==== 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 21-OCT-10 3PBZ . 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) . 13116.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 226 68.5 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 . 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 . 40 12.1 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 58 0, 0.0 152,-2.3 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 161.7 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 -0.910 360.0-159.0-144.0 166.8 19.7 -12.9 8.8 3 3 A G E -A 171 0A 2 168,-1.8 168,-2.9 -2,-0.3 2,-0.3 -0.969 2.9-170.3-145.6 155.5 16.0 -13.4 8.7 4 4 A S E +A 170 0A 64 93,-1.8 2,-0.4 -2,-0.3 166,-0.2 -0.921 11.0 173.6-149.7 121.1 13.5 -13.9 5.9 5 5 A A E -A 169 0A 7 164,-2.7 164,-2.7 -2,-0.3 2,-0.3 -0.984 29.1-121.0-134.3 142.9 9.7 -13.9 6.3 6 6 A T E -A 168 0A 77 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.666 21.8-154.9 -82.0 139.4 6.8 -14.1 3.9 7 7 A T E -A 167 0A 0 160,-1.8 160,-2.9 -2,-0.3 12,-0.2 -0.920 10.4-164.7-116.4 136.2 4.2 -11.2 4.0 8 8 A T E -F 18 0B 62 10,-2.5 10,-2.7 -2,-0.4 153,-0.0 -0.973 24.4-111.3-127.6 131.7 0.7 -11.8 2.8 9 9 A P E -F 17 0B 21 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.306 21.2-140.5 -57.3 142.5 -2.1 -9.4 1.9 10 10 A I S S+ 0 0 27 6,-2.5 2,-0.3 1,-0.0 7,-0.1 0.669 77.6 1.9 -80.2 -14.1 -5.0 -9.5 4.4 11 11 A D S > S- 0 0 60 5,-0.4 3,-1.4 110,-0.0 5,-0.1 -0.902 89.7 -79.6-161.4-180.0 -7.7 -9.2 1.7 12 12 A S T 3 S+ 0 0 102 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.571 123.0 52.9 -74.9 -9.1 -8.3 -9.0 -2.1 13 13 A L T 3 S- 0 0 56 267,-0.1 -1,-0.3 3,-0.0 268,-0.0 0.366 107.6-118.8-102.8 -0.8 -7.4 -5.3 -2.2 14 14 A D < + 0 0 0 -3,-1.4 -2,-0.1 2,-0.1 3,-0.1 0.913 52.1 163.4 57.1 47.0 -4.0 -5.5 -0.5 15 15 A D - 0 0 59 1,-0.2 2,-0.3 292,-0.0 292,-0.1 0.838 68.2 -20.8 -65.3 -32.2 -5.4 -3.2 2.3 16 16 A A - 0 0 11 -5,-0.1 -6,-2.5 207,-0.1 -5,-0.4 -0.923 66.8-119.6-162.5 172.8 -2.4 -4.3 4.4 17 17 A Y E -F 9 0B 3 -2,-0.3 17,-0.4 -8,-0.3 2,-0.4 -0.973 17.9-153.7-124.7 141.2 0.1 -7.1 4.7 18 18 A I E -F 8 0B 24 -10,-2.7 -10,-2.5 -2,-0.4 15,-0.2 -0.924 6.6-170.2-119.1 144.4 0.7 -9.5 7.6 19 19 A T E -G 32 0C 0 13,-2.3 13,-2.6 -2,-0.4 2,-0.2 -0.993 28.4-114.1-129.6 129.9 3.8 -11.3 8.5 20 20 A P E -G 31 0C 48 0, 0.0 77,-0.4 0, 0.0 2,-0.4 -0.473 33.7-173.5 -71.1 139.5 4.1 -14.1 11.2 21 21 A V E -G 30 0C 0 9,-2.7 9,-2.6 -2,-0.2 2,-0.5 -0.994 18.2-138.6-134.5 133.0 6.2 -13.3 14.2 22 22 A Q E -GH 29 95C 58 73,-2.8 73,-2.7 -2,-0.4 2,-0.4 -0.854 23.6-176.9 -95.0 127.3 7.2 -15.6 17.1 23 23 A I E > -GH 28 94C 0 5,-2.6 5,-2.3 -2,-0.5 71,-0.2 -0.988 41.5 -12.1-126.4 130.2 6.9 -14.1 20.5 24 24 A G T 5S- 0 0 9 69,-3.0 4,-0.1 -2,-0.4 40,-0.1 -0.036 88.3 -40.6 82.5 180.0 7.9 -15.7 23.8 25 25 A T T 5S+ 0 0 57 2,-0.2 40,-2.8 1,-0.1 41,-0.3 -0.988 130.0 28.6-132.7 114.8 8.9 -19.2 25.1 26 26 A P T 5S- 0 0 96 0, 0.0 40,-0.1 0, 0.0 -1,-0.1 0.677 121.6-100.1 -63.3 158.8 7.2 -21.5 23.9 27 27 A A T 5 - 0 0 64 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.291 32.5-161.4 -57.1 137.7 6.7 -19.5 20.8 28 28 A Q E < -G 23 0C 32 -5,-2.3 -5,-2.6 -4,-0.1 2,-0.6 -0.990 15.5-147.3-110.8 118.1 3.4 -17.7 20.3 29 29 A T E +G 22 0C 68 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.816 21.0 175.3 -94.0 122.3 2.9 -16.8 16.7 30 30 A L E -G 21 0C 0 -9,-2.6 -9,-2.7 -2,-0.6 2,-0.7 -0.922 30.9-126.3-121.0 147.0 1.1 -13.6 15.9 31 31 A N E -G 20 0C 58 -2,-0.3 92,-2.7 -11,-0.2 93,-0.5 -0.856 37.1-170.1 -97.0 109.9 0.5 -12.1 12.4 32 32 A L E -G 19 0C 0 -13,-2.6 -13,-2.3 -2,-0.7 2,-0.8 -0.712 27.7-123.3-108.0 151.1 1.8 -8.5 12.5 33 33 A D E -i 125 0C 16 91,-2.8 93,-2.2 -2,-0.3 2,-0.4 -0.835 29.1-140.6 -90.3 107.9 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 -0.615 23.4-169.1 -73.4 121.5 5.1 -4.5 9.5 35 35 A D E > -i 127 0C 8 91,-2.7 93,-2.6 -2,-0.4 3,-1.5 -0.901 26.7-177.2-126.8 102.2 5.1 -0.7 9.5 36 36 A T T 3 S+ 0 0 0 -2,-0.5 159,-0.5 1,-0.3 94,-0.2 0.473 86.2 66.0 -77.4 2.0 8.0 1.4 8.3 37 37 A G T 3 S+ 0 0 11 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.299 105.0 35.6-102.0 6.2 6.0 4.5 9.3 38 38 A S < - 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0 0 61 61,-2.6 3,-2.3 -2,-0.2 4,-0.2 -0.152 38.2-132.2 -35.7 120.2 -10.3 -5.0 26.8 50 50 A A G > S+ 0 0 87 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.880 103.4 57.0 -61.9 -39.4 -12.4 -8.1 25.9 51 51 A S G 3 S+ 0 0 104 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.609 103.0 58.5 -66.1 -9.3 -15.0 -6.2 24.0 52 52 A E G < S+ 0 0 52 -3,-2.3 2,-0.5 -4,-0.0 -1,-0.3 0.333 87.2 84.5-104.0 4.5 -12.2 -4.9 21.7 53 53 A V < + 0 0 43 -3,-1.8 2,-0.1 -4,-0.2 64,-0.1 -0.942 47.4 170.0-107.7 125.2 -10.9 -8.3 20.5 54 54 A D S S- 0 0 110 -2,-0.5 -3,-0.0 63,-0.3 -4,-0.0 -0.612 74.5 -35.0-138.2 73.1 -12.8 -9.9 17.5 55 55 A G S S+ 0 0 64 1,-0.3 68,-0.1 -2,-0.1 -2,-0.0 0.293 94.1 136.8 99.8 -9.8 -10.9 -12.9 16.2 56 56 A Q - 0 0 14 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.351 58.3-116.7 -67.5 150.5 -7.4 -11.8 16.7 57 57 A T - 0 0 71 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.740 37.9-145.3 -78.6 135.2 -4.7 -14.1 18.1 58 58 A I - 0 0 59 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.792 9.3-127.7-111.7 148.5 -3.5 -12.7 21.4 59 59 A Y B -o 45 0D 0 -15,-2.4 -13,-2.2 -2,-0.3 -12,-0.3 -0.820 19.9-164.6 -85.2 129.0 -0.1 -12.7 23.2 60 60 A T > - 0 0 24 -2,-0.5 3,-1.8 -15,-0.2 4,-0.2 -0.904 5.7-172.1-118.2 94.5 -0.3 -14.1 26.7 61 61 A P G > S+ 0 0 8 0, 0.0 3,-2.0 0, 0.0 6,-0.3 0.800 81.5 66.8 -61.3 -28.9 2.8 -13.1 28.6 62 62 A S G 3 S+ 0 0 111 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.675 99.2 53.4 -66.4 -16.5 1.9 -15.2 31.6 63 63 A K G < S+ 0 0 145 -3,-1.8 2,-0.5 -37,-0.0 -1,-0.3 0.385 93.7 86.9 -93.5 0.2 2.4 -18.3 29.3 64 64 A S X - 0 0 10 -3,-2.0 3,-1.0 -4,-0.2 -40,-0.1 -0.897 61.2-159.3-108.1 122.2 5.9 -17.2 28.3 65 65 A T T 3 S+ 0 0 119 -40,-2.8 -1,-0.1 -2,-0.5 -3,-0.0 0.674 95.3 49.5 -70.5 -15.3 8.8 -18.2 30.5 66 66 A T T 3 S+ 0 0 56 -41,-0.3 -1,-0.2 -40,-0.1 2,-0.2 0.384 84.5 111.8-105.3 -1.0 10.9 -15.4 29.0 67 67 A A < - 0 0 28 -3,-1.0 2,-0.4 -6,-0.3 25,-0.2 -0.514 41.5-179.2 -76.2 140.2 8.4 -12.6 29.4 68 68 A K E -L 91 0C 119 23,-2.1 23,-2.5 -2,-0.2 2,-0.2 -0.997 30.1-118.0-138.7 129.1 9.2 -9.9 31.9 69 69 A L E -L 90 0C 80 -2,-0.4 2,-1.2 21,-0.2 21,-0.3 -0.514 19.7-137.3 -61.1 131.9 7.1 -6.9 32.9 70 70 A L E > - 0 0 34 19,-2.6 3,-2.1 -2,-0.2 19,-0.4 -0.797 37.1-128.6 -90.9 94.3 8.9 -3.6 32.0 71 71 A S E 3 S+ 0 0 106 -2,-1.2 3,-0.1 1,-0.3 19,-0.0 -0.177 77.4 1.7 -61.7 126.3 7.8 -2.1 35.2 72 72 A G E 3 S+ 0 0 62 1,-0.3 2,-0.3 17,-0.1 -1,-0.3 0.308 95.1 132.0 90.1 -10.8 6.2 1.3 35.0 73 73 A A E < + 0 0 6 -3,-2.1 16,-0.7 16,-0.2 2,-0.3 -0.545 27.2 171.4 -82.5 135.2 6.3 1.5 31.2 74 74 A T E -LM 88 137C 77 63,-2.6 63,-2.9 -2,-0.3 2,-0.3 -0.916 12.2-158.6-132.0 167.9 3.3 2.5 29.2 75 75 A W E +L 87 0C 6 12,-2.1 12,-1.9 -2,-0.3 2,-0.3 -0.986 9.9 179.1-147.6 155.9 2.6 3.3 25.6 76 76 A S E +L 86 0C 84 -2,-0.3 2,-0.4 59,-0.3 10,-0.2 -0.892 11.0 174.5-161.3 125.0 0.0 5.2 23.6 77 77 A I E -L 85 0C 17 8,-2.8 8,-1.9 -2,-0.3 2,-0.4 -0.961 13.4-171.5-136.9 147.5 -0.0 5.7 19.9 78 78 A S E -L 84 0C 90 -2,-0.4 6,-0.3 6,-0.2 2,-0.2 -0.998 16.7-146.9-138.7 145.9 -2.3 7.2 17.2 79 79 A Y > - 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