==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-JAN-11 3Q6Y . COMPND 2 MOLECULE: ENDOTHIAPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CRYPHONECTRIA PARASITICA; . AUTHOR H.KOESTER,A.HEINE,G.KLEBE . 305 4 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12409.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 208 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 95 31.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.7 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 0.7 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 . 41 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 1 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 2 1 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 4 4 1 1 0 0 0 0 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 59 0, 0.0 130,-2.2 0, 0.0 131,-0.3 0.000 360.0 360.0 360.0 161.0 22.8 -13.3 10.9 2 2 A T - 0 0 60 128,-0.2 2,-0.3 82,-0.1 148,-0.2 -0.932 360.0-155.9-142.0 168.1 19.9 -12.8 8.5 3 3 A G E -A 149 0A 2 146,-2.0 146,-2.8 -2,-0.3 2,-0.3 -0.979 4.5-171.2-142.3 155.4 16.2 -13.3 8.5 4 4 A S E +A 148 0A 62 79,-1.9 2,-0.4 -2,-0.3 144,-0.2 -0.927 10.5 173.4-149.5 121.6 13.6 -13.9 5.7 5 5 A A E -A 147 0A 8 142,-2.6 142,-2.9 -2,-0.3 2,-0.3 -0.984 29.4-122.3-134.0 142.8 9.8 -13.9 6.2 6 6 A T E -A 146 0A 79 -2,-0.4 2,-0.4 140,-0.2 140,-0.3 -0.645 22.2-154.4 -82.3 136.3 6.9 -14.0 3.8 7 7 A T E -A 145 0A 0 138,-2.2 138,-2.9 -2,-0.3 133,-0.2 -0.945 10.9-163.4-114.0 136.6 4.4 -11.2 4.0 8 8 A T E -F 18 0B 61 10,-2.5 10,-2.8 -2,-0.4 131,-0.0 -0.953 23.4-111.1-127.2 133.6 0.8 -11.8 2.8 9 9 A P E -F 17 0B 20 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.344 20.7-140.2 -59.0 142.2 -2.0 -9.4 1.9 10 10 A I S S+ 0 0 44 6,-2.5 2,-0.3 1,-0.0 7,-0.1 0.661 78.5 2.6 -78.5 -16.5 -4.9 -9.5 4.4 11 11 A D S > S- 0 0 61 5,-0.4 3,-1.4 0, 0.0 5,-0.1 -0.898 89.6 -80.3-157.5-177.9 -7.5 -9.3 1.7 12 12 A S T 3 S+ 0 0 101 -2,-0.3 -2,-0.0 1,-0.3 0, 0.0 0.542 122.3 53.9 -74.4 -5.7 -8.2 -9.2 -2.0 13 13 A L T 3 S- 0 0 54 3,-0.1 -1,-0.3 245,-0.1 246,-0.0 0.396 107.3-118.2-104.8 0.1 -7.4 -5.4 -2.2 14 14 A D < + 0 0 0 -3,-1.4 -2,-0.1 2,-0.1 3,-0.1 0.907 53.5 162.3 58.2 42.8 -3.9 -5.5 -0.6 15 15 A D - 0 0 55 1,-0.2 2,-0.3 270,-0.0 270,-0.1 0.806 68.0 -20.8 -65.1 -27.0 -5.3 -3.3 2.2 16 16 A A - 0 0 10 -5,-0.1 -6,-2.5 185,-0.1 -5,-0.4 -0.946 66.9-120.4-166.5 170.6 -2.4 -4.3 4.4 17 17 A Y E -F 9 0B 4 -2,-0.3 17,-0.4 -8,-0.3 2,-0.4 -0.965 17.7-154.2-125.7 139.1 0.2 -7.1 4.7 18 18 A I E -F 8 0B 26 -10,-2.8 -10,-2.5 -2,-0.4 15,-0.2 -0.924 6.3-169.5-116.7 143.4 0.8 -9.5 7.6 19 19 A T E -G 32 0C 0 13,-2.4 13,-2.6 -2,-0.4 2,-0.2 -0.991 27.5-116.0-131.2 130.2 4.0 -11.3 8.5 20 20 A P E -G 31 0C 49 0, 0.0 63,-0.4 0, 0.0 2,-0.4 -0.496 33.9-175.0 -72.8 137.9 4.3 -14.0 11.1 21 21 A V E -G 30 0C 0 9,-2.5 9,-2.7 -2,-0.2 2,-0.5 -0.997 19.3-136.4-135.0 132.9 6.5 -13.2 14.1 22 22 A Q E -GH 29 81C 57 59,-2.6 59,-2.7 -2,-0.4 2,-0.4 -0.801 24.2-177.5 -92.9 127.1 7.5 -15.4 16.9 23 23 A I E > -GH 28 80C 0 5,-2.6 5,-1.9 -2,-0.5 57,-0.2 -0.987 42.4 -9.1-127.2 128.4 7.3 -13.9 20.4 24 24 A G T 5S- 0 0 9 55,-2.8 4,-0.1 -2,-0.4 34,-0.1 -0.121 88.7 -42.5 87.8-179.7 8.3 -15.6 23.7 25 25 A T T 5S+ 0 0 54 2,-0.2 34,-2.9 1,-0.1 35,-0.3 -0.979 130.1 28.1-139.2 116.9 9.3 -19.1 24.8 26 26 A P T 5S- 0 0 95 0, 0.0 -1,-0.1 0, 0.0 34,-0.1 0.649 121.8 -98.6 -63.1 163.4 7.8 -21.3 23.8 27 27 A A T 5 - 0 0 63 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.222 31.8-161.9 -59.4 136.7 7.0 -19.3 20.6 28 28 A Q E < -G 23 0C 33 -5,-1.9 -5,-2.6 -4,-0.1 2,-0.6 -0.992 17.5-145.0-111.4 120.3 3.7 -17.5 20.3 29 29 A T E +G 22 0C 66 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.794 21.8 177.3 -95.9 121.4 3.2 -16.7 16.6 30 30 A L E -G 21 0C 0 -9,-2.7 -9,-2.5 -2,-0.6 2,-0.8 -0.930 30.0-127.3-119.4 145.1 1.4 -13.5 15.8 31 31 A N E -G 20 0C 58 -2,-0.4 70,-2.8 -11,-0.2 71,-0.6 -0.818 37.0-170.7 -96.2 106.6 0.7 -12.0 12.4 32 32 A L E -Gi 19 102C 0 -13,-2.6 -13,-2.4 -2,-0.8 2,-0.8 -0.701 27.2-126.0-105.8 149.8 2.0 -8.4 12.5 33 33 A D E - i 0 103C 16 69,-2.7 71,-2.1 -2,-0.3 2,-0.5 -0.832 28.0-139.5 -90.2 107.5 1.8 -5.5 10.1 34 34 A F E - i 0 104C 0 -2,-0.8 2,-0.6 -17,-0.4 71,-0.2 -0.603 24.1-170.0 -72.6 121.1 5.3 -4.4 9.4 35 35 A D E > - i 0 105C 21 69,-2.6 71,-2.7 -2,-0.5 3,-1.5 -0.893 24.7-175.4-126.7 100.4 5.2 -0.6 9.4 36 36 A T T 3 S+ 0 0 1 -2,-0.6 137,-0.5 1,-0.3 72,-0.2 0.474 85.9 65.2 -75.2 2.8 8.2 1.5 8.2 37 37 A G T 3 S+ 0 0 11 70,-0.1 2,-0.3 135,-0.1 -1,-0.3 0.325 104.1 40.6-103.8 5.0 6.2 4.6 9.3 38 38 A S < - 0 0 32 -3,-1.5 69,-2.6 66,-0.1 68,-0.7 -0.917 63.6-144.5-145.8 175.2 6.2 3.9 13.0 39 39 A S + 0 0 2 72,-0.3 2,-0.4 -2,-0.3 73,-0.1 0.088 61.1 96.1-137.0 24.8 8.6 2.5 15.6 40 40 A D - 0 0 10 72,-0.1 65,-1.4 -5,-0.1 2,-0.8 -0.907 56.1-146.8-117.3 144.0 6.7 0.5 18.2 41 41 A L E +J 104 0C 5 -2,-0.4 52,-3.1 50,-0.3 2,-0.4 -0.924 36.1 168.7-103.3 103.5 6.2 -3.3 18.3 42 42 A W E -Jk 103 93C 53 61,-1.5 61,-2.5 -2,-0.8 2,-0.3 -0.953 11.1-179.5-125.7 146.4 2.7 -3.6 19.8 43 43 A V E -Jk 102 94C 0 50,-2.6 52,-2.8 -2,-0.4 2,-0.3 -0.955 36.4-103.3-138.9 148.5 0.5 -6.6 20.1 44 44 A F - 0 0 48 57,-2.0 9,-2.6 -2,-0.3 2,-0.2 -0.591 53.8-175.7 -68.0 136.6 -2.9 -7.5 21.4 45 45 A S B o 53 0D 14 50,-0.4 9,-0.2 7,-0.3 -1,-0.0 -0.744 360.0 360.0-133.6 177.8 -2.3 -9.3 24.7 46 46 A S 0 0 102 7,-1.8 8,-0.1 -2,-0.2 50,-0.1 0.555 360.0 360.0 -64.5 360.0 -4.0 -11.2 27.6 47 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 48 54 A D 0 0 123 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 42.4 -12.7 -10.1 18.0 49 55 A G + 0 0 64 1,-0.4 52,-0.1 50,-0.0 0, 0.0 0.060 360.0 130.1 125.3 -24.5 -10.7 -12.7 16.3 50 56 A Q - 0 0 57 50,-0.1 -1,-0.4 1,-0.1 2,-0.3 -0.249 59.3-118.9 -65.8 147.0 -7.1 -11.6 16.9 51 57 A T - 0 0 71 47,-0.2 -7,-0.3 -20,-0.1 2,-0.3 -0.690 36.4-142.6 -80.1 138.8 -4.4 -14.0 18.3 52 58 A I - 0 0 79 -2,-0.3 2,-0.5 -9,-0.1 -7,-0.3 -0.768 8.2-126.7-112.0 150.9 -3.1 -12.6 21.6 53 59 A Y B -o 45 0D 0 -9,-2.6 -7,-1.8 -2,-0.3 -29,-0.1 -0.819 20.7-165.6 -88.9 128.8 0.3 -12.5 23.3 54 60 A T > - 0 0 16 -2,-0.5 3,-1.8 -9,-0.2 4,-0.2 -0.879 6.9-174.4-118.0 95.3 0.3 -14.0 26.8 55 61 A P G > S+ 0 0 11 0, 0.0 3,-1.9 0, 0.0 6,-0.3 0.817 80.7 67.2 -64.2 -26.8 3.5 -13.0 28.6 56 62 A S G 3 S+ 0 0 110 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.691 99.7 52.5 -65.5 -16.3 2.6 -15.1 31.6 57 63 A K G < S+ 0 0 147 -3,-1.8 2,-0.6 -31,-0.0 -1,-0.3 0.390 93.4 88.1 -97.0 1.6 3.1 -18.1 29.4 58 64 A S X - 0 0 10 -3,-1.9 3,-1.0 -4,-0.2 -34,-0.1 -0.899 60.9-159.0-106.5 121.9 6.5 -17.1 28.2 59 65 A T T 3 S+ 0 0 120 -34,-2.9 -1,-0.1 -2,-0.6 -3,-0.0 0.660 96.1 48.9 -70.6 -13.8 9.5 -18.1 30.3 60 66 A T T 3 S+ 0 0 56 -35,-0.3 -1,-0.2 -34,-0.1 2,-0.2 0.426 85.5 111.6-106.2 -2.2 11.6 -15.3 28.7 61 67 A A < + 0 0 28 -3,-1.0 2,-0.4 -6,-0.3 17,-0.2 -0.516 40.6 179.5 -74.4 138.6 9.0 -12.5 29.3 62 68 A K E -L 77 0C 49 15,-2.1 15,-2.6 -2,-0.2 2,-0.2 -0.996 31.1-117.5-137.6 133.2 9.9 -9.7 31.8 63 69 A L E -L 76 0C 96 -2,-0.4 2,-1.3 13,-0.2 13,-0.3 -0.503 20.7-135.4 -63.4 133.4 7.7 -6.7 32.7 64 70 A L E > - 0 0 46 11,-2.9 3,-2.0 -2,-0.2 11,-0.4 -0.789 38.6-126.6 -88.1 92.4 9.5 -3.5 31.7 65 71 A S E 3 S- 0 0 109 -2,-1.3 3,-0.1 1,-0.3 11,-0.0 -0.156 76.9 -3.3 -59.8 123.8 8.6 -2.0 35.0 66 72 A G E 3 S+ 0 0 61 1,-0.3 2,-0.3 9,-0.1 -1,-0.3 0.269 96.5 129.8 87.2 -10.6 6.9 1.4 34.9 67 73 A A E < + 0 0 5 -3,-2.0 8,-0.6 8,-0.2 2,-0.3 -0.569 29.8 173.1 -81.7 135.7 7.1 1.7 31.1 68 74 A T E -LM 74 115C 62 47,-2.7 47,-2.8 -2,-0.3 2,-0.3 -0.946 17.2-147.1-134.9 161.3 4.0 2.5 29.1 69 75 A W E L 73 0C 34 4,-1.7 4,-1.1 -2,-0.3 45,-0.1 -0.825 360.0 360.0-122.6 166.6 3.3 3.4 25.5 70 76 A S 0 0 112 -2,-0.3 -2,-0.0 2,-0.2 0, 0.0 -0.922 360.0 360.0-157.5 360.0 0.7 5.7 23.9 71 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 72 86 A S 0 0 122 0, 0.0 2,-0.3 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 140.4 -1.9 3.5 26.7 73 87 A G E -L 69 0C 17 -4,-1.1 -4,-1.7 1,-0.1 22,-0.1 -0.876 360.0 -82.3-149.5 178.6 -0.6 0.1 27.9 74 88 A D E -L 68 0C 87 -2,-0.3 20,-2.2 20,-0.2 2,-0.4 -0.237 34.6-134.4 -82.7 173.6 2.2 -1.8 29.6 75 89 A V E - N 0 93C 0 -8,-0.6 -11,-2.9 -11,-0.4 2,-0.3 -0.996 17.6-176.6-136.0 136.5 5.5 -3.0 28.1 76 90 A Y E -LN 63 92C 52 16,-2.7 16,-3.0 -2,-0.4 2,-0.4 -0.779 20.2-134.6-117.4 163.2 7.4 -6.3 28.3 77 91 A T E +LN 62 91C 31 -15,-2.6 -15,-2.1 -2,-0.3 2,-0.3 -0.962 39.2 147.7-112.9 146.3 10.7 -7.5 27.0 78 92 A D E - N 0 90C 2 12,-1.9 12,-1.9 -2,-0.4 2,-0.4 -0.964 51.8 -76.5-161.7 172.7 10.9 -10.8 25.4 79 93 A T E - 0 0 29 -2,-0.3 -55,-2.8 9,-0.2 2,-0.4 -0.695 46.8-171.5 -82.2 129.0 12.6 -12.9 22.7 80 94 A V E -HN 23 87C 0 7,-2.7 7,-2.9 -2,-0.4 2,-0.4 -0.987 5.0-171.5-128.4 130.8 11.3 -12.0 19.2 81 95 A S E -HN 22 86C 22 -59,-2.7 -59,-2.6 -2,-0.4 2,-0.5 -0.977 6.5-171.9-126.0 136.6 12.1 -13.8 16.0 82 96 A V E > S- N 0 85C 0 3,-2.4 3,-2.2 -2,-0.4 -61,-0.1 -0.979 76.4 -25.7-126.2 115.4 11.3 -12.9 12.4 83 97 A G T 3 S- 0 0 28 -2,-0.5 -79,-1.9 -63,-0.4 66,-0.1 0.832 130.1 -42.7 56.7 36.2 12.0 -15.3 9.6 84 98 A G T 3 S+ 0 0 67 1,-0.2 2,-0.6 -81,-0.2 -1,-0.3 0.288 112.5 117.4 93.8 -10.7 14.8 -17.1 11.6 85 99 A L E < - 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