==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-APR-08 2VS2 . COMPND 2 MOLECULE: ENDOTHIAPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CRYPHONECTRIA PARASITICA; . AUTHOR L.COATES,H.-F.TUAN,S.TOMANICEK,A.KOVALEVSKY,M.MUSTYAKIMOV,P. . 329 3 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13201.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 72.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 105 31.9 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 . 47 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 5.8 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 2 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 3 5 3 3 2 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 66 0, 0.0 151,-1.7 0, 0.0 152,-0.3 0.000 360.0 360.0 360.0 166.7 28.0 -67.0 -2.7 2 2 A T - 0 0 56 149,-0.2 2,-0.3 95,-0.1 169,-0.2 -0.912 360.0-150.3-144.4 169.5 25.9 -69.5 -0.8 3 3 A G E -A 170 0A 3 167,-2.0 167,-2.8 -2,-0.3 2,-0.3 -0.992 6.6-172.2-145.3 149.0 25.2 -70.5 2.8 4 4 A S E +A 169 0A 64 92,-1.8 2,-0.4 -2,-0.3 165,-0.2 -0.953 10.8 173.7-146.3 121.7 24.2 -73.7 4.5 5 5 A A E -A 168 0A 8 163,-2.2 163,-2.6 -2,-0.3 2,-0.4 -0.979 29.5-122.7-132.1 145.8 23.3 -74.1 8.1 6 6 A T E -A 167 0A 82 -2,-0.4 2,-0.4 161,-0.2 161,-0.3 -0.692 24.0-158.1 -85.3 132.6 21.9 -76.9 10.3 7 7 A T E -A 166 0A 0 159,-1.7 159,-2.7 -2,-0.4 12,-0.2 -0.920 8.6-163.8-114.0 134.7 18.6 -76.3 12.0 8 8 A T E -F 18 0B 65 10,-2.6 10,-2.7 -2,-0.4 152,-0.0 -0.950 24.1-110.0-123.1 140.8 17.6 -78.3 15.1 9 9 A P E -F 17 0B 23 0, 0.0 8,-0.3 0, 0.0 153,-0.0 -0.374 22.3-139.6 -64.0 141.7 14.3 -78.8 16.9 10 10 A I S S+ 0 0 27 6,-2.5 2,-0.3 -2,-0.0 7,-0.1 0.674 78.7 4.2 -76.3 -18.3 14.3 -77.1 20.3 11 11 A D S > S- 0 0 58 5,-0.4 3,-1.1 109,-0.0 5,-0.1 -0.873 88.4 -83.9-152.6-177.3 12.5 -80.0 22.0 12 12 A S T 3 S+ 0 0 97 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 0.562 121.1 57.4 -73.8 -8.8 11.2 -83.6 21.5 13 13 A L T 3 S- 0 0 51 3,-0.0 -1,-0.2 267,-0.0 -3,-0.0 0.405 106.2-120.7 -99.7 -2.5 7.9 -82.3 20.0 14 14 A D < + 0 0 0 -3,-1.1 -2,-0.1 2,-0.1 3,-0.1 0.904 54.5 159.4 62.4 40.0 9.5 -80.2 17.2 15 15 A D - 0 0 18 1,-0.2 2,-0.3 291,-0.0 291,-0.1 0.851 67.2 -18.6 -62.3 -34.5 7.8 -77.1 18.6 16 16 A A - 0 0 2 -5,-0.1 -6,-2.5 206,-0.0 -5,-0.4 -0.960 65.6-123.0-163.5 166.7 10.3 -74.9 16.8 17 17 A Y E -F 9 0B 4 -2,-0.3 17,-0.5 -8,-0.3 2,-0.3 -0.967 17.8-155.8-124.3 140.3 13.6 -75.1 15.1 18 18 A I E -F 8 0B 27 -10,-2.7 -10,-2.6 -2,-0.4 15,-0.2 -0.874 4.6-166.8-116.8 149.5 16.8 -73.0 15.9 19 19 A T E -G 32 0C 0 13,-2.3 13,-2.3 -2,-0.3 2,-0.2 -0.997 28.4-110.6-133.2 135.7 19.7 -72.2 13.6 20 20 A P E -G 31 0C 49 0, 0.0 2,-0.4 0, 0.0 76,-0.4 -0.450 35.2-173.1 -69.4 136.4 23.1 -70.7 14.6 21 21 A V E -G 30 0C 0 9,-2.6 9,-2.5 -2,-0.2 2,-0.6 -0.997 16.2-143.7-132.9 130.1 23.7 -67.2 13.5 22 22 A Q E -GH 29 94C 53 72,-2.5 72,-3.0 -2,-0.4 2,-0.4 -0.821 21.9-176.4 -95.8 122.4 26.9 -65.2 13.8 23 23 A I E > -GH 28 93C 0 5,-2.5 5,-2.0 -2,-0.6 70,-0.2 -0.969 41.7 -9.1-122.9 134.6 26.5 -61.5 14.6 24 24 A G T 5S- 0 0 7 68,-2.9 39,-0.1 -2,-0.4 4,-0.1 -0.131 90.3 -39.9 80.9-178.7 29.1 -58.8 14.9 25 25 A T T 5S+ 0 0 54 2,-0.1 39,-2.5 1,-0.1 40,-0.3 -0.973 131.1 26.4-136.6 119.4 32.9 -58.9 15.0 26 26 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 0.644 120.7-100.3 -67.9 162.9 34.3 -61.0 16.5 27 27 A A T 5 - 0 0 64 -2,-0.2 2,-0.6 -5,-0.1 -3,-0.2 -0.282 30.3-159.5 -59.7 136.5 31.3 -63.2 15.9 28 28 A Q E < -G 23 0C 34 -5,-2.0 -5,-2.5 -4,-0.1 2,-0.5 -0.970 18.9-141.4-114.3 116.9 28.7 -63.7 18.7 29 29 A T E +G 22 0C 69 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.744 25.5 172.5 -89.8 124.6 26.8 -66.9 18.1 30 30 A L E -G 21 0C 1 -9,-2.5 -9,-2.6 -2,-0.5 2,-0.8 -0.944 32.2-126.2-127.6 148.1 23.1 -66.9 18.9 31 31 A N E -G 20 0C 57 -2,-0.3 91,-2.6 -11,-0.2 92,-0.5 -0.849 36.8-172.9 -97.1 108.8 20.4 -69.5 18.1 32 32 A L E -Gi 19 123C 0 -13,-2.3 -13,-2.3 -2,-0.8 2,-0.7 -0.751 28.2-122.0-107.0 156.1 17.6 -67.9 16.2 33 33 A D E - i 0 124C 10 90,-2.3 92,-2.3 -2,-0.3 2,-0.6 -0.834 26.7-139.9 -94.3 110.2 14.1 -69.1 15.1 34 34 A F E - i 0 125C 1 -2,-0.7 2,-0.6 -17,-0.5 92,-0.2 -0.628 26.6-171.8 -74.6 112.1 14.0 -68.7 11.3 35 35 A D E > - i 0 126C 12 90,-2.6 92,-2.7 -2,-0.6 3,-1.2 -0.906 27.0-175.8-118.5 107.6 10.4 -67.4 10.7 36 36 A T T 3 S+ 0 0 1 -2,-0.6 158,-0.5 1,-0.2 93,-0.2 0.426 84.8 67.5 -78.4 5.6 8.9 -67.1 7.2 37 37 A G T 3 S+ 0 0 13 91,-0.1 2,-0.3 156,-0.1 -1,-0.2 0.348 104.2 36.5-103.9 4.3 5.8 -65.5 8.9 38 38 A S < - 0 0 8 -3,-1.2 90,-2.6 87,-0.1 89,-0.8 -0.915 62.9-143.2-149.1 168.6 7.6 -62.3 10.0 39 39 A S + 0 0 2 93,-0.3 2,-0.4 -2,-0.3 94,-0.1 0.092 61.4 100.2-130.7 28.4 10.2 -59.9 8.8 40 40 A D - 0 0 0 93,-0.1 2,-0.8 -5,-0.1 86,-0.5 -0.934 52.1-153.3-116.3 140.4 12.2 -58.7 11.8 41 41 A L E +J 125 0C 5 -2,-0.4 65,-3.0 63,-0.3 2,-0.3 -0.916 35.6 162.1-107.7 103.5 15.6 -59.9 12.9 42 42 A W E -Jk 124 106C 0 82,-1.4 82,-2.1 -2,-0.8 2,-0.3 -0.949 15.7-170.5-128.2 147.2 15.6 -59.2 16.7 43 43 A V E -Jk 123 107C 0 63,-2.5 65,-2.1 -2,-0.3 80,-0.2 -0.951 32.6-102.3-135.4 159.6 17.7 -60.6 19.5 44 44 A F + 0 0 0 78,-2.3 14,-2.2 12,-0.3 2,-0.3 -0.502 57.4 175.0 -71.9 142.2 18.0 -60.7 23.3 45 45 A S B > -o 58 0D 2 63,-0.4 3,-1.5 12,-0.3 14,-0.2 -0.877 51.5 -89.2-144.6-179.7 20.8 -58.2 24.2 46 46 A S T 3 S+ 0 0 60 12,-1.9 13,-0.1 -2,-0.3 4,-0.1 0.674 123.6 60.3 -67.0 -16.4 22.8 -56.4 26.8 47 47 A E T 3 S+ 0 0 47 11,-0.3 -1,-0.3 61,-0.1 2,-0.3 0.544 79.1 110.1 -87.2 -12.1 20.0 -53.8 26.6 48 48 A T S < S- 0 0 10 -3,-1.5 62,-0.2 1,-0.1 61,-0.2 -0.508 87.1 -93.7 -72.5 132.6 17.2 -56.2 27.6 49 49 A T > - 0 0 59 60,-2.5 3,-1.9 -2,-0.3 4,-0.3 -0.151 37.0-131.3 -43.5 121.3 15.6 -55.6 31.0 50 50 A A G > S+ 0 0 87 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.839 102.9 56.1 -49.2 -44.9 17.6 -57.9 33.3 51 51 A S G 3 S+ 0 0 106 1,-0.3 -1,-0.3 0, 0.0 -2,-0.1 0.622 105.5 54.6 -66.7 -13.5 14.6 -59.5 35.0 52 52 A E G < 0 0 55 -3,-1.9 -1,-0.3 -4,-0.0 -2,-0.2 0.396 360.0 360.0-101.4 2.1 13.3 -60.5 31.6 53 53 A V < 0 0 66 -3,-1.5 63,-0.1 -4,-0.3 66,-0.1 -0.876 360.0 360.0-105.4 360.0 16.4 -62.4 30.5 54 ! 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 55 56 A Q 0 0 55 0, 0.0 2,-0.4 0, 0.0 65,-0.1 0.000 360.0 360.0 360.0 156.4 19.3 -67.0 26.7 56 57 A T - 0 0 74 63,-0.2 -12,-0.3 -25,-0.1 2,-0.3 -0.766 360.0-148.5 -90.7 129.6 22.5 -66.0 25.0 57 58 A I - 0 0 61 -2,-0.4 2,-0.5 -14,-0.1 -12,-0.3 -0.739 10.2-127.2-107.0 155.4 22.6 -62.2 24.4 58 59 A Y B -o 45 0D 0 -14,-2.2 -12,-1.9 -2,-0.3 -11,-0.3 -0.822 17.8-161.9 -96.3 129.0 24.1 -59.9 21.8 59 60 A T > - 0 0 32 -2,-0.5 3,-1.6 -14,-0.2 4,-0.2 -0.907 4.1-169.2-115.2 99.8 26.3 -57.1 23.2 60 61 A P G > S+ 0 0 8 0, 0.0 3,-1.6 0, 0.0 6,-0.3 0.810 83.2 65.3 -59.5 -30.0 26.7 -54.4 20.6 61 62 A S G 3 S+ 0 0 104 1,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 0.679 99.2 53.1 -67.6 -16.1 29.5 -52.7 22.5 62 63 A K G < S+ 0 0 151 -3,-1.6 2,-0.6 1,-0.0 -1,-0.3 0.401 93.0 86.6 -96.6 0.2 31.7 -55.7 22.0 63 64 A S X - 0 0 8 -3,-1.6 3,-1.2 -4,-0.2 -39,-0.1 -0.903 61.4-161.0-106.9 115.2 31.2 -55.7 18.2 64 65 A T T 3 S+ 0 0 118 -39,-2.5 -1,-0.1 -2,-0.6 -3,-0.0 0.698 92.7 51.8 -65.2 -19.8 33.6 -53.4 16.3 65 66 A T T 3 S+ 0 0 53 -40,-0.3 -1,-0.2 -39,-0.1 2,-0.2 0.455 82.9 114.3 -97.1 -2.4 31.3 -53.4 13.3 66 67 A A < - 0 0 25 -3,-1.2 2,-0.4 -6,-0.3 25,-0.2 -0.479 41.1-176.5 -72.5 138.3 28.1 -52.4 15.2 67 68 A K E -L 90 0C 146 23,-2.2 23,-2.7 -2,-0.2 2,-0.3 -0.999 26.2-123.3-135.8 133.6 26.5 -49.0 14.5 68 69 A L E -L 89 0C 103 -2,-0.4 2,-1.2 21,-0.2 21,-0.2 -0.565 18.8-136.8 -75.2 134.1 23.5 -47.5 16.2 69 70 A L E > - 0 0 52 19,-2.8 3,-1.8 -2,-0.3 19,-0.4 -0.784 32.3-129.2 -93.8 92.9 20.8 -46.6 13.7 70 71 A S E 3 S+ 0 0 114 -2,-1.2 3,-0.1 1,-0.2 19,-0.0 -0.184 78.8 2.3 -51.1 128.3 19.9 -43.2 15.1 71 72 A G E 3 S+ 0 0 68 1,-0.2 2,-0.4 66,-0.0 -1,-0.2 0.409 95.6 131.1 79.8 -2.5 16.2 -42.5 15.8 72 73 A A E < + 0 0 10 -3,-1.8 16,-0.7 16,-0.2 2,-0.3 -0.711 26.7 167.9 -89.9 135.7 15.1 -46.0 14.8 73 74 A T E -LM 87 136C 83 63,-2.0 63,-2.8 -2,-0.4 2,-0.3 -0.882 12.6-161.3-135.7 167.2 12.7 -48.1 17.0 74 75 A W E -L 86 0C 7 12,-1.6 12,-1.8 -2,-0.3 2,-0.3 -0.985 9.4-179.7-149.2 157.8 10.7 -51.2 16.6 75 76 A S E +L 85 0C 84 59,-0.4 2,-0.3 -2,-0.3 10,-0.2 -0.901 11.5 177.8-160.7 125.8 7.8 -53.0 18.2 76 77 A I E -L 84 0C 18 8,-2.5 8,-1.7 -2,-0.3 2,-0.4 -0.966 13.6-167.0-135.8 154.2 6.2 -56.3 17.2 77 78 A S E -L 83 0C 93 -2,-0.3 6,-0.2 6,-0.2 2,-0.2 -0.992 16.6-146.4-138.6 139.9 3.5 -58.6 18.4 78 79 A Y > - 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