==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR/HYDROLASE 20-AUG-08 3E8L . COMPND 2 MOLECULE: SERINE PROTEINASE INHIBITOR A; . SOURCE 2 ORGANISM_SCIENTIFIC: SAGITTARIA SAGITTIFOLIA; . AUTHOR R.BAO,C.-H.JIANG,C.W.CHI,S.X.LIN,Y.X.CHEN . 622 3 15 15 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24305.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 387 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 214 34.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 1.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 51 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 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 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 18 7 4 13 5 5 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 0 0 2 1 0 3 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 2 C P 0 0 94 0, 0.0 2,-0.5 0, 0.0 70,-0.2 0.000 360.0 360.0 360.0 157.0 -20.2 37.7 -13.9 2 3 C V - 0 0 0 68,-2.6 8,-3.2 8,-0.2 2,-0.3 -0.702 360.0-150.8 -75.8 125.6 -17.4 37.1 -16.2 3 4 C V B -A 9 0A 28 -2,-0.5 169,-0.5 6,-0.3 6,-0.2 -0.713 4.0-130.3-101.8 153.9 -17.9 39.3 -19.3 4 5 C D > - 0 0 3 4,-2.7 3,-2.1 -2,-0.3 169,-0.2 -0.325 46.6 -81.1 -84.9 179.3 -16.8 38.6 -22.8 5 6 C S T 3 S+ 0 0 32 167,-3.4 168,-0.1 1,-0.3 -1,-0.0 0.688 132.5 53.4 -55.6 -20.9 -15.0 41.2 -25.0 6 7 C D T 3 S- 0 0 99 166,-0.2 -1,-0.3 2,-0.2 3,-0.1 0.539 120.1-106.5 -91.0 -8.3 -18.4 42.8 -25.7 7 8 C G S < S+ 0 0 48 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.511 78.6 130.4 94.1 5.5 -19.4 43.3 -22.1 8 9 C D - 0 0 89 1,-0.1 -4,-2.7 3,-0.0 -1,-0.3 -0.727 68.3 -96.5 -94.0 143.1 -21.9 40.5 -22.2 9 10 C A B -A 3 0A 31 -2,-0.3 2,-0.5 -6,-0.2 -6,-0.3 -0.246 40.6-111.4 -58.2 138.4 -21.9 37.7 -19.5 10 11 C V - 0 0 0 -8,-3.2 60,-3.1 60,-0.3 2,-0.3 -0.604 36.8-137.5 -74.0 120.0 -20.1 34.6 -20.6 11 12 C Q B -B 69 0B 105 -2,-0.5 49,-0.4 58,-0.2 58,-0.3 -0.577 8.9-133.2 -85.6 141.5 -22.7 31.9 -21.0 12 13 C L - 0 0 6 56,-2.9 2,-0.9 -2,-0.3 49,-0.2 -0.515 25.9-103.9 -84.1 157.5 -22.3 28.3 -19.9 13 14 C N + 0 0 11 47,-3.5 49,-0.4 -2,-0.2 3,-0.1 -0.738 48.6 159.1 -82.5 104.3 -23.1 25.2 -21.8 14 15 C L - 0 0 99 -2,-0.9 2,-0.1 1,-0.5 -1,-0.1 -0.087 62.3 -71.0-116.7 29.3 -26.4 23.9 -20.4 15 16 C G S S+ 0 0 29 1,-0.2 -1,-0.5 512,-0.1 511,-0.0 -0.429 97.1 57.3 107.6 176.7 -27.4 21.8 -23.3 16 17 C G S S- 0 0 51 -2,-0.1 2,-1.1 -3,-0.1 -1,-0.2 -0.194 117.0 -10.3 57.8-153.7 -28.6 22.3 -26.8 17 18 C N S S- 0 0 80 583,-0.1 -3,-0.1 -3,-0.1 -1,-0.1 -0.680 87.9-142.9 -75.0 103.4 -26.4 24.3 -29.1 18 19 C Y - 0 0 31 -2,-1.1 -5,-0.1 1,-0.1 2,-0.1 -0.373 14.4-104.0 -74.6 149.5 -24.0 25.6 -26.5 19 20 C P - 0 0 34 0, 0.0 41,-0.4 0, 0.0 2,-0.4 -0.401 38.1-151.4 -72.8 145.5 -22.4 29.1 -26.6 20 21 C L - 0 0 28 155,-0.3 155,-2.1 39,-0.1 2,-0.3 -0.937 15.9-179.9-129.8 144.4 -18.8 29.3 -27.7 21 22 C Y E -CD 58 174C 6 37,-1.6 37,-3.0 -2,-0.4 2,-0.3 -0.987 21.0-139.1-136.5 142.0 -15.9 31.6 -27.0 22 23 C T E - D 0 173C 11 151,-2.5 151,-2.2 -2,-0.3 2,-0.6 -0.706 25.2-129.4 -87.7 157.2 -12.3 31.9 -28.1 23 24 C I E - D 0 172C 0 33,-0.4 11,-2.4 -2,-0.3 2,-0.4 -0.932 29.1-169.4-111.6 109.1 -9.8 32.8 -25.4 24 25 C Q E -ED 33 171C 26 147,-2.5 147,-2.7 -2,-0.6 2,-0.3 -0.806 26.3-115.3-102.5 138.9 -7.7 35.7 -26.6 25 26 C S E - D 0 170C 7 7,-1.4 145,-0.3 -2,-0.4 7,-0.2 -0.553 20.3-151.2 -65.1 131.9 -4.5 37.0 -24.9 26 27 C A + 0 0 18 143,-2.1 2,-0.3 -2,-0.3 144,-0.2 0.116 49.0 133.5 -96.2 20.1 -5.3 40.6 -23.7 27 28 C A > - 0 0 48 142,-0.3 3,-0.7 3,-0.2 -2,-0.0 -0.548 66.2-108.3 -74.5 142.4 -1.7 41.7 -24.0 28 29 C I T 3 S+ 0 0 175 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.472 103.3 36.4 -43.2 -64.2 -1.2 45.1 -25.8 29 30 C G T 3 S- 0 0 45 1,-0.4 2,-0.3 2,-0.0 -1,-0.2 0.743 126.5 -26.4 -82.8 -32.7 0.3 44.5 -29.3 30 31 C F < - 0 0 144 -3,-0.7 -1,-0.4 1,-0.1 -3,-0.2 -0.914 44.9-171.3-178.6 153.0 -1.4 41.2 -30.3 31 32 C R - 0 0 74 -2,-0.3 -5,-0.1 -3,-0.1 2,-0.1 0.680 14.8-158.8-117.3 -75.4 -2.9 38.1 -28.8 32 33 C G - 0 0 5 -7,-0.2 -7,-1.4 16,-0.1 19,-0.2 0.092 39.2 -88.0 94.6 146.0 -3.8 35.3 -31.1 33 34 C G B -E 24 0C 0 20,-1.1 16,-3.0 17,-0.4 -9,-0.2 -0.500 43.3 -92.4 -87.5 158.3 -6.4 32.9 -29.7 34 35 C L E +L 48 0D 0 -11,-2.4 22,-2.8 14,-0.2 -11,-0.2 -0.415 59.2 152.6 -65.3 144.8 -5.8 29.9 -27.6 35 36 C S E -L 47 0D 14 12,-2.7 12,-2.2 20,-0.2 2,-0.4 -0.823 37.2 -79.0-158.7-172.0 -5.4 26.7 -29.6 36 37 C T E -L 46 0D 30 -2,-0.2 2,-0.4 10,-0.2 10,-0.2 -0.874 18.0-168.4-115.8 142.3 -3.9 23.1 -29.6 37 38 C L E -L 45 0D 42 8,-2.1 8,-3.6 -2,-0.4 -2,-0.0 -0.993 40.4-110.1-117.1 120.2 -0.5 21.7 -30.4 38 39 C R E +L 44 0D 177 -2,-0.4 6,-0.3 6,-0.3 3,-0.1 -0.174 45.0 162.7 -48.9 131.0 -0.5 17.9 -30.7 39 40 C K E - 0 0 84 4,-2.6 2,-0.3 1,-0.2 5,-0.2 0.675 58.8 -41.3-106.4 -65.9 1.3 16.1 -27.9 40 41 C D E > S-L 43 0D 119 3,-1.8 3,-3.7 0, 0.0 -1,-0.2 -0.965 94.5 -19.3-170.6 148.4 0.1 12.5 -28.0 41 42 C A T 3 S- 0 0 61 1,-0.3 -2,-0.1 -2,-0.3 47,-0.1 -0.206 130.5 -18.5 48.6-125.8 -2.9 10.3 -28.5 42 43 C a T 3 S+ 0 0 21 45,-0.1 2,-0.3 -4,-0.1 -1,-0.3 0.249 120.1 108.7 -87.6 14.0 -6.0 12.3 -28.0 43 44 C K E < +L 40 0D 57 -3,-3.7 -4,-2.6 66,-0.1 -3,-1.8 -0.754 40.8 172.7-108.6 141.7 -3.8 14.9 -26.1 44 45 C S E -LM 38 110D 15 66,-1.7 66,-1.7 -2,-0.3 2,-0.4 -0.875 32.8-111.1-131.9 159.7 -2.6 18.4 -27.1 45 46 C Y E -LM 37 109D 25 -8,-3.6 -8,-2.1 -2,-0.3 2,-0.6 -0.834 29.5-127.5 -89.2 134.8 -0.8 21.4 -25.5 46 47 C V E +L 36 0D 0 62,-2.2 115,-2.5 -2,-0.4 62,-0.3 -0.754 48.2 157.9 -73.7 116.8 -2.9 24.5 -24.9 47 48 C Y E -LN 35 160D 16 -12,-2.2 -12,-2.7 -2,-0.6 2,-0.7 -0.927 47.5 -96.6-138.4 165.5 -0.9 27.2 -26.6 48 49 C E E -L 34 0D 29 111,-3.0 111,-0.5 -2,-0.3 -14,-0.2 -0.747 40.5-132.9 -87.5 117.6 -1.4 30.7 -28.0 49 50 C A - 0 0 1 -16,-3.0 4,-0.1 -2,-0.7 3,-0.1 -0.283 34.7 -88.1 -62.5 152.7 -1.9 30.6 -31.8 50 51 C P > - 0 0 66 0, 0.0 3,-1.8 0, 0.0 -17,-0.4 -0.084 61.8 -74.5 -55.0 159.9 0.1 33.1 -33.9 51 52 C E T 3 S+ 0 0 92 1,-0.3 3,-0.1 -19,-0.2 -21,-0.0 -0.365 122.7 20.4 -61.9 139.5 -1.5 36.5 -34.5 52 53 C T T 3 S+ 0 0 142 1,-0.4 2,-0.4 -3,-0.1 -1,-0.3 0.482 95.6 123.3 77.6 -1.7 -4.4 36.4 -37.0 53 54 C D < - 0 0 54 -3,-1.8 -20,-1.1 -4,-0.1 -1,-0.4 -0.796 69.2-120.2 -88.7 134.8 -4.7 32.8 -36.3 54 55 C R - 0 0 207 -2,-0.4 2,-0.1 -22,-0.1 -1,-0.0 -0.552 24.9-132.1 -73.3 143.5 -8.1 32.0 -35.2 55 56 C G - 0 0 7 -2,-0.2 -20,-0.2 1,-0.1 -21,-0.1 -0.385 29.4 -95.7 -81.2 172.4 -8.3 30.5 -31.8 56 57 C L - 0 0 32 -22,-2.8 -33,-0.4 -33,-0.1 2,-0.2 -0.647 39.9-105.1 -87.5 148.1 -10.3 27.4 -31.1 57 58 C P - 0 0 9 0, 0.0 24,-3.6 0, 0.0 2,-0.4 -0.522 35.5-157.1 -70.2 139.3 -13.8 27.7 -29.7 58 59 C V E -CF 21 80C 0 -37,-3.0 -37,-1.6 22,-0.3 2,-0.4 -0.973 6.2-154.2-123.8 134.6 -14.2 26.8 -26.1 59 60 C G E - F 0 79C 7 20,-3.6 20,-2.1 -2,-0.4 2,-0.5 -0.840 12.4-146.9-102.3 145.1 -17.4 25.6 -24.2 60 61 C F E + F 0 78C 0 -41,-0.4 -47,-3.5 -49,-0.4 2,-0.3 -0.935 22.1 175.6-115.9 128.1 -17.7 26.2 -20.5 61 62 C S E + F 0 77C 10 16,-2.3 16,-2.5 -2,-0.5 2,-0.3 -0.907 11.2 179.1-138.7 164.8 -19.5 23.8 -18.3 62 63 C A - 0 0 29 -49,-0.4 14,-0.1 -2,-0.3 3,-0.1 -0.897 41.6 -67.5-151.2 170.1 -20.3 23.1 -14.6 63 64 C S > - 0 0 50 -2,-0.3 3,-1.4 1,-0.1 466,-0.0 -0.302 68.3 -77.9 -65.9 154.7 -22.3 20.6 -12.5 64 65 C A T 3 S+ 0 0 84 1,-0.2 -1,-0.1 -2,-0.0 3,-0.1 0.037 115.1 40.2 -44.1 157.5 -26.0 20.5 -12.6 65 66 C T T 3 S+ 0 0 110 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.246 82.2 137.1 81.2 -11.2 -28.0 23.2 -10.8 66 67 C S < - 0 0 31 -3,-1.4 -1,-0.3 1,-0.1 -4,-0.1 -0.353 61.0-112.0 -65.8 144.2 -25.6 25.9 -11.9 67 68 C Q - 0 0 53 2,-0.1 4,-0.1 -3,-0.1 -1,-0.1 -0.409 36.5-105.7 -71.2 156.2 -27.0 29.2 -13.1 68 69 C P S S+ 0 0 80 0, 0.0 -56,-2.9 0, 0.0 2,-0.4 0.349 92.2 76.5 -74.4 7.7 -26.3 29.8 -16.8 69 70 C V B S-B 11 0B 29 -58,-0.3 2,-0.3 -56,-0.0 -58,-0.2 -0.914 84.3-109.4-125.5 143.5 -23.5 32.3 -16.6 70 71 C M - 0 0 0 -60,-3.1 -68,-2.6 -2,-0.4 2,-0.4 -0.559 37.8-152.7 -70.8 125.9 -19.8 32.0 -15.7 71 72 C Q > - 0 0 48 -2,-0.3 3,-2.1 -70,-0.2 53,-0.3 -0.864 21.6-101.4-106.7 137.4 -19.2 33.6 -12.3 72 73 C L T 3 S+ 0 0 31 -2,-0.4 233,-0.4 1,-0.3 53,-0.2 -0.209 107.2 13.3 -51.2 131.5 -15.9 35.1 -11.0 73 74 C G T 3 S+ 0 0 2 51,-2.4 -1,-0.3 1,-0.3 52,-0.1 0.276 101.7 120.1 84.8 -12.7 -14.0 32.8 -8.8 74 75 C S < - 0 0 16 -3,-2.1 50,-0.5 50,-0.2 2,-0.4 -0.307 62.0-114.8 -84.2 171.4 -16.1 29.8 -9.8 75 76 C R E +G 123 0C 5 66,-0.3 2,-0.3 48,-0.2 48,-0.2 -0.898 33.3 173.4-118.3 134.6 -14.8 26.7 -11.4 76 77 C Y E -G 122 0C 4 46,-2.3 46,-3.5 -2,-0.4 2,-0.4 -0.967 34.7-115.8-139.0 150.3 -15.6 25.3 -14.8 77 78 C K E -F 61 0C 27 -16,-2.5 -16,-2.3 -2,-0.3 2,-0.5 -0.736 32.2-149.2 -78.4 128.3 -14.6 22.6 -17.3 78 79 C F E +F 60 0C 0 -2,-0.4 14,-2.6 42,-0.4 2,-0.4 -0.905 19.3 179.0-101.6 131.0 -13.1 24.1 -20.4 79 80 C S E -FH 59 91C 27 -20,-2.1 -20,-3.6 -2,-0.5 12,-0.2 -0.981 23.6-132.4-140.2 123.3 -13.6 22.2 -23.7 80 81 C F E -F 58 0C 5 10,-1.7 2,-1.0 -2,-0.4 -22,-0.3 -0.465 15.0-135.7 -68.6 142.0 -12.5 23.0 -27.2 81 82 C S + 0 0 5 -24,-3.6 515,-0.1 -2,-0.2 -1,-0.1 -0.863 56.6 131.4 -98.5 98.1 -15.1 22.8 -29.9 82 83 C M - 0 0 36 -2,-1.0 515,-0.6 513,-0.1 513,-0.1 -0.989 66.1 -88.6-151.2 148.7 -13.0 21.0 -32.5 83 84 C P E +S 596 0E 48 0, 0.0 513,-0.3 0, 0.0 511,-0.0 -0.400 57.5 165.6 -64.8 140.8 -13.4 18.0 -34.8 84 85 C V E -S 595 0E 21 511,-2.3 511,-1.7 513,-0.1 2,-0.2 -0.996 44.9-100.7-155.1 145.6 -12.2 14.8 -32.9 85 86 C P E > -S 594 0E 28 0, 0.0 3,-2.7 0, 0.0 509,-0.3 -0.569 46.6-115.5 -67.6 143.1 -12.4 11.0 -33.2 86 87 C L T 3 S+ 0 0 2 507,-2.1 490,-0.7 1,-0.3 491,-0.1 0.648 110.9 68.7 -68.3 -14.0 -15.1 10.0 -30.7 87 88 C I T 3 S+ 0 0 3 506,-0.3 27,-3.2 488,-0.2 2,-0.4 0.699 96.9 71.5 -68.7 -13.8 -12.7 8.1 -28.4 88 89 C a B < -B 113 0F 5 -3,-2.7 25,-0.2 25,-0.3 2,-0.2 -0.828 62.9-162.6-109.7 138.4 -11.3 11.5 -27.5 89 90 C D - 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