==== 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 22-OCT-10 3PCW . 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) . 13020.0 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 . 43 13.0 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 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 0.000 360.0 360.0 360.0 163.5 22.6 -13.2 11.3 2 2 A T - 0 0 59 150,-0.2 2,-0.3 96,-0.1 170,-0.2 -0.934 360.0-157.6-143.2 164.1 19.7 -12.8 8.8 3 3 A G E -A 171 0A 2 168,-2.0 168,-2.9 -2,-0.3 2,-0.3 -0.983 3.7-171.5-140.2 156.1 16.0 -13.3 8.7 4 4 A S E +A 170 0A 61 93,-2.0 2,-0.4 -2,-0.3 166,-0.2 -0.935 10.8 172.2-148.3 122.3 13.5 -13.8 5.9 5 5 A A E -A 169 0A 8 164,-2.6 164,-2.8 -2,-0.3 2,-0.3 -0.987 29.7-122.3-133.8 142.2 9.7 -13.9 6.3 6 6 A T E -A 168 0A 78 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.627 21.6-153.6 -79.9 139.3 6.8 -14.0 3.9 7 7 A T E -A 167 0A 0 160,-2.0 160,-2.9 -2,-0.3 12,-0.2 -0.929 10.9-162.3-114.6 138.5 4.3 -11.1 4.0 8 8 A T E -F 18 0B 62 10,-2.5 10,-2.7 -2,-0.4 153,-0.0 -0.958 23.0-111.4-129.7 130.9 0.7 -11.8 2.9 9 9 A P E -F 17 0B 23 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.359 20.8-139.8 -60.1 144.0 -2.1 -9.3 1.9 10 10 A I S S+ 0 0 35 6,-2.5 2,-0.3 -2,-0.0 7,-0.1 0.669 78.1 1.9 -79.1 -18.2 -4.9 -9.4 4.4 11 11 A D S > S- 0 0 62 5,-0.4 3,-1.4 110,-0.0 5,-0.1 -0.899 89.9 -80.2-159.7 179.1 -7.6 -9.1 1.6 12 12 A S T 3 S+ 0 0 102 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.578 122.8 54.1 -73.3 -8.0 -8.2 -9.0 -2.1 13 13 A L T 3 S- 0 0 52 267,-0.1 -1,-0.3 3,-0.0 151,-0.0 0.399 106.9-119.0-104.8 -2.0 -7.3 -5.3 -2.3 14 14 A D < + 0 0 0 -3,-1.4 -2,-0.1 2,-0.1 3,-0.1 0.913 53.2 161.7 60.7 43.3 -3.9 -5.4 -0.6 15 15 A D - 0 0 55 1,-0.2 2,-0.3 292,-0.0 292,-0.1 0.851 68.6 -20.0 -65.9 -27.1 -5.3 -3.1 2.2 16 16 A A - 0 0 11 -5,-0.1 -6,-2.5 207,-0.1 2,-0.4 -0.949 66.3-121.9-164.8 171.3 -2.4 -4.2 4.4 17 17 A Y E -F 9 0B 2 -2,-0.3 17,-0.4 -8,-0.3 2,-0.4 -0.965 17.2-153.7-126.7 139.6 0.1 -7.1 4.7 18 18 A I E -F 8 0B 26 -10,-2.7 -10,-2.5 -2,-0.4 15,-0.2 -0.926 6.2-168.6-118.2 143.2 0.7 -9.4 7.7 19 19 A T E -G 32 0C 0 13,-2.4 13,-2.5 -2,-0.4 2,-0.2 -0.990 28.0-113.8-128.3 130.1 3.9 -11.2 8.6 20 20 A P E -G 31 0C 48 0, 0.0 77,-0.4 0, 0.0 2,-0.4 -0.493 33.5-172.2 -71.7 139.8 4.1 -14.0 11.2 21 21 A V E -G 30 0C 0 9,-2.6 9,-2.5 -2,-0.2 2,-0.5 -0.997 17.8-138.5-134.1 128.3 6.1 -13.2 14.3 22 22 A Q E -GH 29 95C 56 73,-2.7 73,-2.7 -2,-0.4 2,-0.4 -0.816 24.3-176.9 -91.2 126.1 7.2 -15.5 17.1 23 23 A I E > -GH 28 94C 0 5,-2.5 5,-2.1 -2,-0.5 71,-0.2 -0.981 41.0 -11.9-125.0 127.7 6.9 -14.0 20.6 24 24 A G T 5S- 0 0 8 69,-2.9 4,-0.1 -2,-0.4 40,-0.1 -0.116 88.7 -39.9 87.5 179.9 7.8 -15.7 23.8 25 25 A T T 5S+ 0 0 54 2,-0.2 40,-2.6 1,-0.1 41,-0.3 -0.986 131.5 26.5-132.5 115.2 8.8 -19.1 25.1 26 26 A P T 5S- 0 0 96 0, 0.0 -1,-0.1 0, 0.0 40,-0.1 0.662 121.9-100.5 -61.4 160.2 7.3 -21.5 23.8 27 27 A A T 5 - 0 0 63 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.276 30.9-159.9 -59.9 140.3 6.6 -19.3 20.8 28 28 A Q E < -G 23 0C 31 -5,-2.1 -5,-2.5 -4,-0.1 2,-0.6 -0.992 16.8-146.3-111.9 116.2 3.3 -17.6 20.3 29 29 A T E +G 22 0C 67 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.803 22.1 175.2 -93.2 121.8 2.9 -16.8 16.6 30 30 A L E -G 21 0C 0 -9,-2.5 -9,-2.6 -2,-0.6 2,-0.8 -0.916 31.2-125.4-120.7 149.4 1.0 -13.5 15.9 31 31 A N E -G 20 0C 58 -2,-0.3 92,-2.8 -11,-0.2 93,-0.4 -0.837 37.2-171.1 -99.5 109.9 0.4 -12.0 12.4 32 32 A L E -G 19 0C 0 -13,-2.5 -13,-2.4 -2,-0.8 2,-0.8 -0.718 27.6-123.3-108.2 152.4 1.7 -8.4 12.6 33 33 A D E -i 125 0C 18 91,-2.6 93,-2.2 -2,-0.3 2,-0.5 -0.816 27.9-141.1 -91.6 108.6 1.5 -5.5 10.3 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.6 -17,-0.4 93,-0.2 -0.630 23.0-169.9 -76.0 121.0 5.1 -4.4 9.6 35 35 A D E > -i 127 0C 11 91,-2.5 93,-2.6 -2,-0.5 3,-1.6 -0.897 24.9-174.4-126.0 100.4 5.0 -0.6 9.5 36 36 A T T 3 S+ 0 0 1 -2,-0.6 159,-0.5 1,-0.3 94,-0.2 0.488 86.9 64.6 -73.0 1.2 8.0 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 0.299 104.6 39.3-104.1 9.0 6.0 4.6 9.4 38 38 A S < - 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0 0 61 61,-2.4 3,-2.4 -2,-0.2 4,-0.3 -0.157 37.9-128.9 -41.5 121.8 -10.4 -5.4 27.0 50 50 A A G > S+ 0 0 85 1,-0.3 3,-1.9 2,-0.2 -1,-0.2 0.868 104.3 55.6 -56.1 -40.4 -12.4 -8.5 26.1 51 51 A S G 3 S+ 0 0 104 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.641 102.6 59.0 -70.1 -9.0 -15.1 -6.7 24.1 52 52 A E G < S+ 0 0 50 -3,-2.4 2,-0.5 -4,-0.0 -1,-0.3 0.354 89.1 84.1 -99.6 3.5 -12.4 -5.2 21.9 53 53 A V < + 0 0 43 -3,-1.9 2,-0.1 -4,-0.3 64,-0.1 -0.948 47.3 164.1-107.5 126.7 -11.1 -8.6 20.8 54 54 A D S S- 0 0 108 -2,-0.5 -3,-0.0 63,-0.2 -4,-0.0 -0.617 74.9 -31.7-145.4 74.9 -12.9 -10.2 17.8 55 55 A G S S+ 0 0 60 1,-0.3 2,-0.1 -2,-0.1 -2,-0.1 0.252 94.4 131.6 102.4 -10.3 -11.0 -13.0 16.2 56 56 A Q - 0 0 13 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.366 61.0-115.3 -73.0 154.8 -7.4 -11.8 16.7 57 57 A T - 0 0 70 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.740 37.8-146.8 -81.3 133.8 -4.7 -14.1 18.0 58 58 A I - 0 0 59 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.797 9.9-128.2-109.0 147.9 -3.5 -12.8 21.4 59 59 A Y B -o 45 0D 0 -15,-2.4 -13,-2.1 -2,-0.3 -12,-0.3 -0.812 19.4-162.8 -85.2 129.4 -0.2 -12.8 23.2 60 60 A T > - 0 0 40 -2,-0.5 3,-1.7 -15,-0.2 4,-0.2 -0.897 4.5-170.6-115.8 96.0 -0.4 -14.1 26.8 61 61 A P G > S+ 0 0 8 0, 0.0 3,-2.1 0, 0.0 6,-0.3 0.839 82.5 64.6 -60.0 -32.6 2.7 -13.1 28.6 62 62 A S G 3 S+ 0 0 116 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.702 99.7 54.4 -65.9 -16.8 1.9 -15.3 31.6 63 63 A K G < S+ 0 0 58 -3,-1.7 2,-0.6 -37,-0.0 -1,-0.3 0.393 93.5 85.3 -93.1 -2.2 2.4 -18.4 29.3 64 64 A S X - 0 0 9 -3,-2.1 3,-0.9 -4,-0.2 -40,-0.1 -0.907 62.6-159.0-106.0 123.1 5.9 -17.2 28.2 65 65 A T T 3 S+ 0 0 119 -40,-2.6 -1,-0.1 -2,-0.6 -3,-0.0 0.664 95.3 49.6 -74.5 -13.8 8.8 -18.2 30.5 66 66 A T T 3 S+ 0 0 56 -41,-0.3 -1,-0.3 -40,-0.1 2,-0.2 0.423 84.9 110.4-103.9 -3.6 10.9 -15.4 29.0 67 67 A A < - 0 0 28 -3,-0.9 2,-0.4 -6,-0.3 25,-0.2 -0.517 42.1-179.7 -72.8 140.1 8.3 -12.6 29.4 68 68 A K E -L 91 0C 49 23,-1.9 23,-2.6 -2,-0.2 2,-0.1 -0.993 31.0-116.8-139.6 127.1 9.1 -9.9 32.0 69 69 A L E -L 90 0C 95 -2,-0.4 2,-1.1 21,-0.2 21,-0.3 -0.476 21.0-136.0 -58.6 133.3 6.9 -6.9 32.9 70 70 A L E > - 0 0 48 19,-2.8 3,-2.0 -2,-0.1 19,-0.4 -0.815 37.0-126.4 -90.7 95.9 8.8 -3.7 32.1 71 71 A S E 3 S+ 0 0 108 -2,-1.1 3,-0.1 1,-0.3 19,-0.0 -0.243 78.4 0.1 -60.4 126.2 7.7 -2.1 35.3 72 72 A G E 3 S+ 0 0 60 1,-0.3 2,-0.3 17,-0.1 -1,-0.3 0.290 94.7 132.4 86.5 -8.4 6.0 1.3 35.0 73 73 A A E < + 0 0 6 -3,-2.0 16,-0.6 16,-0.2 2,-0.3 -0.596 26.7 171.5 -86.0 137.6 6.2 1.5 31.3 74 74 A T E -LM 88 137C 76 63,-2.7 63,-2.7 -2,-0.3 2,-0.3 -0.884 11.8-160.6-134.4 168.0 3.1 2.5 29.3 75 75 A W E -L 87 0C 6 12,-1.9 12,-2.0 -2,-0.3 2,-0.3 -0.977 8.6-179.8-147.5 155.7 2.4 3.3 25.6 76 76 A S E -L 86 0C 80 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.887 10.8-178.7-161.2 128.6 -0.2 5.1 23.6 77 77 A I E -L 85 0C 16 8,-2.6 8,-1.8 -2,-0.3 2,-0.3 -0.971 14.9-160.7-140.2 146.4 -0.4 5.6 19.8 78 78 A S E -L 84 0C 97 -2,-0.3 6,-0.3 6,-0.2 2,-0.2 -0.947 15.7-155.4-119.4 145.1 -2.5 7.2 17.2 79 79 A Y > - 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