==== 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/HYDROLASE INHIBITOR 12-FEB-03 1OD1 . COMPND 2 MOLECULE: ENDOTHIAPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CRYPHONECTRIA PARASITICA; . AUTHOR L.COATES,P.T.ERSKINE,S.MALL,R.S.GILL,S.P.WOOD,J.B.COOPER . 331 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13219.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 229 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 103 31.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 . 42 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 1 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 RESIDUES PER ALPHA HELIX . 1 1 3 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 4 4 3 4 1 1 0 0 0 1 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 1 0 1 0 1 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 S 0 0 59 0, 0.0 152,-2.2 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 164.9 29.3 60.4 25.4 2 2 A T - 0 0 56 150,-0.2 2,-0.3 96,-0.2 170,-0.2 -0.951 360.0-157.6-143.1 165.9 28.1 60.0 21.8 3 3 A G E -A 171 0A 2 168,-2.0 168,-2.9 -2,-0.3 2,-0.3 -0.989 3.7-172.5-141.7 157.9 29.2 60.5 18.2 4 4 A S E +A 170 0A 60 93,-2.1 2,-0.3 -2,-0.3 166,-0.2 -0.949 9.9 172.3-148.8 123.6 27.5 60.9 14.9 5 5 A A E -A 169 0A 9 164,-2.6 164,-2.7 -2,-0.3 2,-0.3 -0.985 29.1-121.9-135.5 144.5 29.1 61.0 11.4 6 6 A T E -A 168 0A 77 -2,-0.3 2,-0.4 162,-0.2 162,-0.3 -0.661 21.5-152.9 -82.1 137.2 27.9 61.1 7.8 7 7 A T E -A 167 0A 0 160,-2.0 160,-2.8 -2,-0.3 12,-0.2 -0.917 11.0-162.4-111.9 139.0 28.9 58.3 5.5 8 8 A T E -F 18 0B 61 10,-2.6 10,-2.7 -2,-0.4 2,-0.1 -0.963 22.6-112.5-127.8 133.5 29.0 58.9 1.7 9 9 A P E -F 17 0B 23 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.361 19.3-141.0 -61.3 143.8 29.1 56.5 -1.3 10 10 A I S S+ 0 0 31 6,-2.4 2,-0.3 -2,-0.1 7,-0.1 0.672 79.1 6.1 -80.8 -15.8 32.4 56.5 -3.3 11 11 A D S > S- 0 0 60 5,-0.4 3,-1.4 110,-0.0 5,-0.1 -0.902 89.6 -83.3-157.7 176.6 30.7 56.3 -6.7 12 12 A S T 3 S+ 0 0 100 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.569 122.0 53.4 -69.7 -10.9 27.3 56.2 -8.5 13 13 A L T 3 S- 0 0 57 267,-0.1 -1,-0.3 3,-0.0 268,-0.0 0.364 107.1-118.9-103.5 -1.8 26.8 52.5 -7.7 14 14 A D < + 0 0 1 -3,-1.4 -2,-0.1 2,-0.1 3,-0.1 0.909 53.5 160.1 62.2 41.5 27.3 52.6 -3.9 15 15 A D - 0 0 25 1,-0.2 2,-0.3 292,-0.0 292,-0.1 0.874 69.3 -15.8 -62.6 -32.3 30.3 50.2 -4.3 16 16 A A - 0 0 2 -5,-0.1 -6,-2.4 207,-0.1 -5,-0.4 -0.953 66.3-124.4-163.0 165.8 31.5 51.4 -0.8 17 17 A Y E -F 9 0B 5 -2,-0.3 17,-0.4 -8,-0.3 2,-0.4 -0.968 17.0-155.2-124.6 138.3 30.9 54.2 1.7 18 18 A I E -F 8 0B 24 -10,-2.7 -10,-2.6 -2,-0.4 15,-0.2 -0.916 4.9-167.3-118.1 143.9 33.5 56.5 3.3 19 19 A T E -G 32 0C 0 13,-2.4 13,-2.4 -2,-0.4 2,-0.2 -0.992 27.3-114.4-127.1 130.8 33.3 58.3 6.6 20 20 A P E -G 31 0C 49 0, 0.0 77,-0.4 0, 0.0 2,-0.4 -0.460 33.7-173.2 -72.0 138.6 35.6 61.2 7.7 21 21 A V E -G 30 0C 0 9,-2.4 9,-2.2 -2,-0.2 2,-0.5 -0.996 17.6-138.9-133.5 128.2 37.8 60.3 10.7 22 22 A Q E -GH 29 95C 62 73,-2.5 73,-2.5 -2,-0.4 2,-0.4 -0.833 23.6-176.7 -91.6 126.9 40.1 62.7 12.5 23 23 A I E > -GH 28 94C 0 5,-2.3 5,-2.0 -2,-0.5 71,-0.2 -0.985 40.8 -11.4-125.7 128.7 43.5 61.3 13.5 24 24 A G T 5S- 0 0 10 69,-2.8 40,-0.1 -2,-0.4 4,-0.1 -0.142 88.6 -41.2 86.9-179.2 46.2 63.1 15.5 25 25 A T T 5S+ 0 0 56 1,-0.2 40,-2.6 2,-0.1 41,-0.3 -0.988 130.8 27.5-133.6 114.0 47.0 66.5 16.8 26 26 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 40,-0.1 0.677 120.2-101.3 -63.9 161.1 46.4 68.7 14.8 27 27 A A T 5 - 0 0 63 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.286 31.2-162.9 -57.4 138.0 43.8 66.7 13.2 28 28 A Q E < -G 23 0C 30 -5,-2.0 -5,-2.3 -4,-0.1 2,-0.6 -0.996 17.7-146.7-113.4 116.7 44.5 64.9 9.9 29 29 A T E +G 22 0C 65 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.805 21.2 176.5 -92.7 122.7 41.2 63.9 8.3 30 30 A L E -G 21 0C 0 -9,-2.2 -9,-2.4 -2,-0.6 2,-0.8 -0.914 30.4-124.9-120.3 148.6 41.1 60.7 6.3 31 31 A N E -G 20 0C 58 -2,-0.3 92,-2.6 -11,-0.2 93,-0.4 -0.876 37.4-173.0 -96.4 108.6 38.1 59.1 4.6 32 32 A L E -G 19 0C 0 -13,-2.4 -13,-2.4 -2,-0.8 2,-0.8 -0.730 28.4-123.7-108.9 151.8 37.8 55.5 5.9 33 33 A D E -i 125 0C 12 91,-2.4 93,-2.2 -2,-0.3 2,-0.5 -0.827 27.4-139.9 -88.6 110.4 35.7 52.6 5.0 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.5 -17,-0.4 93,-0.2 -0.661 25.2-171.3 -74.9 120.6 33.8 51.5 8.2 35 35 A D E > -i 127 0C 12 91,-2.4 93,-2.5 -2,-0.5 3,-1.4 -0.907 26.9-174.2-128.2 100.2 33.9 47.7 8.0 36 36 A T T 3 S+ 0 0 1 -2,-0.5 159,-0.5 1,-0.2 94,-0.2 0.463 85.7 69.1 -75.1 4.5 31.9 45.5 10.5 37 37 A G T 3 S+ 0 0 15 92,-0.1 2,-0.3 157,-0.1 -1,-0.2 0.323 103.3 35.1 -97.3 2.2 33.7 42.5 8.9 38 38 A S < - 0 0 8 -3,-1.4 91,-2.4 88,-0.1 90,-0.6 -0.945 62.8-141.8-152.0 171.5 37.2 43.2 10.2 39 39 A S + 0 0 2 94,-0.3 2,-0.4 -2,-0.3 95,-0.1 0.060 62.6 100.3-133.8 26.8 38.9 44.6 13.3 40 40 A D - 0 0 0 94,-0.1 2,-0.7 -5,-0.1 87,-0.7 -0.937 53.2-152.2-117.5 135.1 41.9 46.7 12.1 41 41 A L E +J 126 0C 6 -2,-0.4 66,-2.9 64,-0.3 2,-0.3 -0.934 36.4 164.4-101.0 105.1 42.0 50.6 11.8 42 42 A W E -Jk 125 107C 0 83,-1.6 83,-2.0 -2,-0.7 2,-0.3 -0.932 15.9-169.6-132.1 153.2 44.6 51.1 9.1 43 43 A V E -Jk 124 108C 0 64,-2.3 66,-2.8 -2,-0.3 81,-0.3 -0.972 32.2-104.7-141.0 145.6 45.5 54.0 6.9 44 44 A F + 0 0 0 79,-2.6 15,-2.4 -2,-0.3 2,-0.3 -0.430 57.1 176.4 -55.4 145.5 47.5 55.1 3.9 45 45 A S B > -o 59 0D 2 64,-0.4 3,-1.5 13,-0.3 15,-0.2 -0.896 50.1 -90.0-154.2 171.1 50.5 56.9 5.3 46 46 A S T 3 S+ 0 0 59 13,-2.0 14,-0.1 -2,-0.3 4,-0.1 0.677 123.7 58.6 -63.1 -20.8 53.8 58.7 4.8 47 47 A E T 3 S+ 0 0 52 12,-0.4 -1,-0.3 62,-0.1 2,-0.2 0.568 78.9 112.5 -84.4 -11.9 55.4 55.3 5.2 48 48 A T S < S- 0 0 8 -3,-1.5 63,-0.2 1,-0.1 62,-0.2 -0.505 87.2 -94.8 -68.1 134.0 53.4 53.7 2.3 49 49 A T > - 0 0 60 61,-2.1 3,-2.1 -2,-0.2 4,-0.3 -0.213 37.1-130.9 -46.3 122.4 55.7 52.8 -0.7 50 50 A A G > S+ 0 0 87 1,-0.3 3,-1.7 2,-0.2 -1,-0.2 0.851 104.2 57.3 -58.8 -35.0 55.4 55.8 -2.9 51 51 A S G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.641 103.1 57.8 -68.3 -10.9 54.6 53.9 -6.1 52 52 A E G < S+ 0 0 48 -3,-2.1 2,-0.5 66,-0.0 -1,-0.3 0.367 91.1 81.7 -98.0 0.3 51.6 52.4 -4.3 53 53 A V < + 0 0 43 -3,-1.7 2,-0.1 -4,-0.3 64,-0.1 -0.957 46.7 162.4-109.4 125.3 50.0 55.8 -3.5 54 54 A D S S- 0 0 113 -2,-0.5 -3,-0.0 63,-0.3 -4,-0.0 -0.621 75.9 -29.5-145.7 74.2 47.9 57.3 -6.3 55 55 A G S S+ 0 0 62 1,-0.3 65,-0.1 -2,-0.1 -2,-0.1 0.177 93.8 130.7 105.2 -12.6 45.6 60.1 -5.0 56 56 A Q - 0 0 13 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.286 60.7-114.8 -68.8 153.0 44.8 59.0 -1.5 57 57 A T - 0 0 69 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.747 38.2-147.6 -83.9 134.5 45.1 61.2 1.6 58 58 A I - 0 0 62 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.777 10.6-128.9-112.5 148.9 47.9 60.0 3.8 59 59 A Y B -o 45 0D 0 -15,-2.4 -13,-2.0 -2,-0.3 -12,-0.4 -0.847 18.7-164.6 -87.1 127.9 48.4 60.0 7.6 60 60 A T > - 0 0 20 -2,-0.5 3,-1.7 -15,-0.2 4,-0.3 -0.907 3.9-171.4-115.0 95.6 51.9 61.5 8.6 61 61 A P G > S+ 0 0 6 0, 0.0 3,-1.9 0, 0.0 6,-0.3 0.839 81.3 67.2 -62.2 -27.8 52.5 60.5 12.2 62 62 A S G 3 S+ 0 0 112 1,-0.3 -2,-0.0 3,-0.0 5,-0.0 0.736 99.5 53.5 -63.2 -21.0 55.6 62.7 12.5 63 63 A K G < S+ 0 0 147 -3,-1.7 2,-0.6 -37,-0.0 -1,-0.3 0.424 93.3 85.2 -92.5 0.3 53.3 65.7 12.1 64 64 A S X - 0 0 8 -3,-1.9 3,-1.0 -4,-0.3 -40,-0.1 -0.908 62.0-159.8-107.9 121.0 51.0 64.6 15.0 65 65 A T T 3 S+ 0 0 118 -40,-2.6 -1,-0.1 -2,-0.6 -3,-0.0 0.676 93.5 50.2 -70.8 -18.1 52.2 65.6 18.5 66 66 A T T 3 S+ 0 0 34 -41,-0.3 -1,-0.2 -40,-0.1 2,-0.2 0.479 85.4 110.5 -98.2 -5.1 50.0 62.8 20.1 67 67 A A < - 0 0 22 -3,-1.0 2,-0.4 -6,-0.3 25,-0.2 -0.514 42.9-178.0 -74.2 138.7 51.3 60.0 17.9 68 68 A K E -L 91 0C 117 23,-2.1 23,-2.8 -2,-0.2 2,-0.2 -0.996 28.9-120.7-135.4 126.0 53.5 57.4 19.5 69 69 A L E -L 90 0C 103 -2,-0.4 2,-1.0 21,-0.2 21,-0.3 -0.493 22.6-133.7 -62.1 134.0 55.1 54.4 17.7 70 70 A L E > - 0 0 50 19,-2.8 3,-2.0 -2,-0.2 19,-0.3 -0.797 34.5-122.2 -90.9 101.9 54.0 51.2 19.3 71 71 A S E 3 S- 0 0 117 -2,-1.0 3,-0.1 1,-0.3 19,-0.0 -0.212 81.2 -3.0 -59.4 126.6 57.3 49.5 19.5 72 72 A G E 3 S+ 0 0 62 1,-0.2 2,-0.4 17,-0.0 -1,-0.3 0.346 95.4 133.5 80.0 -3.7 57.7 46.2 17.8 73 73 A A E < + 0 0 7 -3,-2.0 16,-0.7 16,-0.2 2,-0.3 -0.670 25.1 167.3 -88.6 132.3 54.1 46.0 16.6 74 74 A T E -LM 88 137C 81 63,-2.6 63,-2.7 -2,-0.4 2,-0.3 -0.875 14.1-159.3-133.8 168.8 53.2 45.1 13.1 75 75 A W E +L 87 0C 6 12,-1.9 12,-2.0 -2,-0.3 2,-0.3 -0.968 10.0 177.6-148.0 157.0 50.1 44.1 11.2 76 76 A S E -L 86 0C 79 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.869 9.7-179.5-163.6 128.7 49.1 42.3 8.0 77 77 A I E -L 85 0C 19 8,-2.6 8,-1.8 -2,-0.3 2,-0.4 -0.978 14.8-161.4-138.8 149.0 45.7 41.5 6.6 78 78 A S E -L 84 0C 97 -2,-0.3 6,-0.2 6,-0.2 2,-0.2 -0.997 19.8-147.3-128.3 131.0 44.1 39.8 3.6 79 79 A Y > - 0 0 28 4,-2.7 3,-2.1 -2,-0.4 -41,-0.0 -0.521 28.5-101.1-100.3 164.9 40.5 40.4 2.7 80 80 A G T 3 S+ 0 0 71 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.766 119.0 54.8 -50.8 -35.0 37.9 38.2 1.1 81 81 A D T 3 S- 0 0 57 251,-0.2 -1,-0.3 2,-0.0 3,-0.1 0.349 122.4-101.3 -87.9 5.7 38.3 39.8 -2.3 82 82 A G S < S+ 0 0 64 -3,-2.1 -2,-0.1 1,-0.3 2,-0.1 0.344 80.2 129.8 96.1 -7.5 42.0 39.0 -2.4 83 83 A S + 0 0 6 30,-0.1 -4,-2.7 31,-0.1 -1,-0.3 -0.293 32.3 179.8 -76.1 164.4 43.3 42.5 -1.5 84 84 A S E -L 78 0C 44 -6,-0.2 29,-2.3 -3,-0.1 2,-0.3 -0.987 16.5-176.7-159.7 165.0 45.8 43.0 1.3 85 85 A S E +LN 77 112C 3 -8,-1.8 -8,-2.6 -2,-0.3 2,-0.3 -0.965 6.3 178.0-161.7 161.2 47.9 45.5 3.3 86 86 A S E +LN 76 111C 31 25,-2.2 24,-2.5 -2,-0.3 25,-1.9 -0.981 17.2 113.8-161.2 162.8 50.5 45.5 6.0 87 87 A G E -LN 75 109C 10 -12,-2.0 -12,-1.9 22,-0.3 22,-0.2 -0.958 52.7 -45.0 168.2-148.3 52.7 47.8 8.0 88 88 A D E -LN 74 108C 28 20,-1.5 20,-2.3 -2,-0.3 2,-0.4 -0.437 46.1-117.1-112.2-177.1 53.6 49.2 11.5 89 89 A V E + N 0 107C 0 -16,-0.7 -19,-2.8 -19,-0.3 2,-0.3 -0.986 21.1 179.6-137.5 134.8 51.5 50.7 14.4 90 90 A Y E -LN 69 106C 32 16,-2.5 16,-3.4 -2,-0.4 2,-0.4 -0.880 24.0-133.9-117.5 154.3 51.1 54.1 16.2 91 91 A T E +LN 68 105C 25 -23,-2.8 -23,-2.1 -2,-0.3 2,-0.3 -0.935 42.6 147.1-102.5 141.4 48.8 55.0 19.0 92 92 A D E - 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