==== 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 02-NOV-10 3PGI . 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) . 12977.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 230 69.7 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 . 45 13.6 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 62 0, 0.0 152,-2.5 0, 0.0 153,-0.4 0.000 360.0 360.0 360.0 163.5 22.7 -13.2 11.4 2 2 A T - 0 0 59 150,-0.2 2,-0.3 96,-0.2 170,-0.2 -0.957 360.0-157.0-144.8 166.4 19.8 -12.7 9.0 3 3 A G E -A 171 0A 2 168,-2.1 168,-2.9 -2,-0.3 2,-0.3 -0.982 3.3-169.9-143.3 154.6 16.0 -13.3 8.9 4 4 A S E +A 170 0A 62 93,-2.0 2,-0.4 -2,-0.3 166,-0.2 -0.908 11.7 173.2-147.8 114.5 13.6 -13.8 6.0 5 5 A A E -A 169 0A 8 164,-2.8 164,-2.9 -2,-0.3 2,-0.4 -0.963 29.1-122.4-128.1 145.0 9.8 -13.8 6.4 6 6 A T E -A 168 0A 77 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.681 21.8-154.1 -82.1 133.2 6.9 -13.9 4.0 7 7 A T E -A 167 0A 0 160,-1.7 160,-2.9 -2,-0.4 155,-0.2 -0.902 11.1-162.0-111.9 134.6 4.4 -11.1 4.1 8 8 A T E -F 18 0B 60 10,-2.8 10,-2.5 -2,-0.4 153,-0.0 -0.920 22.5-112.7-123.3 133.1 0.8 -11.7 2.9 9 9 A P E -F 17 0B 22 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.367 20.9-141.2 -58.9 140.5 -2.0 -9.3 1.8 10 10 A I S S+ 0 0 30 6,-2.5 2,-0.3 2,-0.0 7,-0.1 0.636 78.1 3.2 -78.0 -17.4 -4.9 -9.4 4.3 11 11 A D S > S- 0 0 62 5,-0.4 3,-1.4 110,-0.0 5,-0.1 -0.895 90.0 -81.3-157.5-174.8 -7.5 -9.1 1.6 12 12 A S T 3 S+ 0 0 100 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.568 123.1 53.8 -76.9 -8.5 -8.0 -9.1 -2.2 13 13 A L T 3 S- 0 0 55 267,-0.1 -1,-0.3 3,-0.0 268,-0.0 0.373 108.0-118.5-100.3 0.1 -7.2 -5.4 -2.4 14 14 A D < + 0 0 0 -3,-1.4 -2,-0.1 2,-0.1 3,-0.1 0.896 52.4 164.1 60.7 43.0 -3.8 -5.5 -0.6 15 15 A D - 0 0 52 1,-0.2 2,-0.3 292,-0.0 208,-0.1 0.802 68.0 -22.1 -65.2 -21.7 -5.4 -3.2 2.1 16 16 A A - 0 0 10 -5,-0.1 -6,-2.5 207,-0.1 -5,-0.4 -0.940 66.8-117.5-173.2 169.8 -2.4 -4.2 4.3 17 17 A Y E -F 9 0B 4 -2,-0.3 2,-0.4 -8,-0.3 17,-0.4 -0.979 17.8-155.6-127.9 135.7 0.1 -7.0 4.7 18 18 A I E -F 8 0B 23 -10,-2.5 -10,-2.8 -2,-0.4 15,-0.2 -0.927 5.5-168.7-115.3 139.0 0.6 -9.4 7.7 19 19 A T E -G 32 0C 0 13,-2.5 13,-2.7 -2,-0.4 2,-0.2 -0.979 27.9-114.4-124.1 130.0 3.9 -11.1 8.6 20 20 A P E -G 31 0C 48 0, 0.0 77,-0.4 0, 0.0 2,-0.4 -0.467 33.2-171.5 -71.8 138.0 4.1 -13.9 11.2 21 21 A V E -G 30 0C 0 9,-2.8 9,-2.6 -2,-0.2 2,-0.6 -0.991 17.5-138.4-131.4 133.4 6.0 -13.1 14.3 22 22 A Q E -GH 29 95C 55 73,-2.7 73,-2.5 -2,-0.4 2,-0.5 -0.833 24.1-177.1 -93.8 123.7 7.1 -15.5 17.1 23 23 A I E > -GH 28 94C 0 5,-3.2 5,-1.6 -2,-0.6 71,-0.2 -0.985 40.6 -11.8-124.5 125.0 6.7 -14.1 20.6 24 24 A G T 5S- 0 0 8 69,-3.0 4,-0.1 -2,-0.5 40,-0.1 -0.120 86.9 -41.6 92.8 176.6 7.7 -15.8 23.8 25 25 A T T 5S+ 0 0 56 1,-0.1 40,-2.5 2,-0.1 41,-0.3 -0.965 131.5 27.4-129.9 114.0 8.7 -19.2 25.1 26 26 A P T 5S- 0 0 94 0, 0.0 -1,-0.1 0, 0.0 40,-0.1 0.593 121.6-101.3 -63.4 158.7 7.1 -21.4 23.9 27 27 A A T 5 - 0 0 62 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.209 31.2-162.0 -59.4 140.4 6.5 -19.4 20.8 28 28 A Q E < -G 23 0C 33 -5,-1.6 -5,-3.2 -4,-0.1 2,-0.6 -0.997 17.2-145.1-114.4 121.2 3.2 -17.6 20.3 29 29 A T E +G 22 0C 69 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.834 22.0 176.0 -98.3 121.8 2.8 -16.7 16.6 30 30 A L E -G 21 0C 0 -9,-2.6 -9,-2.8 -2,-0.6 2,-0.8 -0.933 30.4-126.4-122.9 145.5 1.0 -13.5 15.8 31 31 A N E -G 20 0C 57 -2,-0.4 92,-2.8 -11,-0.2 93,-0.5 -0.816 37.3-172.5 -94.1 108.1 0.4 -11.9 12.4 32 32 A L E -G 19 0C 0 -13,-2.7 -13,-2.5 -2,-0.8 2,-0.9 -0.693 28.4-123.1-109.6 152.2 1.7 -8.4 12.6 33 33 A D E -i 125 0C 18 91,-2.6 93,-1.7 -2,-0.3 2,-0.5 -0.824 28.1-140.8 -89.3 103.1 1.5 -5.4 10.3 34 34 A F E -i 126 0C 1 -2,-0.9 2,-0.6 -17,-0.4 93,-0.2 -0.548 24.2-170.4 -69.9 119.3 5.1 -4.3 9.6 35 35 A D E > -i 127 0C 10 91,-2.7 93,-3.3 -2,-0.5 3,-1.3 -0.884 28.2-177.9-124.5 104.4 5.1 -0.6 9.6 36 36 A T T 3 S+ 0 0 1 -2,-0.6 159,-0.5 1,-0.2 94,-0.1 0.436 86.5 69.1 -80.9 7.6 8.0 1.6 8.6 37 37 A G T 3 S+ 0 0 13 92,-0.1 2,-0.3 157,-0.1 -1,-0.2 0.413 104.9 32.1 -96.6 -4.5 5.8 4.5 9.5 38 38 A S < - 0 0 7 -3,-1.3 91,-2.6 88,-0.1 90,-0.6 -0.923 62.8-141.4-149.7 173.0 5.8 3.9 13.3 39 39 A S + 0 0 2 94,-0.3 2,-0.4 -2,-0.3 102,-0.1 0.093 62.3 99.8-135.6 26.9 8.1 2.5 16.0 40 40 A D - 0 0 0 94,-0.1 2,-0.8 -5,-0.1 87,-0.6 -0.949 53.1-151.9-114.9 135.7 6.0 0.5 18.4 41 41 A L E +J 126 0C 6 -2,-0.4 66,-2.8 64,-0.3 2,-0.3 -0.924 35.7 163.6 -99.7 103.6 5.7 -3.3 18.5 42 42 A W E -Jk 125 107C 0 83,-1.9 83,-1.7 -2,-0.8 2,-0.3 -0.925 15.3-169.4-127.6 152.0 2.3 -3.8 20.0 43 43 A V E -Jk 124 108C 0 64,-2.5 66,-2.5 -2,-0.3 81,-0.3 -0.968 32.8-102.5-137.4 151.0 -0.0 -6.8 20.1 44 44 A F + 0 0 0 79,-2.9 15,-2.5 -2,-0.3 2,-0.3 -0.473 57.5 176.6 -59.9 141.7 -3.5 -7.9 20.9 45 45 A S B > -o 59 0D 2 64,-0.4 3,-1.6 13,-0.3 15,-0.2 -0.896 51.3 -91.7-148.0 169.5 -3.1 -9.7 24.3 46 46 A S T 3 S+ 0 0 61 13,-2.4 14,-0.1 -2,-0.3 4,-0.1 0.561 124.1 58.8 -62.3 -12.7 -4.8 -11.4 27.2 47 47 A E T 3 S+ 0 0 57 12,-0.3 -1,-0.3 62,-0.2 2,-0.2 0.452 79.5 113.3 -91.8 -16.3 -4.9 -7.9 28.7 48 48 A T S < S- 0 0 12 -3,-1.6 62,-0.2 1,-0.1 63,-0.2 -0.479 84.8 -91.3 -70.4 134.3 -7.0 -6.3 25.9 49 49 A T > - 0 0 59 61,-2.4 3,-2.6 -2,-0.2 4,-0.3 -0.183 36.9-130.3 -39.3 118.7 -10.5 -5.2 26.7 50 50 A A G > S+ 0 0 90 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.821 105.1 52.2 -46.9 -49.0 -12.7 -8.2 25.9 51 51 A S G 3 S+ 0 0 103 1,-0.2 -1,-0.3 3,-0.0 -2,-0.1 0.513 104.3 59.3 -69.9 -7.1 -15.2 -6.2 23.8 52 52 A E G < S+ 0 0 51 -3,-2.6 2,-0.5 -4,-0.0 -1,-0.2 0.453 90.2 79.6-105.4 0.6 -12.3 -4.8 21.7 53 53 A V < + 0 0 42 -3,-1.3 2,-0.2 -4,-0.3 64,-0.1 -0.934 47.8 161.9-109.0 120.2 -11.0 -8.2 20.5 54 54 A D S S- 0 0 110 -2,-0.5 -3,-0.0 63,-0.3 -4,-0.0 -0.643 75.0 -24.1-146.5 81.6 -12.9 -10.0 17.7 55 55 A G S S+ 0 0 60 1,-0.3 63,-0.0 -2,-0.2 68,-0.0 0.222 94.5 132.4 107.0 -16.5 -11.0 -12.7 15.9 56 56 A Q - 0 0 15 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.325 59.9-118.9 -73.2 152.9 -7.4 -11.6 16.6 57 57 A T - 0 0 68 63,-0.2 -13,-0.3 -26,-0.1 2,-0.3 -0.761 38.9-146.8 -80.7 135.6 -4.8 -14.0 17.9 58 58 A I - 0 0 61 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.815 10.2-127.5-113.6 150.8 -3.6 -12.7 21.3 59 59 A Y B -o 45 0D 0 -15,-2.5 -13,-2.4 -2,-0.3 -12,-0.3 -0.806 17.5-165.1 -91.8 132.0 -0.4 -12.7 23.2 60 60 A T > - 0 0 40 -2,-0.5 3,-1.7 -15,-0.2 4,-0.1 -0.894 3.4-172.4-117.4 93.2 -0.6 -14.1 26.7 61 61 A P G > S+ 0 0 8 0, 0.0 3,-1.9 0, 0.0 6,-0.3 0.817 81.8 65.5 -62.8 -28.5 2.6 -13.1 28.6 62 62 A S G 3 S+ 0 0 111 1,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 0.773 97.9 55.3 -65.2 -22.0 1.7 -15.3 31.5 63 63 A K G < S+ 0 0 57 -3,-1.7 2,-0.6 1,-0.1 -1,-0.3 0.377 93.8 85.1 -87.9 3.4 2.1 -18.3 29.3 64 64 A S X - 0 0 8 -3,-1.9 3,-1.0 -4,-0.1 -40,-0.1 -0.924 61.5-161.2-113.2 115.6 5.7 -17.3 28.3 65 65 A T T 3 S+ 0 0 120 -40,-2.5 -1,-0.1 -2,-0.6 -3,-0.1 0.583 94.5 50.7 -69.5 -7.8 8.5 -18.2 30.6 66 66 A T T 3 S+ 0 0 58 -41,-0.3 2,-0.3 -40,-0.1 -1,-0.2 0.440 84.7 108.2-109.5 -5.8 10.7 -15.5 29.0 67 67 A A < - 0 0 27 -3,-1.0 2,-0.4 -6,-0.3 25,-0.2 -0.527 44.8-177.9 -72.1 134.8 8.2 -12.7 29.4 68 68 A K E -L 91 0C 49 23,-2.0 23,-2.3 -2,-0.3 2,-0.2 -0.997 29.5-118.1-132.5 129.8 9.0 -10.1 32.1 69 69 A L E -L 90 0C 106 -2,-0.4 2,-1.3 21,-0.2 21,-0.3 -0.502 22.4-132.6 -63.8 130.8 6.8 -7.1 32.9 70 70 A L E > - 0 0 47 19,-2.6 3,-2.3 -2,-0.2 19,-0.3 -0.739 36.7-121.6 -86.5 92.6 8.6 -3.9 32.2 71 71 A S E 3 S- 0 0 103 -2,-1.3 3,-0.1 1,-0.3 19,-0.0 -0.032 80.8 -5.7 -49.7 123.1 7.8 -2.2 35.6 72 72 A G E 3 S+ 0 0 64 1,-0.2 2,-0.3 17,-0.1 -1,-0.3 0.351 95.8 137.2 76.0 -0.6 6.0 1.1 35.4 73 73 A A E < + 0 0 8 -3,-2.3 16,-0.7 16,-0.2 2,-0.3 -0.554 24.6 171.8 -85.8 136.6 6.1 1.3 31.6 74 74 A T E -LM 88 137C 77 63,-3.5 63,-2.8 -2,-0.3 2,-0.3 -0.906 12.6-158.6-133.1 170.5 3.2 2.4 29.5 75 75 A W E +L 87 0C 6 12,-1.8 12,-2.0 -2,-0.3 2,-0.3 -0.992 9.7 178.2-147.8 152.7 2.5 3.2 25.9 76 76 A S E -L 86 0C 79 -2,-0.3 2,-0.4 59,-0.3 10,-0.2 -0.877 8.4-177.4-158.7 121.0 -0.0 5.1 23.9 77 77 A I E -L 85 0C 14 8,-2.6 8,-1.9 -2,-0.3 2,-0.4 -0.963 13.1-169.1-128.4 140.6 -0.1 5.7 20.2 78 78 A S E -L 84 0C 97 -2,-0.4 6,-0.2 6,-0.2 5,-0.1 -0.982 22.0-146.5-123.2 114.6 -2.4 7.7 17.8 79 79 A Y > - 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