==== 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 15-NOV-10 3PLL . 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) . 13064.0 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 . 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 . 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 . 17 5.2 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 1 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 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 59 0, 0.0 152,-2.8 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 162.3 22.6 -12.9 11.4 2 2 A T - 0 0 58 150,-0.2 2,-0.3 96,-0.1 170,-0.2 -0.957 360.0-158.0-144.8 162.6 19.7 -12.5 9.0 3 3 A G E -A 171 0A 2 168,-1.9 168,-2.7 -2,-0.3 2,-0.3 -0.975 4.4-172.4-137.8 154.7 15.9 -13.0 8.9 4 4 A S E +A 170 0A 63 93,-1.9 2,-0.4 -2,-0.3 166,-0.2 -0.888 10.7 172.4-150.9 119.1 13.4 -13.5 6.0 5 5 A A E -A 169 0A 8 164,-2.7 164,-3.1 -2,-0.3 2,-0.3 -0.984 30.0-120.6-132.9 140.7 9.7 -13.6 6.4 6 6 A T E -A 168 0A 76 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.594 22.5-153.5 -77.7 136.3 6.8 -13.6 4.0 7 7 A T E -A 167 0A 0 160,-2.1 160,-3.5 -2,-0.3 155,-0.2 -0.932 11.3-163.1-114.1 137.2 4.3 -10.8 4.1 8 8 A T E -F 18 0B 60 10,-2.5 10,-2.9 -2,-0.4 153,-0.0 -0.943 23.4-111.8-126.0 131.8 0.7 -11.4 2.9 9 9 A P E -F 17 0B 21 0, 0.0 8,-0.2 0, 0.0 3,-0.1 -0.382 20.5-141.2 -59.8 140.6 -2.1 -9.0 1.9 10 10 A I S S+ 0 0 32 6,-2.3 2,-0.3 1,-0.0 7,-0.1 0.693 78.2 3.3 -79.1 -19.8 -5.0 -9.1 4.4 11 11 A D S > S- 0 0 59 5,-0.4 3,-1.8 110,-0.0 5,-0.1 -0.891 89.5 -80.5-157.2-179.2 -7.6 -8.8 1.7 12 12 A S T 3 S+ 0 0 102 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.575 123.7 51.3 -69.5 -11.2 -8.2 -8.6 -2.1 13 13 A L T 3 S- 0 0 52 267,-0.1 -1,-0.3 3,-0.0 268,-0.0 0.351 106.9-119.9-105.6 3.1 -7.3 -5.0 -2.2 14 14 A D < + 0 0 1 -3,-1.8 -2,-0.1 2,-0.1 3,-0.1 0.923 51.0 163.4 54.2 47.7 -3.9 -5.1 -0.4 15 15 A D - 0 0 55 1,-0.2 2,-0.3 292,-0.0 292,-0.1 0.823 69.6 -20.1 -65.8 -25.2 -5.4 -2.8 2.3 16 16 A A - 0 0 11 -5,-0.1 -6,-2.3 207,-0.1 -5,-0.4 -0.961 67.8-117.9-168.9 170.4 -2.4 -3.9 4.4 17 17 A Y E -F 9 0B 3 -2,-0.3 2,-0.4 -8,-0.2 17,-0.4 -0.972 17.6-153.2-124.0 140.1 0.1 -6.7 4.8 18 18 A I E -F 8 0B 27 -10,-2.9 -10,-2.5 -2,-0.4 15,-0.2 -0.919 6.7-169.9-117.0 143.4 0.6 -9.1 7.7 19 19 A T E -G 32 0C 0 13,-2.8 13,-2.5 -2,-0.4 -12,-0.2 -0.992 28.2-115.3-128.3 129.6 3.8 -10.9 8.6 20 20 A P E -G 31 0C 47 0, 0.0 77,-0.4 0, 0.0 2,-0.4 -0.479 33.0-171.3 -72.7 139.4 4.0 -13.7 11.2 21 21 A V E -G 30 0C 0 9,-2.6 9,-2.7 -2,-0.1 2,-0.5 -0.995 17.4-138.6-132.6 130.3 6.0 -12.9 14.3 22 22 A Q E -GH 29 95C 57 73,-2.7 73,-2.7 -2,-0.4 2,-0.4 -0.826 25.0-177.8 -91.5 122.7 7.1 -15.3 17.1 23 23 A I E > -GH 28 94C 0 5,-2.6 5,-1.5 -2,-0.5 71,-0.2 -0.982 40.0 -10.2-124.9 126.4 6.8 -13.8 20.6 24 24 A G T 5S- 0 0 8 69,-3.1 4,-0.1 -2,-0.4 40,-0.1 -0.090 87.9 -40.7 89.3 175.1 7.7 -15.5 23.8 25 25 A T T 5S+ 0 0 52 2,-0.1 40,-2.6 1,-0.1 41,-0.3 -0.986 131.3 26.4-127.3 115.8 8.8 -18.9 25.1 26 26 A P T 5S- 0 0 94 0, 0.0 -1,-0.1 0, 0.0 40,-0.1 0.654 121.8 -98.0 -66.4 163.5 7.2 -21.2 23.9 27 27 A A T 5 - 0 0 63 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.230 32.4-163.1 -60.9 142.1 6.6 -19.2 20.7 28 28 A Q E < -G 23 0C 33 -5,-1.5 -5,-2.6 -4,-0.1 2,-0.6 -0.998 17.6-145.8-118.4 113.3 3.2 -17.4 20.3 29 29 A T E +G 22 0C 69 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.790 22.0 175.4 -93.3 121.6 2.8 -16.5 16.7 30 30 A L E -G 21 0C 0 -9,-2.7 -9,-2.6 -2,-0.6 2,-0.8 -0.937 31.3-125.0-122.6 149.1 1.0 -13.3 15.8 31 31 A N E -G 20 0C 58 -2,-0.4 92,-2.7 -11,-0.2 93,-0.5 -0.816 37.6-171.6 -95.4 109.8 0.3 -11.7 12.5 32 32 A L E -G 19 0C 0 -13,-2.5 -13,-2.8 -2,-0.8 2,-0.8 -0.713 27.5-124.2-109.4 154.7 1.7 -8.2 12.6 33 33 A D E -i 125 0C 17 91,-2.2 93,-1.8 -2,-0.3 2,-0.4 -0.871 27.5-140.1 -93.7 104.6 1.5 -5.2 10.3 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.5 -17,-0.4 93,-0.2 -0.598 23.9-169.8 -72.3 121.1 5.0 -4.1 9.6 35 35 A D E > -i 127 0C 9 91,-2.4 93,-2.7 -2,-0.4 3,-1.5 -0.916 25.8-177.5-126.2 100.2 4.9 -0.3 9.7 36 36 A T T 3 S+ 0 0 1 -2,-0.5 159,-0.5 1,-0.3 94,-0.2 0.402 86.1 66.1 -80.4 8.6 7.9 1.8 8.5 37 37 A G T 3 S+ 0 0 13 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.354 105.3 36.1-106.1 3.5 5.8 4.9 9.6 38 38 A S < - 0 0 10 -3,-1.5 91,-2.6 88,-0.1 90,-0.8 -0.917 63.4-142.4-149.6 174.4 5.8 4.2 13.3 39 39 A S + 0 0 2 94,-0.3 2,-0.4 -2,-0.3 102,-0.1 0.060 62.2 101.4-136.0 26.2 8.1 2.7 16.0 40 40 A D - 0 0 0 94,-0.1 87,-0.8 -5,-0.1 2,-0.7 -0.940 51.3-155.2-116.1 135.2 6.0 0.7 18.4 41 41 A L E +J 126 0C 6 -2,-0.4 66,-2.8 85,-0.3 2,-0.3 -0.950 33.6 164.3-102.5 105.3 5.6 -3.1 18.4 42 42 A W E -Jk 125 107C 0 83,-1.6 83,-1.9 -2,-0.7 2,-0.3 -0.939 15.0-167.9-126.9 153.6 2.2 -3.6 20.0 43 43 A V E -Jk 124 108C 0 64,-2.3 66,-2.6 -2,-0.3 81,-0.3 -0.970 31.2-106.3-136.4 147.4 -0.1 -6.6 20.2 44 44 A F + 0 0 0 79,-2.7 15,-2.4 -2,-0.3 2,-0.3 -0.439 57.4 170.5 -55.8 146.3 -3.5 -7.7 21.1 45 45 A S B > -o 59 0D 2 64,-0.3 3,-1.3 13,-0.3 15,-0.2 -0.896 53.2 -83.8-155.5 176.2 -3.1 -9.6 24.4 46 46 A S T 3 S+ 0 0 58 13,-2.0 14,-0.1 -2,-0.3 4,-0.1 0.575 124.6 58.5 -66.2 -11.7 -4.7 -11.3 27.4 47 47 A E T 3 S+ 0 0 50 12,-0.3 -1,-0.2 62,-0.2 2,-0.2 0.501 79.2 112.5 -95.0 -10.2 -4.9 -7.7 28.8 48 48 A T S < S- 0 0 10 -3,-1.3 63,-0.2 1,-0.1 62,-0.2 -0.473 86.8 -92.6 -70.0 134.3 -7.0 -6.3 26.0 49 49 A T > - 0 0 60 61,-2.3 3,-3.3 -2,-0.2 4,-0.4 -0.221 37.4-132.4 -44.9 116.6 -10.5 -5.3 26.9 50 50 A A G > S+ 0 0 91 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.829 104.2 55.0 -48.6 -43.6 -12.5 -8.4 26.1 51 51 A S G 3 S+ 0 0 102 1,-0.2 -1,-0.3 3,-0.0 -2,-0.1 0.568 103.9 57.9 -68.4 -7.5 -15.2 -6.5 24.2 52 52 A E G < S+ 0 0 51 -3,-3.3 2,-0.5 -4,-0.0 -1,-0.2 0.391 90.5 81.3-105.8 0.5 -12.5 -5.0 22.0 53 53 A V < + 0 0 40 -3,-1.3 2,-0.2 -4,-0.4 64,-0.1 -0.929 48.7 167.7-106.2 124.8 -11.1 -8.3 20.8 54 54 A D S S- 0 0 113 -2,-0.5 3,-0.1 63,-0.2 -3,-0.0 -0.597 73.9 -33.8-141.7 80.5 -12.9 -10.0 17.9 55 55 A G S S+ 0 0 61 1,-0.3 -2,-0.1 -2,-0.2 63,-0.0 0.225 93.9 131.8 94.9 -7.8 -11.0 -12.8 16.3 56 56 A Q - 0 0 14 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.359 62.3-112.5 -68.6 157.1 -7.5 -11.6 16.7 57 57 A T - 0 0 68 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.778 38.3-147.8 -82.1 134.4 -4.8 -13.8 18.0 58 58 A I - 0 0 61 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.786 10.1-127.6-111.1 149.7 -3.6 -12.5 21.4 59 59 A Y B -o 45 0D 0 -15,-2.4 -13,-2.0 -2,-0.3 -12,-0.3 -0.832 18.2-162.8 -89.1 127.6 -0.3 -12.6 23.2 60 60 A T > - 0 0 41 -2,-0.5 3,-2.0 -15,-0.2 4,-0.3 -0.883 4.2-171.6-113.6 93.1 -0.5 -14.0 26.8 61 61 A P G > S+ 0 0 7 0, 0.0 3,-1.5 0, 0.0 6,-0.3 0.799 81.5 66.4 -60.6 -27.1 2.6 -12.9 28.6 62 62 A S G 3 S+ 0 0 113 1,-0.3 -2,-0.0 -3,-0.1 -3,-0.0 0.737 98.6 54.1 -66.9 -16.3 1.8 -15.1 31.6 63 63 A K G < S+ 0 0 58 -3,-2.0 2,-0.6 1,-0.0 -1,-0.3 0.522 93.6 85.3 -93.9 -1.2 2.3 -18.2 29.4 64 64 A S X - 0 0 9 -3,-1.5 3,-0.8 -4,-0.3 -40,-0.1 -0.892 62.1-159.5-106.5 120.6 5.7 -17.1 28.3 65 65 A T T 3 S+ 0 0 118 -40,-2.6 -1,-0.1 -2,-0.6 -3,-0.0 0.584 94.4 50.6 -71.5 -9.8 8.7 -18.0 30.6 66 66 A T T 3 S+ 0 0 56 -41,-0.3 -1,-0.2 -40,-0.1 2,-0.2 0.464 83.8 109.9-108.9 -6.1 10.8 -15.2 29.0 67 67 A A < - 0 0 27 -3,-0.8 2,-0.4 -6,-0.3 25,-0.2 -0.506 43.4-176.7 -71.7 136.7 8.2 -12.4 29.4 68 68 A K E -L 91 0C 47 23,-2.0 23,-3.1 -2,-0.2 2,-0.2 -0.996 28.8-119.9-134.2 126.6 9.1 -9.7 32.0 69 69 A L E -L 90 0C 100 -2,-0.4 2,-1.1 21,-0.2 21,-0.3 -0.492 21.8-135.3 -62.7 131.7 6.8 -6.8 32.9 70 70 A L E > - 0 0 49 19,-2.9 3,-2.1 -2,-0.2 19,-0.4 -0.782 35.4-123.4 -89.5 97.4 8.7 -3.5 32.2 71 71 A S E 3 S- 0 0 109 -2,-1.1 3,-0.1 1,-0.3 19,-0.0 -0.146 79.9 -2.9 -58.0 126.2 7.7 -1.9 35.4 72 72 A G E 3 S+ 0 0 59 1,-0.3 2,-0.3 17,-0.1 -1,-0.3 0.329 94.9 135.5 80.7 -6.8 5.9 1.5 35.2 73 73 A A E < + 0 0 7 -3,-2.1 16,-0.7 16,-0.2 2,-0.3 -0.562 24.9 169.6 -79.9 135.6 6.1 1.6 31.4 74 74 A T E -LM 88 137C 75 63,-3.0 63,-2.7 -2,-0.3 2,-0.3 -0.896 11.9-161.8-131.9 170.2 3.0 2.6 29.4 75 75 A W E +L 87 0C 6 12,-2.0 12,-1.9 -2,-0.3 2,-0.3 -0.976 9.7 179.3-148.6 159.5 2.3 3.5 25.8 76 76 A S E +L 86 0C 80 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.852 11.4 169.4-165.2 128.4 -0.3 5.2 23.6 77 77 A I E -L 85 0C 17 8,-2.3 8,-2.2 -2,-0.3 2,-0.3 -0.972 16.4-157.3-145.1 151.2 -0.3 5.8 19.9 78 78 A S E -L 84 0C 88 -2,-0.3 6,-0.3 6,-0.2 2,-0.2 -0.932 14.0-148.3-127.8 154.7 -2.6 7.0 17.1 79 79 A Y > - 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