==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 30-NOV-10 3PRS . 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) . 13165.0 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 . 16 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 102 30.9 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 . 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 . 46 13.9 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 2 2 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 5 3 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 61 0, 0.0 152,-2.4 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 164.0 22.8 -13.2 11.1 2 2 A T - 0 0 58 150,-0.2 2,-0.3 96,-0.1 170,-0.2 -0.941 360.0-157.4-146.3 165.2 19.9 -12.8 8.7 3 3 A G E -A 171 0A 2 168,-2.0 168,-3.0 -2,-0.3 2,-0.3 -0.986 3.8-171.0-143.8 155.1 16.2 -13.3 8.7 4 4 A S E +A 170 0A 62 93,-2.0 2,-0.4 -2,-0.3 166,-0.2 -0.943 10.9 172.1-149.0 121.3 13.7 -13.9 5.8 5 5 A A E -A 169 0A 9 164,-2.7 164,-2.8 -2,-0.3 2,-0.3 -0.992 29.6-122.8-134.6 141.3 9.9 -13.9 6.2 6 6 A T E -A 168 0A 80 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.659 21.6-153.0 -79.7 139.1 7.0 -14.0 3.8 7 7 A T E -A 167 0A 0 160,-2.0 160,-2.8 -2,-0.3 12,-0.2 -0.927 10.7-158.8-115.9 136.9 4.4 -11.2 4.0 8 8 A T E -F 18 0B 61 10,-2.6 10,-2.6 -2,-0.4 153,-0.0 -0.950 21.1-113.4-125.7 129.9 0.9 -11.9 2.8 9 9 A P E -F 17 0B 24 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.365 20.3-142.0 -60.2 142.0 -1.9 -9.5 1.7 10 10 A I S S+ 0 0 35 6,-2.5 2,-0.3 -2,-0.0 7,-0.1 0.642 76.7 5.1 -80.4 -15.9 -4.8 -9.5 4.2 11 11 A D S > S- 0 0 59 5,-0.4 3,-1.5 0, 0.0 5,-0.1 -0.902 89.5 -82.3-158.3 178.9 -7.5 -9.2 1.5 12 12 A S T 3 S+ 0 0 102 -2,-0.3 -2,-0.0 1,-0.3 0, 0.0 0.557 121.6 54.6 -73.3 -6.0 -8.0 -9.2 -2.3 13 13 A L T 3 S- 0 0 55 267,-0.1 -1,-0.3 3,-0.0 -3,-0.0 0.368 108.0-117.6-103.6 0.9 -7.1 -5.5 -2.6 14 14 A D < + 0 0 1 -3,-1.5 -2,-0.1 2,-0.1 3,-0.1 0.904 54.4 161.9 60.9 43.3 -3.7 -5.7 -0.9 15 15 A D - 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0 0 62 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.280 30.8-160.1 -60.2 141.1 6.7 -19.3 20.8 28 28 A Q E < -G 23 0C 33 -5,-2.0 -5,-2.5 -4,-0.1 2,-0.6 -0.993 16.8-147.3-112.8 116.1 3.4 -17.4 20.4 29 29 A T E +G 22 0C 68 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.820 21.3 175.8 -94.4 118.8 3.0 -16.6 16.6 30 30 A L E -G 21 0C 0 -9,-2.4 -9,-2.6 -2,-0.6 2,-0.8 -0.900 31.2-125.0-116.3 148.3 1.1 -13.4 15.9 31 31 A N E -G 20 0C 58 -2,-0.3 92,-2.8 -11,-0.2 93,-0.5 -0.837 37.1-171.5 -97.1 108.4 0.6 -11.9 12.4 32 32 A L E -G 19 0C 0 -13,-2.5 -13,-2.4 -2,-0.8 2,-0.8 -0.703 27.2-124.7-105.4 150.8 1.9 -8.4 12.5 33 33 A D E -i 125 0C 18 91,-2.7 93,-2.1 -2,-0.3 2,-0.5 -0.836 27.9-140.5 -91.0 107.6 1.7 -5.5 10.1 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.5 -17,-0.4 93,-0.2 -0.602 23.2-169.4 -70.0 121.3 5.3 -4.4 9.4 35 35 A D E > -i 127 0C 10 91,-2.5 93,-2.9 -2,-0.5 3,-1.4 -0.888 27.0-176.0-127.7 106.8 5.3 -0.6 9.3 36 36 A T T 3 S+ 0 0 1 -2,-0.5 159,-0.5 1,-0.3 94,-0.2 0.507 87.5 65.8 -75.7 -3.0 8.2 1.4 8.1 37 37 A G T 3 S+ 0 0 14 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.188 105.0 36.0-103.9 12.0 6.1 4.5 9.1 38 38 A S < - 0 0 9 -3,-1.4 91,-2.6 88,-0.1 90,-0.8 -0.955 62.9-143.6-154.1 174.9 6.0 3.9 12.8 39 39 A S + 0 0 2 94,-0.3 2,-0.4 -2,-0.3 95,-0.1 0.109 61.1 100.2-136.2 23.3 8.3 2.6 15.6 40 40 A D - 0 0 0 94,-0.1 2,-0.8 -5,-0.1 87,-0.5 -0.942 52.4-153.2-112.5 135.4 6.2 0.7 18.1 41 41 A L + 0 0 6 -2,-0.4 66,-2.9 64,-0.3 2,-0.3 -0.932 35.6 163.7-100.0 106.3 5.9 -3.1 18.2 42 42 A W E -jK 107 125C 0 83,-1.5 83,-2.0 -2,-0.8 2,-0.3 -0.934 16.0-168.1-131.7 150.4 2.5 -3.6 19.8 43 43 A V E -jK 108 124C 0 64,-2.4 66,-2.5 -2,-0.3 81,-0.2 -0.971 32.1-105.1-136.8 149.1 0.2 -6.6 20.0 44 44 A F + 0 0 0 79,-2.6 15,-2.5 -2,-0.3 2,-0.3 -0.461 57.9 174.4 -60.3 143.9 -3.3 -7.6 20.9 45 45 A S B > -o 59 0D 2 64,-0.3 3,-1.6 13,-0.3 15,-0.2 -0.885 51.5 -88.2-152.3 169.4 -2.8 -9.4 24.3 46 46 A S T 3 S+ 0 0 58 13,-2.1 14,-0.1 -2,-0.3 4,-0.1 0.638 124.4 58.4 -62.2 -12.7 -4.5 -11.0 27.2 47 47 A E T 3 S+ 0 0 57 12,-0.3 -1,-0.3 62,-0.2 2,-0.3 0.484 78.4 114.3 -93.8 -11.0 -4.6 -7.5 28.7 48 48 A T S < S- 0 0 11 -3,-1.6 63,-0.2 1,-0.1 62,-0.2 -0.523 85.0 -96.2 -69.9 129.0 -6.7 -6.0 25.9 49 49 A T > - 0 0 61 61,-2.6 3,-2.3 -2,-0.3 4,-0.3 -0.135 37.1-129.3 -41.0 122.3 -10.2 -4.9 26.9 50 50 A A G > S+ 0 0 86 1,-0.3 3,-1.6 2,-0.2 -1,-0.1 0.844 104.2 56.6 -57.3 -38.8 -12.3 -7.9 26.0 51 51 A S G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.585 102.8 58.3 -68.6 -9.3 -14.9 -5.9 24.0 52 52 A E G < S+ 0 0 50 -3,-2.3 2,-0.5 -4,-0.0 -1,-0.3 0.346 89.8 83.5-102.7 3.0 -12.1 -4.6 21.8 53 53 A V < + 0 0 44 -3,-1.6 2,-0.1 -4,-0.3 64,-0.1 -0.938 47.1 166.0-109.1 125.0 -10.9 -8.0 20.7 54 54 A D S S- 0 0 109 -2,-0.5 -3,-0.0 63,-0.3 -4,-0.0 -0.600 74.1 -33.8-142.6 79.2 -12.7 -9.6 17.7 55 55 A G S S+ 0 0 62 1,-0.3 2,-0.1 -2,-0.1 65,-0.1 0.291 93.4 132.7 96.4 -10.2 -10.9 -12.6 16.2 56 56 A Q - 0 0 14 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.351 60.6-114.0 -69.5 154.5 -7.3 -11.5 16.7 57 57 A T - 0 0 69 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.726 38.5-144.9 -80.9 135.0 -4.6 -13.8 18.0 58 58 A I - 0 0 62 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.788 9.6-128.9-109.3 145.9 -3.4 -12.5 21.4 59 59 A Y B -o 45 0D 0 -15,-2.5 -13,-2.1 -2,-0.3 -12,-0.3 -0.840 18.7-163.8 -84.4 129.7 -0.1 -12.5 23.2 60 60 A T > - 0 0 39 -2,-0.5 3,-1.9 -15,-0.2 4,-0.3 -0.906 4.3-170.8-116.5 96.8 -0.3 -13.9 26.7 61 61 A P G > S+ 0 0 7 0, 0.0 3,-1.8 0, 0.0 6,-0.3 0.848 82.5 65.1 -60.7 -30.5 2.9 -12.8 28.6 62 62 A S G 3 S+ 0 0 116 1,-0.3 -2,-0.0 3,-0.0 0, 0.0 0.680 99.0 54.4 -66.4 -14.6 2.0 -15.0 31.6 63 63 A K G < S+ 0 0 59 -3,-1.9 2,-0.6 -37,-0.0 -1,-0.3 0.380 92.9 87.5 -95.6 -2.8 2.5 -18.1 29.3 64 64 A S X - 0 0 9 -3,-1.8 3,-0.9 -4,-0.3 -40,-0.1 -0.897 60.9-160.7-104.3 120.3 6.0 -17.0 28.3 65 65 A T T 3 S+ 0 0 118 -40,-2.8 -1,-0.1 -2,-0.6 -3,-0.0 0.649 95.0 48.4 -71.4 -15.0 8.9 -18.1 30.4 66 66 A T T 3 S+ 0 0 57 -41,-0.3 -1,-0.2 -40,-0.1 2,-0.2 0.434 85.2 111.4-102.9 -5.6 11.1 -15.3 28.9 67 67 A A < - 0 0 27 -3,-0.9 2,-0.4 -6,-0.3 25,-0.2 -0.499 42.5-178.7 -72.3 139.1 8.5 -12.5 29.3 68 68 A K E -L 91 0C 49 23,-2.1 23,-2.8 -2,-0.2 2,-0.1 -0.992 30.5-116.8-136.4 129.3 9.4 -9.8 31.9 69 69 A L E -L 90 0C 98 -2,-0.4 2,-1.2 21,-0.2 21,-0.3 -0.428 20.8-135.1 -59.0 133.8 7.3 -6.8 32.8 70 70 A L E > - 0 0 47 19,-3.0 3,-2.1 3,-0.1 19,-0.4 -0.814 38.1-126.0 -90.4 93.2 9.1 -3.6 31.9 71 71 A S E 3 S- 0 0 108 -2,-1.2 3,-0.1 1,-0.3 19,-0.0 -0.234 77.9 -2.1 -58.4 125.7 8.2 -2.0 35.2 72 72 A G E 3 S+ 0 0 60 1,-0.3 2,-0.3 17,-0.1 -1,-0.3 0.269 95.3 133.3 84.0 -5.2 6.5 1.4 35.0 73 73 A A E < + 0 0 8 -3,-2.1 16,-0.7 16,-0.2 2,-0.3 -0.548 26.9 172.2 -85.6 136.2 6.7 1.6 31.2 74 74 A T E -LM 88 137C 69 63,-2.7 63,-2.8 -2,-0.3 2,-0.3 -0.901 12.2-158.6-132.8 165.8 3.6 2.6 29.2 75 75 A W E +L 87 0C 6 12,-2.1 12,-2.0 -2,-0.3 2,-0.3 -0.979 9.9 178.9-144.7 157.6 2.9 3.5 25.6 76 76 A S E -L 86 0C 78 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.862 8.2-175.9-161.1 123.4 0.3 5.4 23.6 77 77 A I E -L 85 0C 17 8,-2.7 8,-1.7 -2,-0.3 2,-0.4 -0.953 11.7-166.2-131.4 144.7 0.1 6.0 19.9 78 78 A S E -L 84 0C 101 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.999 19.3-149.6-124.9 129.5 -2.1 7.9 17.6 79 79 A Y > - 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