 0 0 0 0 1 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 S 0 0 94 0, 0.0 2,-2.5 0, 0.0 6,-2.4 0.000 360.0 360.0 360.0 -7.8 4.1 14.1 6.0 2 6 A a + 0 0 30 5,-0.2 3,-0.0 4,-0.1 0, 0.0 -0.350 360.0 109.0 -76.3 62.5 7.6 14.0 7.4 3 7 A V S > >S- 0 0 63 -2,-2.5 5,-1.8 5,-0.1 3,-1.5 -0.954 81.0 -87.9-135.2 150.5 8.9 17.0 5.6 4 8 A P B 3 5S+a 8 0A 17 0, 0.0 6,-0.2 0, 0.0 3,-0.1 -0.354 117.5 26.3 -57.9 137.8 9.8 20.5 6.8 5 9 A G T 3 5S+ 0 0 31 3,-2.5 5,-0.1 1,-0.3 -3,-0.1 -0.193 123.4 56.5 99.5 -43.2 6.7 22.7 6.8 6 10 A W T < 5S- 0 0 196 -3,-1.5 -1,-0.3 2,-0.2 -4,-0.1 0.546 130.0 -17.4 -88.5-119.6 4.4 19.7 7.2 7 11 A A T 5S+ 0 0 26 -6,-2.4 -5,-0.2 -3,-0.1 44,-0.1 0.688 134.5 59.4 -62.6 -17.2 4.8 17.2 10.1 8 12 A I B > + 0 0 4 30,-0.1 4,-1.7 3,-0.1 3,-1.3 0.821 60.6 175.7 53.3 51.3 15.4 21.1 16.3 14 18 A P H 3> S+ 0 0 68 0, 0.0 4,-1.4 0, 0.0 3,-0.2 0.863 80.9 48.2 -48.4 -47.5 17.1 24.5 17.0 15 19 A S H 3> S+ 0 0 11 1,-0.2 4,-1.6 24,-0.2 25,-0.3 0.743 105.3 57.9 -69.1 -23.9 18.0 23.4 20.6 16 20 A b H <> S+ 0 0 0 -3,-1.3 4,-2.2 2,-0.2 -1,-0.2 0.869 100.5 57.3 -76.0 -32.4 19.4 20.1 19.5 17 21 A R H X S+ 0 0 59 -4,-1.7 4,-2.8 1,-0.2 3,-0.3 0.984 110.5 44.3 -57.5 -53.9 21.9 21.8 17.2 18 22 A W H X S+ 0 0 114 -4,-1.4 4,-2.2 1,-0.3 -1,-0.2 0.793 111.9 50.9 -60.0 -39.7 23.3 23.7 20.2 19 23 A Y H X S+ 0 0 16 -4,-1.6 4,-1.9 2,-0.2 -1,-0.3 0.854 112.3 48.5 -68.6 -33.0 23.4 20.7 22.5 20 24 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 -3,-0.3 5,-0.4 0.940 115.3 43.3 -72.1 -44.2 25.3 18.8 19.8 21 25 A T H X>S+ 0 0 3 -4,-2.8 5,-1.4 -5,-0.2 6,-1.1 0.839 110.4 56.9 -71.1 -32.1 27.8 21.6 19.3 22 26 A S H X5S+ 0 0 11 -4,-2.2 4,-0.6 -5,-0.2 -1,-0.2 0.964 115.2 37.0 -62.5 -48.2 28.1 22.2 23.0 23 27 A R H <5S+ 0 0 145 -4,-1.9 -2,-0.2 2,-0.1 -3,-0.1 0.967 131.1 26.7 -68.9 -54.0 29.2 18.6 23.6 24 28 A T H <5S+ 0 0 32 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.1 0.974 134.9 27.9 -76.3 -56.8 31.2 18.0 20.5 25 29 A c H <5S- 0 0 27 -4,-0.7 -3,-0.2 -5,-0.4 -2,-0.1 0.665 95.0-130.6 -78.8 -23.5 32.5 21.5 19.5 26 30 A G S <> - 0 0 86 0, 0.0 4,-2.2 0, 0.0 3,-1.2 -0.368 41.2-111.0 -62.5 140.6 23.3 24.2 32.2 33 37 A W H 3> S+ 0 0 145 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.856 117.1 50.5 -39.8 -52.0 23.9 20.8 30.5 34 38 A P H 3> S+ 0 0 98 0, 0.0 4,-2.8 0, 0.0 -1,-0.3 0.862 110.5 50.5 -60.0 -33.9 20.5 19.4 31.7 35 39 A E H <> S+ 0 0 51 -3,-1.2 4,-2.2 2,-0.2 5,-0.2 0.930 109.1 50.7 -68.7 -43.7 18.7 22.5 30.5 36 40 A L H X S+ 0 0 9 -4,-2.2 4,-1.2 1,-0.2 -17,-0.2 0.906 114.8 44.6 -57.5 -43.9 20.4 22.2 27.1 37 41 A K H >X S+ 0 0 60 -4,-2.4 4,-2.8 -5,-0.3 3,-0.5 0.962 109.7 53.5 -66.4 -53.3 19.3 18.6 26.9 38 42 A R H 3X S+ 0 0 150 -4,-2.8 4,-3.1 1,-0.3 -2,-0.2 0.899 107.8 50.1 -48.2 -52.2 15.8 19.1 28.1 39 43 A R H 3X S+ 0 0 95 -4,-2.2 4,-1.9 1,-0.2 -1,-0.3 0.837 111.6 49.9 -59.3 -35.4 15.0 21.7 25.5 40 44 A b H < S+ 0 0 0 -4,-1.7 3,-1.4 1,-0.2 -1,-0.2 0.901 107.2 48.5 -70.1 -44.5 12.0 16.2 19.6 45 49 A A H 3< S+ 0 0 37 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.754 100.0 67.9 -69.1 -24.4 9.0 14.7 21.4 46 50 A D T 3< S+ 0 0 122 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.602 87.6 85.1 -71.0 -8.3 6.8 17.4 19.9 47 51 A I S < S- 0 0 6 -3,-1.4 5,-0.1 -4,-0.1 -39,-0.1 -0.749 99.1 -95.7 -95.0 137.3 7.4 15.7 16.5 48 52 A P >> - 0 0 41 0, 0.0 3,-1.2 0, 0.0 4,-0.9 -0.231 35.8-115.7 -50.6 140.0 5.2 12.7 15.6 49 53 A A G >4 S+ 0 0 36 1,-0.3 3,-1.1 2,-0.2 56,-0.5 0.878 114.6 53.3 -44.8 -47.5 6.9 9.4 16.5 50 54 A Y G 34 S+ 0 0 116 54,-0.3 4,-0.4 1,-0.2 3,-0.3 0.812 109.4 47.4 -62.1 -31.1 7.1 8.4 12.9 51 55 A a G <> S+ 0 0 0 -3,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.530 85.5 94.5 -89.5 -4.8 8.8 11.6 11.8 52 56 A R H S+ 0 0 6 -4,-0.4 4,-2.8 -3,-0.3 -1,-0.2 0.922 112.5 53.3 -70.7 -40.6 14.3 9.8 12.7 54 58 A T H > S+ 0 0 41 -4,-0.4 4,-2.7 1,-0.2 -2,-0.2 0.916 106.2 53.8 -57.8 -43.6 13.7 11.9 9.6 55 59 A A H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.920 108.9 48.0 -57.2 -47.5 14.0 15.0 11.7 56 60 A L H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 -2,-0.2 0.950 109.8 53.6 -57.8 -48.5 17.4 13.8 13.0 57 61 A S H X>S+ 0 0 22 -4,-2.8 4,-3.1 1,-0.2 5,-0.6 0.918 110.3 47.1 -52.5 -46.6 18.4 13.1 9.5 58 62 A I H X5S+ 0 0 11 -4,-2.7 4,-2.2 1,-0.2 17,-1.1 0.932 111.4 49.9 -63.5 -47.4 17.5 16.6 8.5 59 63 A L H <5S+ 0 0 0 -4,-2.9 16,-0.4 15,-0.2 -1,-0.2 0.912 119.6 39.1 -59.0 -39.2 19.3 18.2 11.4 60 64 A M H <5S+ 0 0 0 -4,-3.0 16,-2.7 15,-0.2 -2,-0.2 0.986 135.7 13.4 -74.4 -61.1 22.4 16.1 10.6 61 65 A D H <5S- 0 0 39 -4,-3.1 -3,-0.2 14,-0.2 -2,-0.2 0.517 100.6-132.5 -98.7 -5.2 22.6 16.1 6.8 62 66 A G << - 0 0 18 -4,-2.2 2,-0.3 -5,-0.6 12,-0.2 0.049 14.7-120.2 76.5 169.4 20.1 18.9 6.0 63 67 A A B -B 73 0B 25 10,-2.3 10,-3.5 -5,-0.1 -1,-0.0 -0.992 4.3-145.9-150.8 152.3 17.3 19.0 3.4 64 68 A I - 0 0 102 -2,-0.3 8,-0.1 8,-0.2 6,-0.0 -0.948 16.7-155.4-125.0 105.4 16.1 20.9 0.4 65 69 A P - 0 0 29 0, 0.0 -2,-0.0 0, 0.0 -60,-0.0 -0.619 28.6-108.3 -77.5 137.9 12.3 21.3 -0.0 66 70 A P + 0 0 133 0, 0.0 4,-0.2 0, 0.0 3,-0.1 -0.331 66.7 100.0 -64.7 151.9 11.2 21.9 -3.7 67 71 A G S S- 0 0 46 2,-0.1 0, 0.0 1,-0.1 0, 0.0 -0.790 83.9 -71.7 151.1 166.9 9.9 25.3 -4.6 68 72 A P S S+ 0 0 141 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.824 131.1 20.0 -54.0 -40.6 10.8 28.7 -6.2 69 73 A D S S+ 0 0 154 -3,-0.1 -2,-0.1 2,-0.1 0, 0.0 0.879 79.8 171.1 -93.5 -69.8 13.1 29.6 -3.3 70 74 A A - 0 0 36 -4,-0.2 2,-0.3 1,-0.1 -3,-0.1 0.977 15.4-163.9 55.3 85.0 14.0 26.3 -1.6 71 75 A Q - 0 0 126 -5,-0.1 2,-0.3 1,-0.1 -1,-0.1 -0.674 31.8 -92.0 -97.0 155.5 16.7 27.0 1.0 72 76 A L - 0 0 73 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.503 43.5-149.7 -68.0 123.9 18.8 24.3 2.6 73 77 A E B -B 63 0B 5 -10,-3.5 -10,-2.3 -2,-0.3 -1,-0.0 -0.774 49.5 -31.1 -96.9 142.4 17.1 23.3 5.9 74 78 A G + 0 0 13 -2,-0.3 -15,-0.2 -12,-0.2 -14,-0.1 -0.043 66.5 146.9 52.4-147.0 19.2 22.1 8.8 75 79 A R - 0 0 75 -17,-1.1 2,-0.6 -16,-0.4 -14,-0.2 0.458 49.7-107.6 84.0 134.5 22.5 20.2 8.5 76 80 A L - 0 0 0 -16,-2.7 2,-0.2 8,-0.1 12,-0.1 -0.843 39.5-166.5 -94.4 119.6 25.5 20.3 10.8 77 81 A E - 0 0 98 -2,-0.6 2,-0.2 1,-0.1 10,-0.1 -0.559 30.2 -77.2-102.9 170.1 28.4 22.2 9.2 78 82 A D - 0 0 91 -2,-0.2 -1,-0.1 5,-0.1 3,-0.0 -0.421 42.0-164.7 -69.9 137.3 32.0 22.4 10.2 79 83 A L B > -C 82 0C 57 3,-2.9 3,-2.7 -2,-0.2 2,-0.1 -0.812 44.3 -71.4-117.0 156.3 33.1 24.6 13.1 80 84 A P T 3 S- 0 0 128 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.294 122.4 -8.1 -49.3 112.9 36.6 25.8 14.0 81 85 A G T 3 S+ 0 0 88 1,-0.1 -3,-0.0 -2,-0.1 0, 0.0 0.826 121.6 93.6 65.3 32.0 38.3 22.6 15.1 82 86 A c B < -C 79 0C 6 -3,-2.7 -3,-2.9 -56,-0.0 -57,-0.1 -0.631 64.2-156.1-155.0 82.8 35.1 20.7 15.1 83 87 A P >> - 0 0 51 0, 0.0 4,-1.4 0, 0.0 3,-1.3 -0.294 28.5-113.1 -65.0 153.2 34.4 18.8 11.9 84 88 A R H 3> S+ 0 0 37 1,-0.3 4,-2.0 2,-0.2 5,-0.1 0.729 113.3 64.3 -56.6 -22.8 30.9 17.9 10.7 85 89 A E H 3> S+ 0 0 116 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.840 100.1 50.0 -73.4 -33.7 31.8 14.2 11.2 86 90 A V H <> S+ 0 0 73 -3,-1.3 4,-1.3 2,-0.2 -2,-0.2 0.950 112.7 46.3 -69.1 -48.7 32.2 14.6 15.0 87 91 A Q H X S+ 0 0 1 -4,-1.4 4,-2.3 1,-0.2 -2,-0.2 0.886 110.3 53.8 -60.0 -43.5 28.9 16.4 15.4 88 92 A R H X S+ 0 0 40 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.917 102.0 58.2 -59.0 -47.0 27.1 13.8 13.3 89 93 A G H < S+ 0 0 32 -4,-1.7 4,-0.3 1,-0.2 -1,-0.2 0.877 114.0 37.5 -52.5 -43.1 28.3 10.9 15.3 90 94 A F H >< S+ 0 0 18 -4,-1.3 3,-1.2 -3,-0.2 -1,-0.2 0.840 110.1 59.6 -78.7 -37.9 26.8 12.3 18.5 91 95 A A H >< S+ 0 0 0 -4,-2.3 3,-1.7 1,-0.3 -2,-0.2 0.883 95.7 64.7 -59.7 -35.1 23.6 13.7 16.9 92 96 A A T 3< S+ 0 0 16 -4,-2.2 3,-0.4 1,-0.3 -1,-0.3 0.770 96.4 58.4 -59.6 -25.4 22.7 10.3 15.7 93 97 A T T X S+ 0 0 51 -3,-1.2 3,-0.9 -4,-0.3 6,-0.5 0.432 71.8 106.3 -87.2 -0.8 22.3 9.1 19.4 94 98 A L T < S+ 0 0 0 -3,-1.7 6,-2.9 1,-0.2 7,-0.3 0.799 78.8 46.7 -50.3 -40.6 19.6 11.6 20.4 95 99 A V T 3 S+ 0 0 0 -3,-0.4 7,-1.8 5,-0.2 -1,-0.2 0.765 88.1 114.7 -75.6 -23.6 16.6 9.3 20.5 96 100 A T S X >S- 0 0 49 -3,-0.9 5,-2.7 5,-0.2 3,-1.2 -0.032 81.6-118.3 -46.7 144.3 18.6 6.6 22.5 97 101 A E T 3 5S+ 0 0 157 12,-0.4 -1,-0.2 1,-0.3 13,-0.1 0.733 118.4 63.5 -57.6 -21.2 17.4 5.9 26.0 98 102 A A T 3 5S+ 0 0 68 -5,-0.1 -1,-0.3 2,-0.0 -4,-0.1 0.880 121.0 17.1 -67.9 -41.4 20.9 7.2 26.9 99 103 A E T < 5S- 0 0 40 -3,-1.2 -4,-0.2 -6,-0.5 -5,-0.1 0.620 143.4 -18.8 -96.8-106.5 19.9 10.5 25.5 100 104 A d T 5S- 0 0 17 -6,-2.9 -3,-0.2 -7,-0.2 -5,-0.2 0.639 72.0-147.7 -81.1 -18.0 16.3 11.5 25.0 101 105 A N < + 0 0 89 -5,-2.7 2,-0.4 -7,-0.3 -5,-0.2 0.928 36.7 158.1 47.4 65.1 14.8 7.9 25.0 102 106 A L - 0 0 33 -7,-1.8 2,-0.2 6,-0.1 -1,-0.2 -0.898 41.6-113.5-120.8 146.0 12.0 8.5 22.5 103 107 A A - 0 0 41 -2,-0.4 6,-0.2 6,-0.2 -51,-0.2 -0.543 29.6-165.9 -79.8 137.6 10.0 6.1 20.3 104 108 A T > - 0 0 6 4,-1.5 3,-2.3 -2,-0.2 -54,-0.3 -0.325 51.0 -67.7-102.8-165.1 10.4 6.2 16.6 105 109 A I T 3 S+ 0 0 130 -56,-0.5 -55,-0.1 -55,-0.3 4,-0.1 0.774 132.7 60.6 -59.2 -24.1 8.2 4.6 13.9 106 110 A S T 3 S- 0 0 68 2,-0.3 -1,-0.3 4,-0.3 3,-0.1 0.605 109.9-121.5 -80.1 -12.5 9.5 1.2 15.1 107 111 A G S < S+ 0 0 56 -3,-2.3 2,-0.3 1,-0.3 -2,-0.1 0.297 86.4 97.3 88.0 -13.4 8.1 1.7 18.6 108 112 A V S S- 0 0 82 2,-0.2 2,-2.2 -5,-0.1 -4,-1.5 -0.827 89.5-108.6-108.5 149.5 11.6 1.3 19.9 109 113 A A S S+ 0 0 23 -2,-0.3 -12,-0.4 -6,-0.2 2,-0.3 -0.446 83.2 94.7 -76.5 68.4 13.9 4.3 20.8 110 114 A E - 0 0 102 -2,-2.2 -4,-0.3 -14,-0.1 -2,-0.2 -0.987 55.3-156.2-158.7 150.6 16.3 3.9 17.9 111 115 A e >> + 0 0 17 -2,-0.3 3,-0.9 -19,-0.2 4,-0.5 -0.731 15.3 180.0-128.9 82.0 17.0 5.1 14.4 112 116 A P T 34 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 0.685 79.9 44.9 -56.7 -24.2 19.1 2.4 12.6 113 117 A W T 34 S+ 0 0 142 1,-0.1 -2,-0.0 0, 0.0 0, 0.0 0.684 89.4 86.3 -97.3 -18.7 19.4 4.2 9.3 114 118 A I T <4 S+ 0 0 3 -3,-0.9 2,-0.7 -22,-0.1 -1,-0.1 0.886 79.0 61.1 -47.1 -59.2 20.2 7.7 10.5 115 119 A L < 0 0 97 -4,-0.5 -1,-0.1 1,-0.3 -26,-0.0 -0.695 360.0 360.0 -79.4 116.0 24.0 7.5 10.8 116 120 A G 0 0 95 -2,-0.7 -1,-0.3 0, 0.0 -2,-0.1 0.924 360.0 360.0 88.0 360.0 25.4 6.7 7.4