==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-NOV-10 3PMU . COMPND 2 MOLECULE: ENDOTHIAPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CRYPHONECTRIA PARASITICA; . AUTHOR H.KOESTER,A.HEINE,G.KLEBE . 330 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13136.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 228 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 103 31.2 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 . 2 0.6 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 . 46 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.6 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,-2.3 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 164.6 22.6 -13.3 11.2 2 2 A T - 0 0 58 150,-0.2 2,-0.3 96,-0.1 170,-0.2 -0.950 360.0-156.4-145.1 165.4 19.7 -12.9 8.8 3 3 A G E -A 171 0A 2 168,-2.0 168,-3.0 -2,-0.3 2,-0.3 -0.983 4.9-172.9-141.2 154.5 15.9 -13.4 8.7 4 4 A S E +A 170 0A 62 93,-1.9 2,-0.4 -2,-0.3 166,-0.2 -0.930 10.0 172.5-150.7 121.8 13.4 -13.9 5.9 5 5 A A E -A 169 0A 9 164,-2.6 164,-2.9 -2,-0.3 2,-0.3 -0.986 30.1-121.2-135.1 143.1 9.7 -14.0 6.2 6 6 A T E -A 168 0A 77 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.621 23.3-154.7 -81.4 137.9 6.8 -14.1 3.8 7 7 A T E -A 167 0A 0 160,-2.2 160,-3.0 -2,-0.3 12,-0.2 -0.940 10.0-162.7-117.1 139.1 4.3 -11.2 3.9 8 8 A T E -F 18 0B 61 10,-2.5 10,-2.7 -2,-0.4 153,-0.0 -0.966 23.3-111.8-129.7 132.7 0.7 -11.8 2.7 9 9 A P E -F 17 0B 21 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.356 21.7-140.2 -59.4 141.9 -2.1 -9.4 1.7 10 10 A I S S+ 0 0 33 6,-2.5 2,-0.3 -2,-0.0 7,-0.1 0.693 78.1 4.1 -78.3 -18.4 -4.9 -9.5 4.2 11 11 A D S > S- 0 0 60 5,-0.4 3,-1.4 0, 0.0 5,-0.1 -0.888 89.8 -81.6-154.6-177.9 -7.6 -9.2 1.5 12 12 A S T 3 S+ 0 0 102 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.529 122.5 53.3 -74.7 -5.6 -8.2 -9.1 -2.3 13 13 A L T 3 S- 0 0 55 267,-0.1 -1,-0.3 3,-0.1 -3,-0.0 0.370 107.8-118.1-106.1 0.8 -7.4 -5.3 -2.4 14 14 A D < + 0 0 0 -3,-1.4 -2,-0.1 2,-0.1 3,-0.1 0.913 53.6 161.9 58.5 43.9 -4.0 -5.5 -0.7 15 15 A D - 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0 0 63 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.236 31.4-162.4 -61.0 137.2 6.6 -19.6 20.6 28 28 A Q E < -G 23 0C 33 -5,-1.9 -5,-2.7 -4,-0.1 2,-0.6 -0.993 17.0-147.0-113.8 117.6 3.3 -17.8 20.1 29 29 A T E +G 22 0C 67 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.793 21.4 175.9 -94.3 120.0 2.9 -16.9 16.5 30 30 A L E -G 21 0C 0 -9,-2.6 -9,-2.6 -2,-0.6 2,-0.8 -0.912 30.9-125.3-118.4 149.5 1.0 -13.7 15.7 31 31 A N E -G 20 0C 58 -2,-0.3 92,-2.8 -11,-0.2 93,-0.5 -0.849 37.2-170.8 -97.8 108.6 0.4 -12.1 12.3 32 32 A L E -G 19 0C 0 -13,-2.6 -13,-2.3 -2,-0.8 2,-0.8 -0.716 27.6-123.6-108.4 151.6 1.7 -8.5 12.5 33 33 A D E -i 125 0C 19 91,-2.6 93,-2.1 -2,-0.3 2,-0.5 -0.826 28.4-140.4 -89.3 106.2 1.5 -5.5 10.2 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.5 -17,-0.4 93,-0.2 -0.604 24.2-170.4 -72.7 121.5 5.1 -4.4 9.5 35 35 A D E > -i 127 0C 9 91,-2.5 93,-2.7 -2,-0.5 3,-1.5 -0.893 26.2-175.9-128.4 100.3 5.0 -0.7 9.5 36 36 A T T 3 S+ 0 0 1 -2,-0.5 159,-0.5 1,-0.3 94,-0.2 0.489 85.9 66.7 -73.3 0.8 7.9 1.5 8.4 37 37 A G T 3 S+ 0 0 13 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.319 104.0 38.2-100.9 5.8 5.9 4.5 9.5 38 38 A S < - 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0 0 59 61,-2.3 3,-2.4 -2,-0.2 4,-0.3 -0.212 36.5-132.6 -43.2 120.9 -10.3 -5.4 26.8 50 50 A A G > S+ 0 0 87 1,-0.3 3,-1.5 2,-0.2 -1,-0.2 0.829 103.6 56.7 -52.6 -40.3 -12.4 -8.5 25.9 51 51 A S G 3 S+ 0 0 104 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.627 103.6 56.6 -68.3 -12.2 -15.0 -6.5 24.0 52 52 A E G < S+ 0 0 47 -3,-2.4 2,-0.5 -4,-0.0 -1,-0.3 0.352 90.0 84.1-103.0 3.4 -12.3 -5.0 21.8 53 53 A V < + 0 0 42 -3,-1.5 2,-0.2 -4,-0.3 64,-0.1 -0.941 47.7 166.9-108.8 123.4 -11.0 -8.4 20.6 54 54 A D S S- 0 0 107 -2,-0.5 -3,-0.0 63,-0.3 -4,-0.0 -0.628 74.2 -32.9-139.0 77.4 -12.8 -10.0 17.6 55 55 A G S S+ 0 0 63 1,-0.3 -2,-0.1 -2,-0.2 68,-0.0 0.243 94.1 133.9 101.1 -13.1 -11.0 -12.9 16.0 56 56 A Q - 0 0 14 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.324 59.7-116.5 -68.7 151.3 -7.4 -11.8 16.6 57 57 A T - 0 0 70 63,-0.2 -13,-0.3 -26,-0.1 2,-0.3 -0.760 37.9-146.0 -81.9 134.5 -4.7 -14.1 17.9 58 58 A I - 0 0 62 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.761 9.5-127.5-109.1 151.0 -3.5 -12.8 21.3 59 59 A Y B -o 45 0D 0 -15,-2.4 -13,-2.1 -2,-0.3 -12,-0.3 -0.828 19.3-163.9 -89.0 127.4 -0.2 -12.9 23.1 60 60 A T > - 0 0 39 -2,-0.5 3,-1.8 -15,-0.2 4,-0.2 -0.880 5.8-172.8-113.5 97.4 -0.4 -14.3 26.6 61 61 A P G > S+ 0 0 8 0, 0.0 3,-1.9 0, 0.0 6,-0.3 0.826 81.2 66.7 -62.5 -28.3 2.8 -13.3 28.5 62 62 A S G 3 S+ 0 0 115 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.674 99.6 52.8 -66.2 -15.3 1.9 -15.5 31.5 63 63 A K G < S+ 0 0 58 -3,-1.8 2,-0.5 -37,-0.0 -1,-0.3 0.381 93.8 87.0 -97.6 1.8 2.3 -18.5 29.2 64 64 A S X - 0 0 9 -3,-1.9 3,-1.0 -4,-0.2 -40,-0.1 -0.909 62.0-158.6-106.9 123.8 5.8 -17.4 28.1 65 65 A T T 3 S+ 0 0 117 -40,-2.9 -1,-0.1 -2,-0.5 -3,-0.0 0.628 95.6 49.0 -74.4 -12.1 8.8 -18.5 30.3 66 66 A T T 3 S+ 0 0 56 -41,-0.3 2,-0.2 -40,-0.1 -1,-0.2 0.411 85.0 112.1-106.7 -0.8 10.9 -15.6 28.9 67 67 A A < - 0 0 28 -3,-1.0 2,-0.4 -6,-0.3 25,-0.2 -0.541 41.2-179.5 -74.6 135.9 8.3 -12.8 29.3 68 68 A K E -L 91 0C 49 23,-2.1 23,-2.6 -2,-0.2 2,-0.2 -0.996 29.6-120.0-136.0 130.9 9.1 -10.2 31.9 69 69 A L E -L 90 0C 102 -2,-0.4 2,-1.1 21,-0.2 21,-0.3 -0.513 22.6-132.7 -64.7 132.4 6.9 -7.2 32.8 70 70 A L E > - 0 0 48 19,-3.0 3,-2.0 -2,-0.2 19,-0.4 -0.794 36.2-121.5 -88.1 102.0 8.8 -4.0 32.1 71 71 A S E 3 S- 0 0 111 -2,-1.1 3,-0.1 1,-0.3 19,-0.0 -0.179 80.8 -5.7 -60.0 124.9 8.0 -2.3 35.4 72 72 A G E 3 S+ 0 0 62 1,-0.2 2,-0.3 17,-0.1 -1,-0.3 0.361 96.0 135.0 80.8 -4.0 6.1 1.0 35.2 73 73 A A E < + 0 0 7 -3,-2.0 16,-0.8 16,-0.2 2,-0.3 -0.615 25.4 170.3 -86.3 135.5 6.3 1.2 31.4 74 74 A T E -LM 88 137C 68 63,-2.7 63,-2.9 -2,-0.3 2,-0.3 -0.904 13.7-157.8-133.8 164.0 3.3 2.2 29.4 75 75 A W E +L 87 0C 6 12,-2.1 12,-2.2 -2,-0.3 2,-0.3 -0.979 10.3 177.5-142.4 155.2 2.6 3.1 25.8 76 76 A S E -L 86 0C 76 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.890 9.8-174.2-159.6 126.3 -0.1 5.0 23.9 77 77 A I E -L 85 0C 15 8,-2.9 8,-1.7 -2,-0.3 2,-0.5 -0.969 13.9-167.3-132.5 141.3 -0.1 5.7 20.1 78 78 A S E -L 84 0C 99 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.981 20.6-150.8-126.1 115.7 -2.3 7.7 17.8 79 79 A Y > - 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