==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-JUL-11 3T6I . 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) . 13315.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 70.3 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 . 46 13.9 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 . 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 2 0 1 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,-2.3 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 164.0 22.6 -13.2 11.4 2 2 A T - 0 0 58 150,-0.2 2,-0.3 96,-0.1 170,-0.2 -0.946 360.0-158.1-144.6 166.3 19.7 -12.8 9.0 3 3 A G E -A 171 0A 2 168,-2.0 168,-2.9 -2,-0.3 2,-0.3 -0.981 3.3-170.5-142.8 157.4 15.9 -13.4 8.8 4 4 A S E +A 170 0A 62 93,-2.1 2,-0.4 -2,-0.3 166,-0.2 -0.936 10.1 173.3-151.6 121.4 13.4 -13.8 6.0 5 5 A A E -A 169 0A 8 164,-2.5 164,-2.8 -2,-0.3 2,-0.3 -0.986 29.7-121.3-134.4 142.0 9.6 -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 -0.624 22.7-154.0 -79.5 137.5 6.8 -14.0 3.8 7 7 A T E -A 167 0A 0 160,-2.1 160,-2.8 -2,-0.3 155,-0.2 -0.944 11.2-162.3-115.2 137.1 4.3 -11.1 4.0 8 8 A T E -F 18 0B 60 10,-2.5 10,-2.7 -2,-0.4 153,-0.0 -0.952 22.6-113.2-127.3 132.3 0.8 -11.7 2.7 9 9 A P E -F 17 0B 23 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.384 21.6-139.3 -61.6 142.8 -2.0 -9.3 1.7 10 10 A I S S+ 0 0 36 6,-2.6 2,-0.3 -2,-0.0 7,-0.1 0.646 78.0 1.7 -78.5 -15.2 -5.0 -9.5 4.1 11 11 A D S > S- 0 0 60 5,-0.4 3,-1.6 0, 0.0 5,-0.1 -0.914 89.8 -79.0-159.9-179.3 -7.6 -9.3 1.3 12 12 A S T 3 S+ 0 0 100 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.537 122.9 53.2 -72.6 -7.5 -8.1 -9.1 -2.5 13 13 A L T 3 S- 0 0 55 267,-0.1 -1,-0.3 3,-0.1 -3,-0.0 0.353 107.9-118.4-105.9 2.9 -7.3 -5.4 -2.6 14 14 A D < + 0 0 1 -3,-1.6 -2,-0.1 2,-0.1 3,-0.1 0.913 52.8 163.4 57.0 43.0 -3.9 -5.6 -0.8 15 15 A D - 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0 0 63 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.234 32.0-162.1 -58.3 138.4 6.4 -19.6 20.6 28 28 A Q E < -G 23 0C 34 -5,-2.0 -5,-2.5 -4,-0.1 2,-0.6 -0.994 16.6-146.9-115.5 117.6 3.1 -17.8 20.1 29 29 A T E +G 22 0C 66 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.792 21.0 176.3 -94.4 120.1 2.7 -16.9 16.5 30 30 A L E -G 21 0C 0 -9,-2.5 -9,-2.6 -2,-0.6 2,-0.8 -0.909 30.9-125.7-117.4 148.8 0.9 -13.6 15.7 31 31 A N E -G 20 0C 56 -2,-0.3 92,-2.8 -11,-0.2 93,-0.4 -0.851 37.5-170.0 -97.6 108.2 0.3 -12.0 12.3 32 32 A L E -G 19 0C 0 -13,-2.6 -13,-2.5 -2,-0.8 2,-0.8 -0.714 27.2-124.3-106.0 152.8 1.6 -8.5 12.5 33 33 A D E -i 125 0C 21 91,-2.6 93,-2.2 -2,-0.3 2,-0.5 -0.834 28.1-140.8 -91.6 105.7 1.4 -5.5 10.2 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.6 -17,-0.4 93,-0.2 -0.607 23.4-169.6 -72.0 122.4 5.0 -4.4 9.6 35 35 A D E > -i 127 0C 17 91,-2.6 93,-2.7 -2,-0.5 3,-1.6 -0.885 25.0-176.0-127.8 98.7 4.9 -0.6 9.7 36 36 A T T 3 S+ 0 0 1 -2,-0.6 159,-0.5 1,-0.3 94,-0.1 0.503 85.9 65.3 -73.6 0.3 7.9 1.5 8.6 37 37 A G T 3 S+ 0 0 12 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.299 104.1 40.6-101.8 7.2 5.9 4.6 9.6 38 38 A S < - 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0 0 61 61,-2.2 3,-2.2 -2,-0.2 4,-0.2 -0.217 37.1-129.3 -44.6 124.9 -10.8 -5.7 26.8 50 50 A A G > S+ 0 0 86 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.837 105.0 55.3 -53.4 -42.3 -12.8 -8.7 25.7 51 51 A S G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.621 103.3 58.4 -68.9 -11.8 -15.4 -6.7 23.8 52 52 A E G < S+ 0 0 52 -3,-2.2 2,-0.5 -4,-0.0 -1,-0.3 0.345 90.0 82.8-100.7 4.4 -12.5 -5.2 21.7 53 53 A V < + 0 0 42 -3,-1.7 2,-0.1 -4,-0.2 64,-0.1 -0.947 48.0 166.1-108.1 126.6 -11.2 -8.6 20.5 54 54 A D S S- 0 0 107 -2,-0.5 -3,-0.0 63,-0.2 -4,-0.0 -0.567 75.0 -33.7-141.6 73.4 -13.0 -10.0 17.5 55 55 A G S S+ 0 0 62 1,-0.3 -2,-0.1 -2,-0.1 68,-0.1 0.219 93.5 134.3 103.3 -14.6 -11.1 -12.9 15.9 56 56 A Q - 0 0 13 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.299 59.5-116.0 -65.0 150.1 -7.5 -11.8 16.5 57 57 A T - 0 0 69 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.744 38.4-144.8 -81.7 134.5 -4.9 -14.1 17.8 58 58 A I - 0 0 62 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.769 10.0-128.7-109.0 148.7 -3.7 -12.9 21.2 59 59 A Y B -o 45 0D 0 -15,-2.3 -13,-2.1 -2,-0.3 -12,-0.3 -0.825 19.7-164.1 -85.4 127.6 -0.4 -12.9 23.0 60 60 A T > - 0 0 27 -2,-0.5 3,-1.8 -15,-0.2 4,-0.2 -0.874 4.8-172.3-115.2 95.6 -0.7 -14.4 26.5 61 61 A P G > S+ 0 0 7 0, 0.0 3,-1.9 0, 0.0 6,-0.3 0.815 80.7 66.5 -61.4 -28.8 2.4 -13.3 28.5 62 62 A S G 3 S+ 0 0 110 1,-0.3 -2,-0.0 3,-0.0 5,-0.0 0.721 99.8 53.1 -65.2 -18.4 1.5 -15.6 31.5 63 63 A K G < S+ 0 0 155 -3,-1.8 2,-0.6 -37,-0.0 -1,-0.3 0.398 92.3 87.4 -96.0 2.2 2.0 -18.6 29.2 64 64 A S X - 0 0 8 -3,-1.9 3,-1.1 -4,-0.2 -40,-0.1 -0.904 61.4-159.7-105.5 119.3 5.5 -17.4 28.1 65 65 A T T 3 S+ 0 0 121 -40,-2.7 -1,-0.1 -2,-0.6 -3,-0.0 0.648 94.7 49.1 -71.5 -12.7 8.3 -18.6 30.4 66 66 A T T 3 S+ 0 0 58 -41,-0.3 2,-0.3 -40,-0.1 -1,-0.2 0.431 84.7 110.2-104.4 -2.6 10.5 -15.8 29.0 67 67 A A < - 0 0 26 -3,-1.1 2,-0.4 -6,-0.3 25,-0.2 -0.557 43.6-176.6 -74.8 136.1 8.0 -12.9 29.4 68 68 A K E -L 91 0C 48 23,-2.2 23,-2.7 -2,-0.3 2,-0.2 -0.993 28.2-120.4-133.9 127.6 8.8 -10.3 32.1 69 69 A L E -L 90 0C 103 -2,-0.4 2,-1.0 21,-0.2 21,-0.3 -0.454 22.5-133.2 -62.2 131.3 6.6 -7.4 33.0 70 70 A L E > - 0 0 50 19,-2.9 3,-2.0 -2,-0.2 19,-0.4 -0.803 34.6-120.9 -88.9 104.9 8.5 -4.1 32.4 71 71 A S E 3 S- 0 0 116 -2,-1.0 3,-0.1 1,-0.3 19,-0.0 -0.224 82.5 -5.5 -61.6 125.9 7.6 -2.5 35.7 72 72 A G E 3 S+ 0 0 60 1,-0.2 2,-0.4 17,-0.0 -1,-0.3 0.392 95.9 134.9 79.4 -2.3 5.8 0.8 35.4 73 73 A A E < + 0 0 7 -3,-2.0 16,-0.7 16,-0.2 2,-0.3 -0.662 24.7 167.2 -86.6 131.3 6.0 1.0 31.6 74 74 A T E -LM 88 137C 80 63,-2.8 63,-2.9 -2,-0.4 2,-0.3 -0.890 15.7-157.6-133.4 167.2 2.9 1.9 29.6 75 75 A W E +L 87 0C 5 12,-2.0 12,-2.2 -2,-0.3 2,-0.3 -0.981 9.7 177.5-144.9 154.6 2.3 2.9 26.0 76 76 A S E -L 86 0C 84 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.922 6.5-178.7-160.1 129.4 -0.4 4.8 24.2 77 77 A I E -L 85 0C 20 8,-2.8 8,-2.0 -2,-0.3 2,-0.4 -0.990 8.2-170.5-136.8 142.9 -0.7 5.7 20.5 78 78 A S E -L 84 0C 97 -2,-0.4 2,-0.3 6,-0.2 6,-0.2 -0.968 13.9-152.5-128.6 148.0 -3.1 7.5 18.4 79 79 A Y > - 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