==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-DEC-10 3PWW . COMPND 2 MOLECULE: ENDOTHIAPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CRYPHONECTRIA PARASITICA; . AUTHOR H.KOESTER,A.HEINE,G.KLEBE . 331 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12942.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 234 70.7 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 . 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 . 49 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 11.2 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 61 0, 0.0 152,-2.3 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 164.5 22.7 -12.7 11.3 2 2 A T - 0 0 59 150,-0.2 2,-0.3 96,-0.1 170,-0.2 -0.943 360.0-157.1-143.1 166.4 19.8 -12.3 8.9 3 3 A G E -A 171 0A 2 168,-2.0 168,-3.0 -2,-0.3 2,-0.3 -0.981 4.1-171.6-141.5 155.5 16.0 -12.8 8.8 4 4 A S E +A 170 0A 62 93,-2.0 2,-0.4 -2,-0.3 166,-0.2 -0.935 10.2 173.2-149.8 121.7 13.5 -13.2 6.0 5 5 A A E -A 169 0A 8 164,-2.7 164,-2.9 -2,-0.3 2,-0.3 -0.985 29.6-121.7-134.6 142.3 9.7 -13.2 6.3 6 6 A T E -A 168 0A 78 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.621 22.5-153.7 -80.8 137.8 6.9 -13.3 3.9 7 7 A T E -A 167 0A 0 160,-2.2 160,-2.9 -2,-0.3 155,-0.2 -0.943 11.2-162.0-115.7 136.2 4.4 -10.5 4.1 8 8 A T E -F 18 0B 60 10,-2.6 10,-2.6 -2,-0.4 153,-0.0 -0.948 22.6-112.0-126.8 133.0 0.8 -11.1 2.9 9 9 A P E -F 17 0B 22 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.341 21.2-139.7 -60.6 143.0 -2.0 -8.7 1.9 10 10 A I S S+ 0 0 26 6,-2.5 2,-0.3 2,-0.0 7,-0.1 0.668 78.7 2.8 -78.4 -16.6 -4.9 -8.7 4.3 11 11 A D S > S- 0 0 58 5,-0.4 3,-1.5 110,-0.0 5,-0.1 -0.893 90.0 -80.5-157.5-178.9 -7.5 -8.6 1.6 12 12 A S T 3 S+ 0 0 101 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.564 122.6 54.6 -72.0 -9.7 -8.1 -8.5 -2.2 13 13 A L T 3 S- 0 0 52 267,-0.1 -1,-0.3 3,-0.0 268,-0.0 0.407 107.0-119.4-100.9 -1.9 -7.3 -4.8 -2.4 14 14 A D < + 0 0 0 -3,-1.5 -2,-0.1 2,-0.1 3,-0.1 0.911 53.5 161.7 60.2 42.8 -3.8 -4.9 -0.7 15 15 A D - 0 0 23 1,-0.2 2,-0.3 292,-0.0 292,-0.1 0.814 67.5 -18.8 -66.2 -27.3 -5.3 -2.6 2.0 16 16 A A - 0 0 2 -5,-0.1 -6,-2.5 207,-0.1 -5,-0.4 -0.954 66.9-120.7-165.9 170.5 -2.4 -3.6 4.3 17 17 A Y E -F 9 0B 3 -2,-0.3 2,-0.4 -8,-0.3 17,-0.4 -0.969 17.4-156.3-126.0 139.5 0.2 -6.4 4.7 18 18 A I E -F 8 0B 25 -10,-2.6 -10,-2.6 -2,-0.4 15,-0.2 -0.927 4.4-167.3-119.1 145.5 0.7 -8.7 7.6 19 19 A T E -G 32 0C 0 13,-2.5 13,-2.6 -2,-0.4 2,-0.2 -0.991 27.2-115.0-132.3 130.2 3.9 -10.6 8.6 20 20 A P E -G 31 0C 48 0, 0.0 77,-0.4 0, 0.0 2,-0.4 -0.473 33.5-172.7 -72.0 138.6 4.1 -13.4 11.1 21 21 A V E -G 30 0C 0 9,-2.6 9,-2.5 -2,-0.2 2,-0.5 -0.998 17.6-138.5-133.7 131.6 6.1 -12.6 14.3 22 22 A Q E -GH 29 95C 59 73,-2.6 73,-2.7 -2,-0.4 2,-0.4 -0.812 24.4-177.8 -92.9 126.3 7.1 -15.1 17.0 23 23 A I E > -GH 28 94C 0 5,-2.5 5,-1.9 -2,-0.5 71,-0.2 -0.986 40.5 -10.5-127.7 129.1 6.8 -13.7 20.5 24 24 A G T 5S- 0 0 9 69,-2.8 4,-0.1 -2,-0.4 40,-0.1 -0.146 88.3 -40.6 89.0-179.9 7.7 -15.4 23.8 25 25 A T T 5S+ 0 0 53 1,-0.1 40,-2.6 2,-0.1 41,-0.3 -0.979 131.0 26.9-136.0 118.8 8.7 -18.9 25.0 26 26 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 40,-0.1 0.679 121.5 -99.5 -62.5 163.2 7.1 -21.1 23.8 27 27 A A T 5 - 0 0 63 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.239 31.7-162.1 -59.8 137.8 6.5 -19.0 20.7 28 28 A Q E < -G 23 0C 33 -5,-1.9 -5,-2.5 -4,-0.1 2,-0.6 -0.993 16.5-147.2-114.9 117.9 3.2 -17.2 20.2 29 29 A T E +G 22 0C 66 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.793 21.3 175.0 -95.2 121.2 2.8 -16.3 16.6 30 30 A L E -G 21 0C 0 -9,-2.5 -9,-2.6 -2,-0.6 2,-0.8 -0.917 31.6-124.1-119.6 149.8 0.9 -13.0 15.8 31 31 A N E -G 20 0C 57 -2,-0.3 92,-2.7 -11,-0.2 93,-0.4 -0.846 37.2-172.5 -97.1 109.7 0.4 -11.4 12.4 32 32 A L E -G 19 0C 0 -13,-2.6 -13,-2.5 -2,-0.8 2,-0.8 -0.745 28.1-123.4-109.1 151.2 1.7 -7.8 12.6 33 33 A D E -i 125 0C 10 91,-2.5 93,-2.1 -2,-0.3 2,-0.5 -0.818 28.0-139.7 -90.0 109.2 1.6 -4.9 10.3 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.6 -17,-0.4 93,-0.2 -0.615 24.4-169.1 -73.5 119.7 5.2 -3.8 9.7 35 35 A D E > -i 127 0C 0 91,-2.6 93,-2.8 -2,-0.5 3,-1.6 -0.887 26.1-175.1-125.0 101.9 5.1 -0.0 9.7 36 36 A T T 3 S+ 0 0 1 -2,-0.6 159,-0.5 1,-0.3 94,-0.2 0.492 86.4 66.5 -74.8 1.0 8.0 2.1 8.6 37 37 A G T 3 S+ 0 0 8 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.433 103.9 37.6 -96.4 -1.0 6.0 5.1 9.7 38 38 A S < - 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0 0 67 61,-2.3 3,-2.3 -2,-0.3 4,-0.3 -0.184 38.4-129.6 -42.1 123.1 -10.5 -5.1 27.0 50 50 A A G > S+ 0 0 85 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.823 104.0 54.9 -54.7 -41.6 -12.5 -8.2 26.1 51 51 A S G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.615 103.1 59.5 -69.4 -10.9 -15.2 -6.3 24.1 52 52 A E G < S+ 0 0 52 -3,-2.3 2,-0.5 -4,-0.0 -1,-0.3 0.393 88.7 83.8 -99.5 0.8 -12.5 -4.7 22.0 53 53 A V < + 0 0 42 -3,-1.6 2,-0.1 -4,-0.3 64,-0.1 -0.927 47.9 166.1-104.9 126.1 -11.1 -8.1 20.7 54 54 A D S S- 0 0 109 -2,-0.5 -3,-0.0 63,-0.2 -4,-0.0 -0.586 74.6 -35.1-142.0 74.0 -13.0 -9.6 17.8 55 55 A G S S+ 0 0 63 1,-0.3 -2,-0.1 -2,-0.1 65,-0.0 0.270 93.9 132.7 100.2 -10.4 -11.1 -12.4 16.1 56 56 A Q - 0 0 13 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.336 61.1-113.8 -68.5 152.8 -7.5 -11.2 16.6 57 57 A T - 0 0 69 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.753 38.4-145.5 -83.0 136.1 -4.8 -13.5 17.9 58 58 A I - 0 0 60 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.777 9.7-129.3-109.5 149.7 -3.6 -12.3 21.3 59 59 A Y B -o 45 0D 0 -15,-2.3 -13,-2.2 -2,-0.3 -12,-0.3 -0.827 18.4-162.9 -87.9 129.5 -0.3 -12.4 23.2 60 60 A T > - 0 0 33 -2,-0.5 3,-1.8 -15,-0.2 4,-0.2 -0.875 4.7-171.9-115.6 95.4 -0.5 -13.8 26.7 61 61 A P G > S+ 0 0 7 0, 0.0 3,-2.0 0, 0.0 6,-0.3 0.830 81.0 65.9 -61.4 -30.2 2.6 -12.8 28.6 62 62 A S G 3 S+ 0 0 106 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.707 99.5 53.8 -63.7 -18.2 1.7 -15.0 31.6 63 63 A K G < S+ 0 0 155 -3,-1.8 2,-0.6 -37,-0.0 -1,-0.3 0.388 92.2 87.1 -95.6 1.3 2.3 -18.0 29.3 64 64 A S X - 0 0 8 -3,-2.0 3,-1.1 -4,-0.2 -40,-0.1 -0.911 61.5-160.1-105.5 119.4 5.7 -16.9 28.2 65 65 A T T 3 S+ 0 0 121 -40,-2.6 -1,-0.1 -2,-0.6 -3,-0.0 0.615 94.1 49.8 -71.5 -11.9 8.6 -18.0 30.5 66 66 A T T 3 S+ 0 0 48 -41,-0.3 -1,-0.2 -40,-0.1 2,-0.2 0.442 84.4 110.7-105.3 -3.4 10.8 -15.2 29.0 67 67 A A < - 0 0 25 -3,-1.1 2,-0.4 -6,-0.3 25,-0.2 -0.538 43.2-176.2 -74.5 137.0 8.3 -12.3 29.5 68 68 A K E -L 91 0C 147 23,-2.1 23,-2.5 -2,-0.2 2,-0.2 -0.995 28.0-121.0-133.4 126.6 9.1 -9.7 32.1 69 69 A L E -L 90 0C 102 -2,-0.4 2,-1.0 21,-0.2 21,-0.3 -0.483 23.3-132.2 -62.6 130.0 6.9 -6.8 33.0 70 70 A L E > - 0 0 50 19,-2.9 3,-1.9 -2,-0.2 19,-0.4 -0.785 35.1-119.9 -86.0 105.4 8.7 -3.5 32.4 71 71 A S E 3 S- 0 0 115 -2,-1.0 3,-0.1 1,-0.3 -1,-0.0 -0.203 82.7 -5.1 -60.3 125.9 7.9 -1.9 35.7 72 72 A G E 3 S+ 0 0 62 1,-0.2 2,-0.3 66,-0.0 -1,-0.3 0.369 96.1 137.2 80.9 -3.8 6.0 1.4 35.5 73 73 A A E < + 0 0 8 -3,-1.9 16,-0.7 16,-0.2 2,-0.3 -0.601 22.9 167.5 -85.9 133.2 6.1 1.5 31.7 74 74 A T E -LM 88 137C 79 63,-2.7 63,-2.8 -2,-0.3 2,-0.3 -0.889 13.6-160.4-132.8 168.2 3.1 2.5 29.6 75 75 A W E +L 87 0C 6 12,-1.9 12,-2.1 -2,-0.3 2,-0.3 -0.978 9.2 178.3-147.4 156.4 2.5 3.5 26.0 76 76 A S E +L 86 0C 81 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.899 9.4 178.7-162.3 129.7 -0.2 5.3 24.0 77 77 A I E -L 85 0C 20 8,-2.6 8,-1.8 -2,-0.3 2,-0.4 -0.975 14.5-162.7-141.3 147.9 -0.3 6.0 20.3 78 78 A S E -L 84 0C 84 -2,-0.3 6,-0.2 6,-0.2 2,-0.1 -1.000 18.4-150.5-132.2 131.3 -2.6 7.7 17.8 79 79 A Y > - 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