==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 29-JUN-06 2HI9 . COMPND 2 MOLECULE: PLASMA SERINE PROTEASE INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR W.LI,T.E.ADAMS,J.A.HUNTINGTON . 1056 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46845.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 770 72.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 71 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 218 20.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 99 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 90 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 240 22.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 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 1 0 0 3 0 0 6 4 5 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 3 3 0 0 2 1 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 . 3 0 3 0 6 6 3 3 0 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 3 0 0 0 3 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 25 A S 0 0 187 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-148.6 25.1 1.8 -34.1 2 26 A R - 0 0 204 2,-0.0 2,-0.4 1,-0.0 0, 0.0 -0.740 360.0-110.8-105.0 151.6 21.6 3.3 -34.2 3 27 A R + 0 0 110 -2,-0.3 2,-0.2 1,-0.0 275,-0.0 -0.653 40.1 161.4 -81.7 124.4 19.6 4.8 -37.1 4 28 A D > - 0 0 23 -2,-0.4 4,-2.7 1,-0.2 5,-0.4 -0.734 23.7-157.7-145.9 89.2 19.1 8.6 -37.0 5 29 A F H > S+ 0 0 12 -2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.812 85.1 44.8 -31.7 -69.0 18.1 10.1 -40.3 6 30 A T H > S+ 0 0 13 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.930 120.3 36.6 -48.6 -61.3 19.2 13.8 -39.9 7 31 A F H > S+ 0 0 1 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.802 116.4 53.5 -68.7 -27.5 22.6 13.3 -38.2 8 32 A D H X S+ 0 0 20 -4,-2.7 4,-2.1 2,-0.2 -1,-0.2 0.879 111.3 47.3 -72.3 -36.8 23.4 10.2 -40.4 9 33 A L H X S+ 0 0 0 -4,-2.8 4,-3.1 -5,-0.4 5,-0.2 0.928 110.5 52.7 -68.1 -44.6 22.6 12.3 -43.5 10 34 A Y H X S+ 0 0 0 -4,-2.8 4,-3.0 -5,-0.3 5,-0.2 0.957 112.0 45.0 -53.8 -51.9 24.8 15.1 -42.1 11 35 A R H X S+ 0 0 53 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.870 112.1 52.0 -61.9 -36.9 27.7 12.7 -41.6 12 36 A A H X S+ 0 0 21 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.962 113.5 44.1 -64.1 -48.9 27.1 11.2 -45.0 13 37 A L H X S+ 0 0 12 -4,-3.1 4,-1.2 1,-0.2 3,-0.3 0.923 114.9 47.2 -61.9 -47.1 27.2 14.6 -46.6 14 38 A A H < S+ 0 0 7 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.864 109.3 54.5 -64.4 -35.7 30.2 15.9 -44.7 15 39 A S H < S+ 0 0 89 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.812 108.3 50.0 -67.4 -30.2 32.2 12.7 -45.4 16 40 A A H < S+ 0 0 84 -4,-1.4 -1,-0.2 -3,-0.3 -2,-0.2 0.734 120.5 34.8 -79.9 -23.6 31.7 13.2 -49.1 17 41 A A S >< S- 0 0 18 -4,-1.2 3,-0.9 -3,-0.2 -1,-0.2 -0.502 79.8-173.7-132.9 67.8 32.8 16.8 -49.0 18 42 A P T 3 + 0 0 80 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.144 69.3 21.3 -58.7 153.8 35.6 17.2 -46.4 19 43 A S T 3 S+ 0 0 100 1,-0.2 2,-0.3 163,-0.0 -5,-0.0 0.724 105.8 106.8 60.7 23.3 37.0 20.7 -45.6 20 44 A Q S < S- 0 0 111 -3,-0.9 -1,-0.2 -6,-0.2 -3,-0.1 -0.899 77.4 -98.3-131.5 161.0 33.8 22.3 -46.9 21 45 A N - 0 0 54 -2,-0.3 2,-0.4 335,-0.1 333,-0.2 -0.341 35.6-157.9 -67.7 158.0 30.8 24.0 -45.5 22 46 A I E +A 353 0A 1 331,-1.8 331,-2.4 245,-0.1 2,-0.3 -0.990 17.9 166.2-139.5 130.6 27.7 21.7 -45.3 23 47 A F E +A 352 0A 0 -2,-0.4 285,-0.4 329,-0.2 2,-0.3 -0.901 7.4 136.1-155.2 123.7 24.2 23.1 -45.2 24 48 A F E -A 351 0A 0 327,-1.8 327,-2.2 -2,-0.3 244,-0.1 -0.974 48.2-108.9-156.8 167.4 20.8 21.6 -45.6 25 49 A S > - 0 0 0 -2,-0.3 4,-2.6 325,-0.2 5,-0.3 -0.877 20.8-169.2-108.2 104.0 17.3 21.5 -44.2 26 50 A P H > S+ 0 0 5 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.933 90.0 47.5 -54.2 -49.7 16.5 18.2 -42.4 27 51 A V H > S+ 0 0 10 321,-1.5 4,-1.2 1,-0.2 322,-0.1 0.854 112.7 48.4 -63.9 -34.7 12.8 19.0 -42.2 28 52 A S H > S+ 0 0 2 321,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.931 112.1 48.5 -71.4 -44.7 12.5 20.0 -45.9 29 53 A I H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.896 112.6 47.2 -63.2 -41.3 14.3 16.9 -47.1 30 54 A S H X S+ 0 0 20 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.808 110.9 52.8 -73.5 -24.9 12.3 14.6 -45.0 31 55 A M H X S+ 0 0 2 -4,-1.2 4,-2.6 -5,-0.2 -2,-0.2 0.917 107.6 51.2 -72.5 -42.1 9.1 16.3 -46.2 32 56 A S H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.899 112.2 47.6 -59.9 -40.1 10.1 15.9 -49.8 33 57 A L H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.917 110.5 49.6 -68.2 -44.7 10.7 12.2 -49.1 34 58 A A H < S+ 0 0 1 -4,-2.3 4,-0.4 1,-0.2 -2,-0.2 0.918 110.2 52.1 -59.6 -43.4 7.4 11.7 -47.3 35 59 A M H >< S+ 0 0 0 -4,-2.6 3,-1.3 1,-0.2 4,-0.3 0.923 109.1 51.0 -56.8 -44.6 5.7 13.4 -50.2 36 60 A L H >< S+ 0 0 8 -4,-1.9 3,-2.0 1,-0.3 -2,-0.2 0.899 100.6 60.5 -61.6 -43.1 7.5 11.0 -52.6 37 61 A S G >< S+ 0 0 2 -4,-2.4 3,-0.8 1,-0.3 -1,-0.3 0.580 85.8 82.3 -62.6 -8.4 6.3 8.0 -50.6 38 62 A L G < S+ 0 0 51 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.815 102.9 30.2 -67.2 -29.7 2.8 9.1 -51.5 39 63 A G G < S+ 0 0 1 -3,-2.0 253,-1.6 -4,-0.3 254,-0.9 0.107 106.9 95.4-115.2 19.7 3.1 7.5 -54.9 40 64 A A < - 0 0 10 -3,-0.8 2,-0.3 252,-0.2 250,-0.2 -0.651 53.4-163.2-106.0 165.5 5.5 4.7 -53.8 41 65 A G >> - 0 0 11 248,-2.3 4,-1.7 -2,-0.2 3,-1.5 -0.867 41.1 -5.4-142.9 176.6 4.7 1.1 -52.8 42 66 A S H 3> S- 0 0 74 -2,-0.3 4,-2.0 1,-0.3 5,-0.2 -0.004 125.5 -8.5 40.2-130.0 5.9 -2.1 -51.2 43 67 A S H 3> S+ 0 0 63 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.712 132.9 63.8 -68.3 -22.0 9.5 -2.0 -50.1 44 68 A T H <> S+ 0 0 1 -3,-1.5 4,-1.3 2,-0.2 239,-0.2 0.956 108.7 38.3 -67.6 -49.7 10.1 1.3 -51.9 45 69 A K H >X S+ 0 0 44 -4,-1.7 4,-2.3 2,-0.2 3,-1.0 0.978 117.5 49.2 -63.3 -56.6 7.7 3.2 -49.7 46 70 A M H 3X S+ 0 0 62 -4,-2.0 4,-2.9 1,-0.3 5,-0.5 0.855 104.9 59.0 -50.9 -41.4 8.6 1.4 -46.5 47 71 A Q H 3X S+ 0 0 43 -4,-2.0 4,-1.7 1,-0.2 -1,-0.3 0.902 111.3 43.3 -55.7 -40.3 12.3 2.0 -47.2 48 72 A I H S+ 0 0 3 -4,-2.3 5,-1.9 2,-0.2 4,-0.3 0.919 119.7 40.3 -60.7 -46.2 9.2 5.8 -44.1 50 74 A E H ><5S+ 0 0 124 -4,-2.9 3,-1.3 1,-0.2 -1,-0.2 0.879 112.2 56.4 -70.5 -38.7 11.5 3.7 -42.0 51 75 A G H 3<5S+ 0 0 9 -4,-1.7 -1,-0.2 -5,-0.5 -2,-0.2 0.843 104.0 54.2 -61.3 -33.4 14.6 5.5 -43.4 52 76 A L T 3<5S- 0 0 15 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.586 115.1-119.7 -76.6 -10.5 13.1 8.8 -42.2 53 77 A G T < 5 + 0 0 62 -3,-1.3 -3,-0.2 -4,-0.3 -2,-0.1 0.777 50.3 170.5 77.9 26.7 12.7 7.3 -38.7 54 78 A L < - 0 0 34 -5,-1.9 2,-1.6 1,-0.1 3,-0.2 -0.424 41.2-119.5 -72.4 144.4 9.0 7.7 -38.6 55 79 A N > + 0 0 74 1,-0.2 4,-2.0 -2,-0.1 -1,-0.1 -0.637 43.1 163.7 -86.7 84.6 7.1 6.0 -35.7 56 80 A L T 4 S+ 0 0 52 -2,-1.6 -1,-0.2 1,-0.2 5,-0.1 0.747 70.2 66.6 -72.3 -24.1 4.9 3.7 -37.7 57 81 A Q T 4 S+ 0 0 186 -3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.943 111.6 31.7 -60.8 -47.9 4.2 1.7 -34.6 58 82 A K T 4 S+ 0 0 133 -3,-0.1 2,-0.3 1,-0.1 -2,-0.2 0.831 121.4 39.9 -81.9 -35.3 2.3 4.7 -33.1 59 83 A S S < S- 0 0 33 -4,-2.0 2,-0.1 3,-0.0 -1,-0.1 -0.867 72.5-120.3-123.9 153.6 0.8 6.4 -36.1 60 84 A S > - 0 0 54 -2,-0.3 4,-1.8 1,-0.1 3,-0.2 -0.413 36.0-110.1 -79.4 161.1 -0.9 5.4 -39.4 61 85 A E H > S+ 0 0 70 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.929 120.9 57.4 -56.4 -41.6 0.6 6.6 -42.6 62 86 A K H > S+ 0 0 168 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.880 105.0 48.6 -56.7 -42.9 -2.4 8.9 -42.9 63 87 A E H > S+ 0 0 111 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.859 109.7 53.1 -67.9 -34.6 -1.7 10.6 -39.6 64 88 A L H X S+ 0 0 33 -4,-1.8 4,-2.4 2,-0.2 -2,-0.2 0.924 109.3 47.5 -66.5 -44.9 2.0 11.1 -40.6 65 89 A H H X S+ 0 0 21 -4,-2.4 4,-3.3 1,-0.2 5,-0.2 0.937 110.2 52.6 -61.9 -44.5 1.0 12.8 -43.8 66 90 A R H X S+ 0 0 98 -4,-2.2 4,-2.9 1,-0.2 5,-0.3 0.901 107.1 55.5 -55.3 -40.4 -1.4 15.0 -41.9 67 91 A G H X S+ 0 0 38 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.973 111.6 40.4 -56.6 -56.4 1.5 15.8 -39.7 68 92 A F H X S+ 0 0 29 -4,-2.4 4,-3.3 2,-0.2 -2,-0.2 0.897 113.6 54.1 -60.3 -42.4 3.7 17.0 -42.6 69 93 A Q H X S+ 0 0 41 -4,-3.3 4,-2.3 2,-0.2 -1,-0.2 0.946 112.1 44.1 -58.0 -48.8 0.8 18.8 -44.3 70 94 A Q H X S+ 0 0 92 -4,-2.9 4,-1.8 -5,-0.2 -1,-0.2 0.918 114.1 50.7 -62.0 -43.6 0.0 20.7 -41.1 71 95 A L H X S+ 0 0 21 -4,-2.7 4,-1.5 -5,-0.3 -2,-0.2 0.907 107.9 52.9 -60.8 -42.7 3.8 21.4 -40.6 72 96 A L H >X S+ 0 0 5 -4,-3.3 4,-2.2 1,-0.2 3,-0.7 0.954 106.9 52.3 -57.9 -49.8 4.1 22.6 -44.2 73 97 A Q H 3< S+ 0 0 102 -4,-2.3 4,-0.5 1,-0.3 -1,-0.2 0.867 108.0 51.0 -55.2 -40.5 1.2 25.1 -43.6 74 98 A E H 3< S+ 0 0 78 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.795 109.6 50.8 -69.3 -29.2 2.8 26.5 -40.5 75 99 A L H << S+ 0 0 9 -4,-1.5 9,-0.5 -3,-0.7 -2,-0.2 0.899 112.8 43.0 -75.6 -42.0 6.1 27.1 -42.3 76 100 A N S < S+ 0 0 62 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.558 90.1 117.2 -77.7 -7.5 4.6 28.9 -45.2 77 101 A Q S S- 0 0 105 -4,-0.5 7,-0.2 -5,-0.3 -3,-0.1 -0.492 78.7-114.6 -63.9 111.6 2.6 30.7 -42.5 78 102 A P - 0 0 102 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.245 37.5-172.9 -53.0 127.2 3.7 34.4 -42.8 79 103 A R > - 0 0 35 1,-0.2 3,-2.4 -4,-0.1 -2,-0.0 -0.938 33.0-107.3-134.3 112.2 5.5 35.5 -39.7 80 104 A D T 3 S- 0 0 122 -2,-0.4 2,-0.2 1,-0.3 -1,-0.2 0.388 103.8 -8.7 10.4 -99.9 6.6 39.1 -39.0 81 105 A G T 3 S+ 0 0 23 1,-0.2 84,-1.7 84,-0.1 136,-0.3 -0.526 120.6 83.6-116.7 61.0 10.3 39.0 -39.5 82 106 A F E < +I 164 0B 9 -3,-2.4 2,-0.9 -2,-0.2 82,-0.2 -0.307 56.7 173.4-156.8 54.3 10.8 35.3 -39.8 83 107 A Q E -I 163 0B 93 80,-0.8 80,-0.8 -3,-0.1 2,-0.5 -0.629 8.4-172.6 -82.0 105.9 10.0 34.5 -43.5 84 108 A L E -I 162 0B 10 -2,-0.9 2,-0.5 -9,-0.5 78,-0.2 -0.823 1.7-169.9 -96.4 127.8 10.6 30.9 -44.5 85 109 A S E +I 161 0B 48 76,-2.2 76,-1.7 -2,-0.5 2,-0.3 -0.902 15.1 158.5-127.4 106.4 10.3 30.1 -48.2 86 110 A L E -I 160 0B 20 -2,-0.5 2,-0.3 74,-0.2 74,-0.2 -0.924 12.0-175.4-126.5 150.4 10.4 26.5 -49.4 87 111 A G E -I 159 0B 9 72,-2.4 72,-1.9 -2,-0.3 2,-0.4 -0.994 12.0-162.1-147.3 154.1 9.2 24.7 -52.5 88 112 A N E +I 158 0B 9 23,-0.4 25,-1.2 -2,-0.3 2,-0.3 -0.991 14.6 169.3-133.1 139.6 8.8 21.3 -54.0 89 113 A A E -Ij 157 113B 0 68,-1.7 68,-2.4 -2,-0.4 2,-0.4 -0.984 19.6-148.4-152.3 140.8 8.3 20.4 -57.7 90 114 A L E -Ij 156 114B 1 23,-2.7 25,-2.9 -2,-0.3 2,-0.5 -0.928 7.6-163.0-113.3 131.3 8.4 17.2 -59.6 91 115 A F E -Ij 155 115B 1 64,-2.9 64,-2.8 -2,-0.4 2,-0.4 -0.961 11.8-173.7-118.3 117.4 9.5 17.0 -63.3 92 116 A T E -Ij 154 116B 1 23,-1.5 25,-2.6 -2,-0.5 62,-0.2 -0.901 28.1-105.7-115.1 138.1 8.6 13.8 -65.2 93 117 A D E > - 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