==== 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 18-NOV-10 3PMY . 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) . 13098.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 227 68.8 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 62 0, 0.0 152,-2.3 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 166.6 22.6 -13.1 11.3 2 2 A T - 0 0 58 150,-0.2 2,-0.3 96,-0.1 170,-0.2 -0.948 360.0-157.6-143.9 162.5 19.8 -12.8 8.9 3 3 A G E -A 171 0A 2 168,-2.0 168,-3.0 -2,-0.3 2,-0.3 -0.979 4.2-172.7-138.2 156.0 16.0 -13.3 8.8 4 4 A S E +A 170 0A 61 93,-2.0 2,-0.4 -2,-0.3 166,-0.2 -0.938 10.8 171.7-149.5 120.2 13.5 -13.8 6.0 5 5 A A E -A 169 0A 7 164,-2.6 164,-2.9 -2,-0.3 2,-0.3 -0.989 30.4-121.2-133.7 142.3 9.7 -13.8 6.3 6 6 A T E -A 168 0A 78 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.646 22.3-153.3 -79.4 138.4 6.9 -13.9 3.9 7 7 A T E -A 167 0A 0 160,-2.0 160,-2.8 -2,-0.3 155,-0.2 -0.934 11.2-163.1-114.3 137.9 4.4 -11.1 4.0 8 8 A T E -F 18 0B 60 10,-2.6 10,-2.7 -2,-0.4 153,-0.0 -0.959 23.1-111.0-127.9 132.5 0.8 -11.7 2.8 9 9 A P E -F 17 0B 23 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.347 20.6-140.6 -60.7 144.4 -2.0 -9.3 1.8 10 10 A I S S+ 0 0 33 6,-2.4 2,-0.3 -2,-0.0 7,-0.1 0.643 77.6 2.2 -80.9 -16.8 -4.9 -9.3 4.3 11 11 A D S > S- 0 0 61 5,-0.4 3,-1.5 110,-0.0 5,-0.1 -0.911 89.4 -80.2-159.5 179.0 -7.5 -9.1 1.6 12 12 A S T 3 S+ 0 0 102 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.568 122.7 53.4 -71.6 -9.1 -8.1 -8.9 -2.2 13 13 A L T 3 S- 0 0 54 267,-0.1 -1,-0.3 3,-0.0 268,-0.0 0.366 107.2-119.2-104.3 -0.0 -7.3 -5.2 -2.3 14 14 A D < + 0 0 0 -3,-1.5 -2,-0.1 2,-0.1 3,-0.1 0.904 52.9 162.3 58.3 44.0 -3.9 -5.4 -0.6 15 15 A D - 0 0 54 1,-0.2 2,-0.3 292,-0.0 292,-0.1 0.839 67.9 -19.5 -63.9 -27.6 -5.2 -3.1 2.1 16 16 A A - 0 0 11 -5,-0.1 -6,-2.4 207,-0.1 -5,-0.4 -0.944 66.8-119.9-168.3 167.4 -2.3 -4.2 4.4 17 17 A Y E -F 9 0B 3 -2,-0.3 17,-0.4 -8,-0.3 2,-0.4 -0.972 17.0-153.3-123.9 137.4 0.2 -7.0 4.7 18 18 A I E -F 8 0B 25 -10,-2.7 -10,-2.6 -2,-0.4 15,-0.2 -0.937 6.6-169.6-116.0 141.8 0.7 -9.4 7.6 19 19 A T E -G 32 0C 0 13,-2.4 13,-2.5 -2,-0.4 2,-0.2 -0.988 28.3-114.9-128.3 128.0 3.9 -11.2 8.5 20 20 A P E -G 31 0C 48 0, 0.0 77,-0.4 0, 0.0 2,-0.4 -0.484 33.6-172.6 -69.0 139.1 4.1 -14.0 11.1 21 21 A V E -G 30 0C 0 9,-2.7 9,-2.4 -2,-0.2 2,-0.5 -0.996 18.0-138.8-134.1 129.1 6.1 -13.2 14.2 22 22 A Q E -GH 29 95C 60 73,-2.7 73,-2.7 -2,-0.4 2,-0.4 -0.835 24.3-176.7 -90.9 124.2 7.1 -15.5 17.0 23 23 A I E > -GH 28 94C 0 5,-2.5 5,-2.2 -2,-0.5 71,-0.2 -0.982 41.2 -12.2-123.7 130.0 6.8 -14.0 20.6 24 24 A G T 5S- 0 0 8 69,-2.8 4,-0.1 -2,-0.4 40,-0.1 -0.070 89.6 -38.7 84.3-177.7 7.8 -15.7 23.8 25 25 A T T 5S+ 0 0 54 2,-0.1 40,-2.7 1,-0.1 41,-0.3 -0.982 131.0 25.9-133.5 115.6 8.7 -19.1 25.0 26 26 A P T 5S- 0 0 96 0, 0.0 -1,-0.1 0, 0.0 40,-0.1 0.693 121.3 -99.6 -63.4 160.3 7.1 -21.4 23.8 27 27 A A T 5 - 0 0 62 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.258 31.2-160.3 -59.1 140.1 6.5 -19.3 20.7 28 28 A Q E < -G 23 0C 33 -5,-2.2 -5,-2.5 -4,-0.1 2,-0.6 -0.996 17.6-146.7-112.9 115.4 3.2 -17.6 20.3 29 29 A T E +G 22 0C 67 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.819 21.8 175.6 -92.8 120.0 2.8 -16.7 16.6 30 30 A L E -G 21 0C 0 -9,-2.4 -9,-2.7 -2,-0.6 2,-0.8 -0.906 31.3-125.7-119.7 148.5 1.0 -13.5 15.8 31 31 A N E -G 20 0C 58 -2,-0.3 92,-2.7 -11,-0.2 93,-0.4 -0.854 37.7-171.0 -96.2 107.2 0.5 -12.0 12.4 32 32 A L E -G 19 0C 0 -13,-2.5 -13,-2.4 -2,-0.8 2,-0.8 -0.714 27.5-122.5-106.1 153.2 1.7 -8.4 12.6 33 33 A D E -i 125 0C 18 91,-2.6 93,-2.2 -2,-0.3 2,-0.4 -0.823 28.1-140.9 -90.9 107.4 1.6 -5.4 10.2 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.6 -17,-0.4 93,-0.2 -0.615 24.1-170.0 -74.9 120.7 5.2 -4.3 9.6 35 35 A D E > -i 127 0C 10 91,-2.6 93,-2.7 -2,-0.4 3,-1.6 -0.886 27.6-176.8-127.9 99.6 5.1 -0.6 9.5 36 36 A T T 3 S+ 0 0 1 -2,-0.6 159,-0.5 1,-0.3 94,-0.2 0.469 86.2 66.6 -74.4 2.5 8.0 1.6 8.4 37 37 A G T 3 S+ 0 0 13 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.265 104.8 37.7-101.6 8.5 5.9 4.6 9.4 38 38 A S < - 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0 0 56 61,-2.5 3,-2.3 -2,-0.3 4,-0.3 -0.153 37.9-130.8 -39.8 121.0 -10.5 -5.2 26.8 50 50 A A G > S+ 0 0 85 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.864 103.7 56.1 -59.2 -38.3 -12.6 -8.3 25.9 51 51 A S G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.634 103.3 56.9 -69.3 -9.9 -15.1 -6.3 23.9 52 52 A E G < S+ 0 0 50 -3,-2.3 2,-0.5 66,-0.0 -1,-0.3 0.332 90.1 84.0-103.1 4.1 -12.4 -4.9 21.7 53 53 A V < + 0 0 43 -3,-1.8 2,-0.1 -4,-0.3 64,-0.1 -0.955 47.6 164.4-106.3 127.2 -11.1 -8.3 20.6 54 54 A D S S- 0 0 110 -2,-0.5 -3,-0.0 63,-0.2 -4,-0.0 -0.604 74.3 -32.1-146.1 75.2 -12.9 -9.9 17.7 55 55 A G S S+ 0 0 63 1,-0.3 -2,-0.1 -2,-0.1 63,-0.0 0.262 94.0 131.9 104.4 -12.3 -11.1 -12.8 16.1 56 56 A Q - 0 0 14 61,-0.1 2,-0.4 1,-0.1 -1,-0.3 -0.315 61.1-114.3 -71.4 154.2 -7.4 -11.7 16.6 57 57 A T - 0 0 68 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.760 38.7-145.6 -80.5 133.6 -4.8 -14.0 17.9 58 58 A I - 0 0 59 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.791 9.2-128.4-107.8 149.0 -3.6 -12.7 21.3 59 59 A Y B -o 45 0D 0 -15,-2.4 -13,-2.1 -2,-0.3 -12,-0.3 -0.821 19.0-163.8 -86.0 129.6 -0.3 -12.7 23.1 60 60 A T > - 0 0 40 -2,-0.5 3,-1.8 -15,-0.2 4,-0.2 -0.902 4.7-171.5-117.1 97.0 -0.5 -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 0.821 82.1 65.5 -61.2 -30.0 2.6 -13.1 28.6 62 62 A S G 3 S+ 0 0 117 1,-0.3 -2,-0.0 3,-0.0 5,-0.0 0.710 99.9 53.8 -67.9 -15.9 1.7 -15.3 31.6 63 63 A K G < S+ 0 0 59 -3,-1.8 2,-0.6 -37,-0.0 -1,-0.3 0.432 93.1 85.2 -96.0 1.0 2.2 -18.3 29.3 64 64 A S X - 0 0 9 -3,-1.9 3,-1.0 -4,-0.2 -40,-0.1 -0.907 62.8-158.6-105.4 121.0 5.7 -17.2 28.2 65 65 A T T 3 S+ 0 0 121 -40,-2.7 -1,-0.1 -2,-0.6 -3,-0.0 0.621 95.0 49.8 -72.7 -10.5 8.6 -18.2 30.4 66 66 A T T 3 S+ 0 0 56 -41,-0.3 -1,-0.2 -40,-0.1 2,-0.2 0.360 84.9 111.3-108.4 -3.1 10.8 -15.4 29.0 67 67 A A < - 0 0 27 -3,-1.0 2,-0.4 -6,-0.3 25,-0.2 -0.539 42.2-178.7 -73.4 140.0 8.2 -12.6 29.4 68 68 A K E -L 91 0C 48 23,-2.0 23,-2.7 -2,-0.2 2,-0.2 -0.990 29.6-119.1-138.7 127.6 9.0 -9.9 32.0 69 69 A L E -L 90 0C 102 -2,-0.4 2,-1.1 21,-0.2 21,-0.3 -0.478 22.5-133.1 -61.2 134.4 6.8 -7.0 32.9 70 70 A L E > - 0 0 48 19,-3.1 3,-2.1 -2,-0.2 19,-0.4 -0.806 35.9-123.6 -91.7 99.3 8.6 -3.7 32.2 71 71 A S E 3 S- 0 0 110 -2,-1.1 3,-0.1 1,-0.3 19,-0.0 -0.170 80.6 -2.6 -57.3 124.3 7.8 -2.1 35.4 72 72 A G E 3 S+ 0 0 62 1,-0.3 2,-0.3 17,-0.1 -1,-0.3 0.325 95.4 134.9 85.1 -7.0 6.0 1.2 35.2 73 73 A A E < + 0 0 8 -3,-2.1 16,-0.7 16,-0.2 2,-0.3 -0.567 24.6 169.7 -85.6 137.0 6.1 1.4 31.4 74 74 A T E -LM 88 137C 76 63,-2.7 63,-2.8 -2,-0.3 2,-0.3 -0.891 12.3-160.1-134.1 166.4 3.0 2.4 29.4 75 75 A W E +L 87 0C 6 12,-2.0 12,-2.1 -2,-0.3 2,-0.3 -0.982 9.6 178.8-147.2 156.5 2.5 3.3 25.8 76 76 A S E -L 86 0C 80 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.863 9.6-179.4-162.5 123.5 -0.2 5.1 23.7 77 77 A I E -L 85 0C 14 8,-2.7 8,-1.9 -2,-0.3 2,-0.4 -0.947 13.6-167.2-133.2 150.8 -0.2 5.7 20.0 78 78 A S E -L 84 0C 97 -2,-0.3 6,-0.2 6,-0.2 2,-0.2 -0.992 18.1-146.3-137.3 129.1 -2.4 7.4 17.4 79 79 A Y > - 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