==== 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 20-OCT-10 3PB5 . 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) . 12973.0 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 . 16 4.8 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 . 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 . 44 13.3 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 . 17 5.2 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 1 2 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 2 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 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 61 0, 0.0 152,-2.4 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 165.2 22.8 -13.1 11.2 2 2 A T - 0 0 58 150,-0.2 2,-0.3 96,-0.1 170,-0.2 -0.935 360.0-154.3-143.5 169.3 19.8 -12.7 8.9 3 3 A G E -A 171 0A 2 168,-2.0 168,-2.8 -2,-0.3 2,-0.3 -0.982 5.4-172.8-143.7 154.0 16.0 -13.1 8.8 4 4 A S E +A 170 0A 62 93,-1.8 2,-0.4 -2,-0.3 166,-0.2 -0.911 10.7 171.8-151.0 119.0 13.5 -13.7 6.0 5 5 A A E -A 169 0A 8 164,-2.7 164,-2.8 -2,-0.3 2,-0.3 -0.988 30.7-119.7-134.3 142.1 9.7 -13.8 6.4 6 6 A T E -A 168 0A 77 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.634 22.5-154.3 -76.5 134.2 6.8 -13.9 4.0 7 7 A T E -A 167 0A 0 160,-1.7 160,-3.0 -2,-0.3 155,-0.2 -0.916 12.0-162.9-111.7 133.1 4.3 -11.0 4.0 8 8 A T E -F 18 0B 60 10,-2.5 10,-2.8 -2,-0.4 153,-0.0 -0.949 23.4-111.3-125.4 130.1 0.8 -11.7 2.9 9 9 A P E -F 17 0B 24 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.344 20.4-142.4 -57.6 137.9 -2.0 -9.3 1.8 10 10 A I S S+ 0 0 32 6,-2.6 2,-0.3 -2,-0.0 7,-0.1 0.667 77.2 3.5 -78.7 -16.7 -4.9 -9.3 4.4 11 11 A D S > S- 0 0 59 5,-0.4 3,-1.3 110,-0.0 5,-0.1 -0.897 89.1 -80.2-156.1-174.6 -7.5 -9.1 1.7 12 12 A S T 3 S+ 0 0 102 -2,-0.3 -2,-0.0 1,-0.3 0, 0.0 0.595 123.2 51.6 -70.0 -14.0 -8.2 -9.0 -2.1 13 13 A L T 3 S- 0 0 55 267,-0.1 -1,-0.3 3,-0.0 268,-0.0 0.431 106.8-118.9-103.5 -1.2 -7.3 -5.3 -2.3 14 14 A D < + 0 0 0 -3,-1.3 -2,-0.1 2,-0.1 3,-0.1 0.904 54.2 160.3 59.8 43.7 -3.8 -5.4 -0.6 15 15 A D - 0 0 50 1,-0.2 2,-0.3 292,-0.0 292,-0.1 0.830 68.5 -17.2 -69.3 -24.1 -5.2 -3.1 2.1 16 16 A A - 0 0 10 -5,-0.1 -6,-2.6 207,-0.1 -5,-0.4 -0.955 66.9-122.2-166.8 169.9 -2.4 -4.2 4.4 17 17 A Y E -F 9 0B 3 -2,-0.3 2,-0.4 -8,-0.3 17,-0.4 -0.971 17.1-154.1-127.6 138.3 0.1 -7.0 4.7 18 18 A I E -F 8 0B 22 -10,-2.8 -10,-2.5 -2,-0.4 15,-0.2 -0.909 6.0-168.6-116.5 142.1 0.7 -9.4 7.6 19 19 A T E -G 32 0C 0 13,-2.5 13,-2.5 -2,-0.4 -12,-0.2 -0.989 27.6-114.5-127.2 129.3 3.8 -11.1 8.6 20 20 A P E -G 31 0C 46 0, 0.0 77,-0.4 0, 0.0 2,-0.4 -0.436 33.4-172.6 -68.9 136.8 4.1 -13.9 11.1 21 21 A V E -G 30 0C 0 9,-2.7 9,-2.6 -2,-0.1 2,-0.5 -0.993 17.5-139.9-130.2 129.3 6.1 -13.1 14.3 22 22 A Q E -GH 29 95C 60 73,-2.6 73,-2.5 -2,-0.4 2,-0.4 -0.815 23.5-174.4 -89.7 126.3 7.1 -15.5 17.0 23 23 A I E > -GH 28 94C 0 5,-3.1 5,-1.9 -2,-0.5 71,-0.2 -0.989 40.1 -16.1-125.1 130.9 6.9 -14.0 20.5 24 24 A G T 5S- 0 0 9 69,-2.6 4,-0.1 -2,-0.4 40,-0.1 -0.014 89.3 -37.0 81.2-177.6 8.0 -15.6 23.8 25 25 A T T 5S+ 0 0 55 2,-0.1 40,-2.8 1,-0.1 41,-0.3 -0.978 131.5 27.2-127.6 115.9 8.9 -19.1 25.1 26 26 A P T 5S- 0 0 95 0, 0.0 -1,-0.1 0, 0.0 40,-0.1 0.660 121.1 -99.0 -64.4 159.9 7.3 -21.3 23.9 27 27 A A T 5 - 0 0 63 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.202 31.7-162.0 -56.1 138.2 6.7 -19.3 20.7 28 28 A Q E < -G 23 0C 32 -5,-1.9 -5,-3.1 -4,-0.1 2,-0.6 -0.998 16.4-148.8-112.2 116.4 3.4 -17.5 20.3 29 29 A T E +G 22 0C 65 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.790 21.1 174.1 -95.1 120.9 2.9 -16.7 16.6 30 30 A L E -G 21 0C 0 -9,-2.6 -9,-2.7 -2,-0.6 2,-0.8 -0.948 32.6-123.1-123.4 148.3 1.0 -13.5 15.8 31 31 A N E -G 20 0C 57 -2,-0.4 92,-2.7 -11,-0.2 93,-0.5 -0.831 37.7-170.9 -95.7 111.0 0.5 -11.9 12.4 32 32 A L E -G 19 0C 0 -13,-2.5 -13,-2.5 -2,-0.8 2,-0.9 -0.686 27.5-123.5-109.0 151.2 1.8 -8.4 12.6 33 33 A D E -i 125 0C 16 91,-2.4 93,-1.6 -2,-0.3 2,-0.4 -0.832 28.1-141.5 -91.0 103.5 1.5 -5.4 10.2 34 34 A F E -i 126 0C 1 -2,-0.9 2,-0.5 -17,-0.4 93,-0.2 -0.553 24.1-170.9 -68.6 120.8 5.1 -4.4 9.5 35 35 A D E > -i 127 0C 8 91,-2.3 93,-2.9 -2,-0.4 3,-1.4 -0.897 26.7-176.1-124.9 107.7 5.0 -0.6 9.5 36 36 A T T 3 S+ 0 0 1 -2,-0.5 159,-0.5 1,-0.3 94,-0.2 0.432 86.4 66.5 -80.4 8.4 8.0 1.6 8.4 37 37 A G T 3 S+ 0 0 13 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.318 105.0 37.9-107.8 8.1 5.9 4.6 9.3 38 38 A S < - 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0 0 61 61,-2.2 3,-2.8 -2,-0.2 4,-0.4 -0.166 37.5-130.3 -42.2 119.6 -10.4 -5.2 26.8 50 50 A A G > S+ 0 0 89 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.833 105.1 52.1 -50.7 -46.1 -12.5 -8.3 26.1 51 51 A S G 3 S+ 0 0 102 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.498 103.8 60.0 -69.7 -5.8 -15.1 -6.4 24.0 52 52 A E G < S+ 0 0 54 -3,-2.8 2,-0.5 -4,-0.0 -1,-0.3 0.400 89.7 81.7-103.2 1.2 -12.3 -5.0 21.8 53 53 A V < + 0 0 43 -3,-1.5 2,-0.1 -4,-0.4 64,-0.1 -0.933 47.8 162.4-108.2 127.6 -11.0 -8.3 20.7 54 54 A D S S- 0 0 105 -2,-0.5 66,-0.1 63,-0.2 -3,-0.0 -0.569 74.5 -26.0-148.2 76.0 -12.8 -10.1 17.8 55 55 A G S S+ 0 0 62 1,-0.3 2,-0.1 -2,-0.1 -2,-0.1 0.192 95.3 131.4 106.5 -17.5 -11.0 -12.8 16.0 56 56 A Q - 0 0 15 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.367 60.0-119.3 -72.0 148.8 -7.4 -11.7 16.7 57 57 A T - 0 0 69 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.716 37.4-146.4 -78.9 135.4 -4.7 -14.0 18.0 58 58 A I - 0 0 58 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.822 10.6-126.9-112.9 150.0 -3.5 -12.7 21.4 59 59 A Y B -o 45 0D 0 -15,-2.5 -13,-2.2 -2,-0.3 -12,-0.3 -0.807 19.6-165.6 -87.1 125.7 -0.2 -12.6 23.2 60 60 A T > - 0 0 39 -2,-0.5 3,-1.9 -15,-0.2 4,-0.3 -0.890 5.0-173.0-113.3 93.9 -0.4 -14.0 26.7 61 61 A P G > S+ 0 0 9 0, 0.0 3,-1.8 0, 0.0 6,-0.3 0.816 81.8 66.9 -62.8 -27.9 2.8 -13.0 28.6 62 62 A S G 3 S+ 0 0 115 1,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 0.728 98.7 53.3 -66.2 -17.3 1.9 -15.1 31.5 63 63 A K G < S+ 0 0 57 -3,-1.9 2,-0.6 -37,-0.0 -1,-0.3 0.444 94.0 86.9 -93.9 1.6 2.4 -18.2 29.3 64 64 A S X - 0 0 9 -3,-1.8 3,-0.9 -4,-0.3 -40,-0.1 -0.872 61.3-160.1-108.0 121.6 5.9 -17.1 28.3 65 65 A T T 3 S+ 0 0 118 -40,-2.8 -1,-0.1 -2,-0.6 -3,-0.0 0.626 94.8 48.9 -73.1 -8.8 8.7 -18.1 30.5 66 66 A T T 3 S+ 0 0 57 -41,-0.3 -1,-0.2 -40,-0.1 2,-0.2 0.425 85.2 109.3-111.0 -2.8 10.9 -15.3 29.0 67 67 A A < - 0 0 27 -3,-0.9 2,-0.4 -6,-0.3 25,-0.2 -0.482 43.2-178.2 -73.2 139.6 8.4 -12.5 29.4 68 68 A K E -L 91 0C 48 23,-2.1 23,-2.3 -2,-0.2 2,-0.1 -0.990 30.4-115.6-138.4 131.2 9.1 -9.8 32.0 69 69 A L E -L 90 0C 99 -2,-0.4 2,-1.1 21,-0.2 21,-0.3 -0.462 22.2-135.6 -62.0 133.1 7.0 -6.8 32.9 70 70 A L E > - 0 0 45 19,-2.9 3,-2.1 -2,-0.1 19,-0.4 -0.823 37.1-122.9 -89.8 95.3 8.8 -3.6 32.1 71 71 A S E 3 S- 0 0 112 -2,-1.1 3,-0.1 1,-0.3 19,-0.0 -0.213 78.9 -5.6 -57.7 121.6 7.8 -1.9 35.3 72 72 A G E 3 S+ 0 0 59 1,-0.3 2,-0.4 17,-0.1 -1,-0.3 0.371 94.0 135.1 82.3 3.0 6.0 1.4 35.0 73 73 A A E < + 0 0 7 -3,-2.1 16,-0.8 16,-0.2 2,-0.3 -0.668 26.2 172.7 -85.4 135.3 6.2 1.6 31.2 74 74 A T E -LM 88 137C 74 63,-2.6 63,-2.9 -2,-0.4 2,-0.3 -0.879 12.5-156.5-131.5 168.4 3.2 2.6 29.3 75 75 A W E -L 87 0C 6 12,-1.9 12,-2.0 -2,-0.3 2,-0.3 -0.985 9.7-178.2-147.5 151.0 2.5 3.4 25.6 76 76 A S E +L 86 0C 84 -2,-0.3 2,-0.3 59,-0.3 10,-0.2 -0.932 11.2 176.4-153.0 123.7 -0.0 5.3 23.6 77 77 A I E -L 85 0C 14 8,-2.7 8,-2.3 -2,-0.3 2,-0.4 -0.980 14.6-169.6-137.3 147.3 -0.2 5.7 19.8 78 78 A S E -L 84 0C 99 -2,-0.3 6,-0.3 6,-0.2 2,-0.2 -0.995 18.3-147.5-132.4 135.4 -2.4 7.3 17.1 79 79 A Y > - 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