==== 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 15-NOV-10 3PLD . 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) . 13109.0 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 . 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 . 42 12.7 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 . 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 60 0, 0.0 152,-2.4 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 165.2 22.6 -13.1 11.3 2 2 A T - 0 0 58 150,-0.2 2,-0.3 96,-0.2 170,-0.2 -0.953 360.0-157.6-144.8 167.1 19.7 -12.7 9.0 3 3 A G E -A 171 0A 2 168,-2.0 168,-2.9 -2,-0.3 2,-0.3 -0.980 3.4-171.3-141.4 158.5 16.0 -13.2 8.8 4 4 A S E +A 170 0A 61 93,-2.1 2,-0.4 -2,-0.3 166,-0.2 -0.924 10.8 172.6-151.1 122.7 13.5 -13.7 6.0 5 5 A A E -A 169 0A 8 164,-2.5 164,-2.7 -2,-0.3 2,-0.3 -0.976 30.2-120.7-135.6 142.1 9.6 -13.7 6.4 6 6 A T E -A 168 0A 77 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.666 22.4-153.5 -80.3 138.2 6.8 -13.8 3.9 7 7 A T E -A 167 0A 0 160,-1.9 160,-2.8 -2,-0.3 12,-0.2 -0.930 11.6-163.7-113.2 136.8 4.3 -10.9 4.0 8 8 A T E -F 18 0B 58 10,-2.6 10,-2.7 -2,-0.4 153,-0.0 -0.964 23.5-111.5-126.8 134.4 0.8 -11.5 2.8 9 9 A P E -F 17 0B 23 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.319 21.1-140.0 -60.1 145.1 -2.0 -9.1 1.8 10 10 A I S S+ 0 0 34 6,-2.5 2,-0.3 1,-0.0 7,-0.1 0.684 78.2 1.9 -80.7 -15.8 -4.9 -9.2 4.3 11 11 A D S > S- 0 0 59 5,-0.4 3,-1.6 110,-0.0 5,-0.1 -0.897 90.0 -80.0-159.1 179.3 -7.6 -9.0 1.6 12 12 A S T 3 S+ 0 0 103 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.525 123.2 53.9 -72.0 -8.0 -8.2 -8.8 -2.2 13 13 A L T 3 S- 0 0 53 267,-0.1 -1,-0.3 3,-0.1 268,-0.0 0.350 106.8-120.1-103.8 0.4 -7.3 -5.1 -2.2 14 14 A D < + 0 0 0 -3,-1.6 -2,-0.1 2,-0.1 3,-0.1 0.903 51.8 163.2 56.4 44.6 -3.9 -5.3 -0.5 15 15 A D - 0 0 56 1,-0.2 2,-0.3 292,-0.0 292,-0.1 0.811 68.3 -19.9 -64.6 -26.7 -5.3 -3.0 2.2 16 16 A A - 0 0 10 -5,-0.1 -6,-2.5 207,-0.1 -5,-0.4 -0.948 67.6-119.2-168.8 168.4 -2.4 -4.0 4.4 17 17 A Y E -F 9 0B 2 -2,-0.3 17,-0.4 -8,-0.3 2,-0.4 -0.969 17.7-153.1-125.1 139.6 0.1 -6.8 4.7 18 18 A I E -F 8 0B 26 -10,-2.7 -10,-2.6 -2,-0.4 15,-0.2 -0.928 6.8-169.9-117.4 142.4 0.7 -9.3 7.6 19 19 A T E -G 32 0C 0 13,-2.4 13,-2.6 -2,-0.4 -12,-0.2 -0.993 28.0-114.9-128.8 129.4 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 -0.465 33.2-172.6 -72.2 138.9 4.1 -13.9 11.2 21 21 A V E -G 30 0C 0 9,-2.6 9,-2.5 -2,-0.1 2,-0.5 -0.997 17.7-139.0-132.5 128.2 6.1 -13.1 14.2 22 22 A Q E -GH 29 95C 57 73,-2.6 73,-2.8 -2,-0.4 2,-0.4 -0.840 24.3-177.4 -92.4 125.7 7.1 -15.4 17.0 23 23 A I E > -GH 28 94C 0 5,-2.6 5,-2.0 -2,-0.5 71,-0.2 -0.985 40.7 -9.8-124.5 127.4 6.8 -14.0 20.5 24 24 A G T 5S- 0 0 8 69,-3.0 4,-0.1 -2,-0.4 40,-0.1 -0.106 88.3 -43.2 89.0 178.7 7.7 -15.7 23.8 25 25 A T T 5S+ 0 0 56 2,-0.1 40,-3.0 1,-0.1 41,-0.3 -0.988 131.1 29.5-132.0 115.7 8.7 -19.1 25.0 26 26 A P T 5S- 0 0 95 0, 0.0 -1,-0.1 0, 0.0 40,-0.1 0.668 121.1-101.1 -62.9 159.5 7.1 -21.3 23.9 27 27 A A T 5 - 0 0 62 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.279 31.9-163.0 -57.8 137.4 6.6 -19.3 20.7 28 28 A Q E < -G 23 0C 33 -5,-2.0 -5,-2.6 -4,-0.1 2,-0.6 -0.996 17.1-146.4-114.2 115.1 3.2 -17.6 20.3 29 29 A T E +G 22 0C 68 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.801 21.3 176.4 -93.3 121.3 2.8 -16.6 16.6 30 30 A L E -G 21 0C 0 -9,-2.5 -9,-2.6 -2,-0.6 2,-0.8 -0.908 31.1-124.9-122.2 149.1 1.0 -13.4 15.8 31 31 A N E -G 20 0C 58 -2,-0.3 92,-2.9 -11,-0.2 93,-0.5 -0.863 38.0-171.4 -97.9 107.7 0.4 -11.8 12.4 32 32 A L E -G 19 0C 0 -13,-2.6 -13,-2.4 -2,-0.8 2,-0.8 -0.724 27.3-123.9-108.9 152.9 1.7 -8.3 12.6 33 33 A D E -i 125 0C 18 91,-2.6 93,-2.2 -2,-0.3 2,-0.5 -0.834 27.6-140.0 -92.4 107.6 1.5 -5.3 10.3 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.5 -17,-0.4 93,-0.2 -0.619 24.1-169.9 -73.3 120.9 5.1 -4.3 9.6 35 35 A D E > -i 127 0C 8 91,-2.5 93,-2.6 -2,-0.5 3,-1.6 -0.897 25.6-176.6-126.0 99.8 5.0 -0.5 9.7 36 36 A T T 3 S+ 0 0 1 -2,-0.5 159,-0.5 1,-0.3 94,-0.2 0.459 86.0 66.8 -78.2 5.7 8.0 1.6 8.5 37 37 A G T 3 S+ 0 0 12 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.333 104.2 36.4-102.7 5.7 5.9 4.6 9.6 38 38 A S < - 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0 0 58 61,-2.3 3,-2.4 -2,-0.2 4,-0.3 -0.170 38.4-128.8 -42.2 124.2 -10.5 -5.3 26.9 50 50 A A G > S+ 0 0 87 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.856 104.7 54.7 -59.2 -39.6 -12.6 -8.4 26.0 51 51 A S G 3 S+ 0 0 104 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.594 102.7 60.1 -70.2 -6.5 -15.2 -6.5 24.0 52 52 A E G < S+ 0 0 50 -3,-2.4 2,-0.5 -4,-0.0 -1,-0.3 0.379 88.9 82.3-103.1 2.9 -12.4 -5.0 21.8 53 53 A V < + 0 0 42 -3,-1.6 2,-0.1 -4,-0.3 64,-0.1 -0.934 47.3 164.5-109.9 126.1 -11.1 -8.4 20.6 54 54 A D S S- 0 0 112 -2,-0.5 -3,-0.0 63,-0.2 -4,-0.0 -0.599 74.7 -30.8-145.8 78.7 -12.9 -10.0 17.7 55 55 A G S S+ 0 0 60 1,-0.3 65,-0.1 -2,-0.1 -2,-0.1 0.268 94.7 130.8 103.2 -11.3 -11.0 -12.8 16.0 56 56 A Q - 0 0 14 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.327 61.0-114.8 -74.2 156.6 -7.5 -11.7 16.6 57 57 A T - 0 0 67 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.779 37.5-146.0 -81.9 134.4 -4.8 -13.9 18.0 58 58 A I - 0 0 61 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.774 9.9-129.4-109.8 149.6 -3.6 -12.7 21.3 59 59 A Y B -o 45 0D 0 -15,-2.5 -13,-2.1 -2,-0.3 -12,-0.3 -0.820 18.6-164.8 -87.5 129.2 -0.3 -12.7 23.2 60 60 A T > - 0 0 41 -2,-0.5 3,-2.1 -15,-0.2 4,-0.3 -0.894 3.6-171.0-116.9 95.6 -0.6 -14.1 26.7 61 61 A P G > S+ 0 0 6 0, 0.0 3,-1.9 0, 0.0 6,-0.3 0.848 81.3 66.4 -62.9 -28.4 2.6 -13.1 28.5 62 62 A S G 3 S+ 0 0 114 1,-0.3 -2,-0.0 3,-0.0 5,-0.0 0.721 98.7 54.3 -66.4 -15.8 1.8 -15.3 31.5 63 63 A K G < S+ 0 0 58 -3,-2.1 2,-0.6 -37,-0.0 -1,-0.3 0.415 93.5 84.2 -94.7 2.4 2.2 -18.3 29.3 64 64 A S X - 0 0 8 -3,-1.9 3,-1.2 -4,-0.3 -40,-0.1 -0.893 63.3-158.2-106.2 121.7 5.7 -17.2 28.2 65 65 A T T 3 S+ 0 0 120 -40,-3.0 -1,-0.1 -2,-0.6 -3,-0.0 0.636 94.6 51.1 -76.9 -7.7 8.6 -18.2 30.5 66 66 A T T 3 S+ 0 0 57 -41,-0.3 2,-0.3 -40,-0.1 -1,-0.3 0.366 84.0 111.7-104.9 -1.6 10.8 -15.4 29.0 67 67 A A < - 0 0 27 -3,-1.2 2,-0.4 -6,-0.3 25,-0.2 -0.551 42.1-179.4 -74.1 137.1 8.2 -12.6 29.5 68 68 A K E -L 91 0C 49 23,-2.0 23,-2.6 -2,-0.3 2,-0.2 -0.995 30.0-119.8-134.6 127.2 9.0 -9.9 32.1 69 69 A L E -L 90 0C 101 -2,-0.4 2,-1.1 21,-0.2 21,-0.3 -0.486 22.7-132.2 -60.7 134.5 6.8 -7.0 32.9 70 70 A L E > - 0 0 47 19,-2.9 3,-2.1 -2,-0.2 19,-0.4 -0.794 36.7-120.3 -90.5 98.8 8.6 -3.7 32.2 71 71 A S E 3 S- 0 0 112 -2,-1.1 3,-0.1 1,-0.3 19,-0.0 -0.145 80.8 -6.5 -55.5 124.5 7.8 -2.0 35.5 72 72 A G E 3 S+ 0 0 63 1,-0.2 2,-0.3 17,-0.1 -1,-0.3 0.413 95.7 137.5 77.8 -2.0 5.9 1.2 35.3 73 73 A A E < + 0 0 7 -3,-2.1 16,-0.7 16,-0.2 2,-0.3 -0.619 24.2 170.9 -85.4 135.7 6.0 1.4 31.5 74 74 A T E -LM 88 137C 77 63,-2.9 63,-3.0 -2,-0.3 2,-0.3 -0.881 12.2-160.1-132.5 168.5 3.0 2.4 29.4 75 75 A W E +L 87 0C 6 12,-1.9 12,-2.1 -2,-0.3 2,-0.3 -0.977 10.0 177.4-149.2 155.4 2.4 3.2 25.8 76 76 A S E +L 86 0C 82 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.886 11.2 172.8-161.9 127.3 -0.2 5.0 23.7 77 77 A I E -L 85 0C 18 8,-2.7 8,-1.9 -2,-0.3 2,-0.3 -0.971 15.6-161.5-141.6 149.4 -0.3 5.7 20.0 78 78 A S E -L 84 0C 91 -2,-0.3 6,-0.3 6,-0.2 2,-0.2 -0.955 20.1-132.4-127.5 154.3 -2.5 7.0 17.3 79 79 A Y > - 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