==== 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 16-NOV-10 3PM4 . 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) . 13022.0 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 . 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 . 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 . 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 63 0, 0.0 152,-2.2 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 165.7 22.7 -13.3 11.3 2 2 A T - 0 0 58 150,-0.2 2,-0.3 96,-0.2 170,-0.2 -0.943 360.0-159.3-143.8 167.4 19.8 -12.9 8.9 3 3 A G E -A 171 0A 2 168,-1.9 168,-2.7 -2,-0.3 2,-0.3 -0.977 3.3-172.0-144.4 157.3 16.0 -13.4 8.8 4 4 A S E +A 170 0A 62 93,-1.9 2,-0.4 -2,-0.3 166,-0.2 -0.922 9.7 173.6-151.5 123.3 13.5 -13.9 6.0 5 5 A A E -A 169 0A 7 164,-2.5 164,-2.9 -2,-0.3 2,-0.3 -0.986 29.9-121.7-134.3 141.1 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 -0.632 23.1-153.2 -76.9 136.7 6.8 -14.0 3.8 7 7 A T E -A 167 0A 0 160,-1.8 160,-2.9 -2,-0.3 12,-0.2 -0.921 11.3-161.1-114.4 137.4 4.4 -11.2 4.0 8 8 A T E -F 18 0B 59 10,-2.7 10,-2.7 -2,-0.4 153,-0.0 -0.968 21.7-112.6-127.2 130.6 0.8 -11.8 2.8 9 9 A P E -F 17 0B 23 0, 0.0 8,-0.2 0, 0.0 3,-0.0 -0.353 20.9-140.6 -62.1 145.2 -1.9 -9.4 1.8 10 10 A I S S+ 0 0 33 6,-2.3 2,-0.3 2,-0.0 7,-0.1 0.617 77.3 2.6 -82.2 -15.8 -4.8 -9.4 4.2 11 11 A D S > S- 0 0 61 5,-0.4 3,-1.3 110,-0.0 5,-0.1 -0.904 89.3 -82.0-157.8-179.5 -7.5 -9.2 1.5 12 12 A S T 3 S+ 0 0 101 -2,-0.3 -2,-0.0 1,-0.3 0, 0.0 0.588 123.0 54.4 -73.5 -9.2 -8.0 -9.0 -2.2 13 13 A L T 3 S- 0 0 55 267,-0.1 -1,-0.3 3,-0.0 268,-0.0 0.365 106.9-121.0-100.3 -4.9 -7.3 -5.3 -2.4 14 14 A D < + 0 0 0 -3,-1.3 -2,-0.1 2,-0.1 3,-0.1 0.919 51.3 163.0 61.5 43.7 -3.9 -5.5 -0.6 15 15 A D - 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0 0 62 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.229 31.8-162.0 -59.0 139.2 6.7 -19.5 20.6 28 28 A Q E < -G 23 0C 32 -5,-1.9 -5,-2.8 -4,-0.1 2,-0.6 -0.997 17.4-145.6-115.1 117.8 3.4 -17.8 20.2 29 29 A T E +G 22 0C 68 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.808 22.1 175.4 -97.1 120.7 2.9 -16.9 16.6 30 30 A L E -G 21 0C 0 -9,-2.5 -9,-2.8 -2,-0.6 2,-0.8 -0.931 31.1-125.9-121.3 145.7 1.1 -13.7 15.8 31 31 A N E -G 20 0C 57 -2,-0.4 92,-2.9 -11,-0.2 93,-0.4 -0.848 37.8-171.3 -92.4 107.2 0.5 -12.1 12.3 32 32 A L E -G 19 0C 0 -13,-2.5 -13,-2.5 -2,-0.8 2,-0.8 -0.695 28.1-122.4-107.5 155.0 1.8 -8.5 12.5 33 33 A D E -i 125 0C 20 91,-2.5 93,-2.1 -2,-0.3 2,-0.5 -0.839 27.8-141.4 -91.6 105.3 1.7 -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 -0.605 24.4-169.5 -71.9 118.9 5.3 -4.5 9.6 35 35 A D E > -i 127 0C 8 91,-2.6 93,-3.0 -2,-0.5 3,-1.3 -0.906 28.5-177.9-127.2 100.7 5.2 -0.7 9.6 36 36 A T T 3 S+ 0 0 1 -2,-0.6 159,-0.5 1,-0.3 94,-0.2 0.402 86.1 68.3 -77.8 5.8 8.1 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 0.264 104.8 34.1-102.2 7.2 5.8 4.5 9.4 38 38 A S < - 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0 0 56 61,-2.3 3,-2.2 -2,-0.1 4,-0.3 -0.173 37.8-129.7 -45.2 123.3 -10.2 -5.3 26.6 50 50 A A G > S+ 0 0 89 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.851 105.2 51.5 -51.9 -46.4 -12.4 -8.3 26.0 51 51 A S G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.575 104.0 60.6 -68.1 -9.9 -14.9 -6.5 23.8 52 52 A E G < S+ 0 0 49 -3,-2.2 2,-0.5 66,-0.0 -1,-0.3 0.347 89.2 81.3-101.0 3.5 -12.1 -5.0 21.7 53 53 A V < + 0 0 42 -3,-1.5 2,-0.1 -4,-0.3 64,-0.1 -0.950 48.4 164.5-109.8 128.2 -10.9 -8.4 20.5 54 54 A D S S- 0 0 110 -2,-0.5 -3,-0.0 63,-0.2 -4,-0.0 -0.564 74.2 -30.0-147.2 76.4 -12.7 -10.1 17.6 55 55 A G S S+ 0 0 63 1,-0.3 65,-0.1 -2,-0.1 -2,-0.0 0.308 94.4 131.7 103.8 -12.2 -10.9 -13.0 16.0 56 56 A Q - 0 0 14 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.330 60.9-115.3 -72.0 154.8 -7.3 -11.9 16.5 57 57 A T - 0 0 68 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.775 38.0-147.6 -81.8 136.1 -4.6 -14.1 17.9 58 58 A I - 0 0 60 -2,-0.4 2,-0.4 -15,-0.1 -13,-0.3 -0.823 10.1-128.5-114.4 149.1 -3.4 -12.9 21.2 59 59 A Y B -o 45 0D 0 -15,-2.6 -13,-2.2 -2,-0.3 -12,-0.3 -0.810 18.4-164.1 -86.7 130.6 -0.1 -12.9 23.1 60 60 A T > - 0 0 40 -2,-0.4 3,-1.8 -15,-0.2 4,-0.2 -0.901 4.3-171.1-118.5 97.7 -0.3 -14.2 26.6 61 61 A P G > S+ 0 0 9 0, 0.0 3,-1.8 0, 0.0 6,-0.3 0.798 81.9 66.4 -64.8 -26.5 2.8 -13.3 28.5 62 62 A S G 3 S+ 0 0 112 1,-0.3 -2,-0.0 3,-0.0 5,-0.0 0.713 99.0 53.7 -66.9 -17.7 2.0 -15.4 31.5 63 63 A K G < S+ 0 0 60 -3,-1.8 2,-0.6 1,-0.0 -1,-0.3 0.439 93.8 86.0 -93.4 2.1 2.4 -18.5 29.2 64 64 A S X - 0 0 9 -3,-1.8 3,-1.2 -4,-0.2 -40,-0.1 -0.892 63.0-158.8-105.9 116.4 5.9 -17.4 28.2 65 65 A T T 3 S+ 0 0 123 -40,-2.6 -1,-0.1 -2,-0.6 -3,-0.0 0.627 94.7 48.8 -71.8 -9.5 8.8 -18.4 30.4 66 66 A T T 3 S+ 0 0 56 -41,-0.3 -1,-0.3 -40,-0.1 2,-0.2 0.355 83.6 111.6-106.8 -2.1 10.9 -15.6 29.0 67 67 A A < - 0 0 28 -3,-1.2 2,-0.4 -6,-0.3 25,-0.2 -0.559 43.0-176.6 -71.4 140.7 8.4 -12.7 29.3 68 68 A K E -L 91 0C 48 23,-2.1 23,-2.9 -2,-0.2 2,-0.2 -0.995 28.3-120.0-133.3 129.0 9.3 -10.1 31.9 69 69 A L E -L 90 0C 105 -2,-0.4 2,-1.1 21,-0.2 21,-0.3 -0.491 22.8-132.8 -63.7 130.6 7.0 -7.1 32.8 70 70 A L E > - 0 0 48 19,-2.7 3,-2.1 -2,-0.2 19,-0.4 -0.740 35.7-120.6 -85.7 101.3 8.9 -3.8 32.1 71 71 A S E 3 S- 0 0 110 -2,-1.1 3,-0.1 1,-0.3 -1,-0.0 -0.158 80.6 -5.6 -56.7 125.1 8.1 -2.1 35.4 72 72 A G E 3 S+ 0 0 62 1,-0.2 2,-0.4 17,-0.1 -1,-0.3 0.444 95.4 138.0 78.5 1.5 6.2 1.1 35.2 73 73 A A E < + 0 0 7 -3,-2.1 16,-0.8 16,-0.2 2,-0.3 -0.647 23.0 168.8 -90.6 137.6 6.3 1.3 31.4 74 74 A T E -LM 88 137C 78 63,-2.9 63,-3.2 -2,-0.4 2,-0.3 -0.878 12.2-161.7-133.4 168.1 3.3 2.3 29.3 75 75 A W E -L 87 0C 7 12,-1.8 12,-1.9 -2,-0.3 2,-0.3 -0.980 8.0-179.2-151.0 159.5 2.7 3.3 25.7 76 76 A S E +L 86 0C 82 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.889 11.5 177.0-165.0 124.2 0.1 5.0 23.6 77 77 A I E -L 85 0C 17 8,-2.8 8,-1.8 -2,-0.3 2,-0.3 -0.934 14.7-163.4-138.4 153.6 0.0 5.6 19.8 78 78 A S E -L 84 0C 94 -2,-0.3 6,-0.3 6,-0.2 2,-0.2 -0.981 14.9-150.4-132.5 147.3 -2.1 7.1 17.1 79 79 A Y > - 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