==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 30-JUL-11 3T7Q . 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) . 13060.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 230 69.7 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 . 45 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 11.2 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 60 0, 0.0 152,-2.3 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 163.0 22.6 -13.3 11.3 2 2 A T - 0 0 58 150,-0.2 2,-0.3 96,-0.1 170,-0.2 -0.938 360.0-157.1-143.2 166.9 19.7 -12.8 8.9 3 3 A G E -A 171 0A 2 168,-2.0 168,-2.9 -2,-0.3 2,-0.3 -0.979 4.4-172.2-142.3 156.7 16.0 -13.3 8.8 4 4 A S E +A 170 0A 62 93,-1.8 2,-0.4 -2,-0.3 166,-0.2 -0.926 10.0 172.5-151.2 121.4 13.5 -13.8 6.0 5 5 A A E -A 169 0A 7 164,-2.6 164,-2.8 -2,-0.3 2,-0.3 -0.989 30.2-120.9-135.4 143.4 9.7 -13.9 6.3 6 6 A T E -A 168 0A 78 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.612 22.9-153.9 -79.3 137.6 6.8 -14.0 3.9 7 7 A T E -A 167 0A 0 160,-2.1 160,-2.8 -2,-0.3 155,-0.2 -0.946 10.9-162.0-115.3 138.0 4.3 -11.1 4.0 8 8 A T E -F 18 0B 60 10,-2.5 10,-2.7 -2,-0.4 153,-0.0 -0.957 22.5-112.6-128.5 130.9 0.8 -11.8 2.8 9 9 A P E -F 17 0B 23 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.348 21.2-140.0 -60.1 142.5 -2.0 -9.3 1.8 10 10 A I S S+ 0 0 33 6,-2.5 2,-0.3 1,-0.0 7,-0.1 0.666 77.8 2.9 -78.9 -15.5 -4.9 -9.4 4.2 11 11 A D S > S- 0 0 60 5,-0.4 3,-1.5 0, 0.0 5,-0.1 -0.908 89.9 -80.0-158.2-179.7 -7.6 -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 0.553 122.8 52.7 -70.5 -8.6 -8.1 -9.1 -2.3 13 13 A L T 3 S- 0 0 53 267,-0.1 -1,-0.3 3,-0.0 268,-0.0 0.366 107.7-117.9-106.0 1.4 -7.3 -5.4 -2.4 14 14 A D < + 0 0 0 -3,-1.5 -2,-0.1 2,-0.1 3,-0.1 0.916 53.1 162.5 58.0 43.3 -3.9 -5.5 -0.6 15 15 A D - 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0 0 63 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.228 31.3-162.0 -58.2 136.4 6.5 -19.4 20.7 28 28 A Q E < -G 23 0C 33 -5,-2.0 -5,-2.6 -4,-0.1 2,-0.6 -0.992 17.3-146.4-113.2 118.0 3.2 -17.7 20.2 29 29 A T E +G 22 0C 67 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.783 21.5 176.4 -93.6 120.1 2.8 -16.8 16.6 30 30 A L E -G 21 0C 0 -9,-2.6 -9,-2.5 -2,-0.6 2,-0.8 -0.917 30.8-125.2-117.5 148.8 1.0 -13.6 15.8 31 31 A N E -G 20 0C 56 -2,-0.3 92,-2.8 -11,-0.2 93,-0.5 -0.840 37.1-170.7 -96.8 108.9 0.4 -12.0 12.4 32 32 A L E -G 19 0C 0 -13,-2.6 -13,-2.4 -2,-0.8 2,-0.8 -0.712 27.3-124.5-108.0 150.5 1.7 -8.4 12.5 33 33 A D E -i 125 0C 18 91,-2.6 93,-2.1 -2,-0.3 2,-0.5 -0.825 28.3-140.6 -90.0 106.0 1.5 -5.5 10.2 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.6 -17,-0.4 93,-0.2 -0.593 23.5-170.1 -71.9 123.0 5.1 -4.4 9.5 35 35 A D E > -i 127 0C 10 91,-2.6 93,-2.7 -2,-0.5 3,-1.5 -0.892 25.6-175.6-129.0 100.7 5.0 -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 0.477 86.6 65.4 -75.0 1.5 8.0 1.5 8.4 37 37 A G T 3 S+ 0 0 13 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.307 104.4 39.5-102.1 6.5 6.0 4.6 9.4 38 38 A S < - 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0 0 59 61,-2.4 3,-2.2 -2,-0.2 4,-0.2 -0.175 37.2-130.2 -40.5 122.1 -10.6 -5.2 26.7 50 50 A A G > S+ 0 0 86 1,-0.3 3,-1.7 2,-0.2 -1,-0.1 0.840 104.1 55.4 -52.7 -43.6 -12.7 -8.3 25.8 51 51 A S G 3 S+ 0 0 104 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.625 103.9 57.9 -67.2 -11.7 -15.3 -6.3 23.8 52 52 A E G < S+ 0 0 51 -3,-2.2 2,-0.5 -4,-0.0 -1,-0.3 0.360 89.2 84.1-102.2 2.9 -12.4 -4.9 21.6 53 53 A V < + 0 0 44 -3,-1.7 2,-0.2 -4,-0.2 64,-0.1 -0.939 47.7 166.2-106.6 125.8 -11.2 -8.3 20.5 54 54 A D S S- 0 0 106 -2,-0.5 -3,-0.0 63,-0.2 -4,-0.0 -0.597 74.3 -34.3-141.7 74.5 -13.0 -9.9 17.5 55 55 A G S S+ 0 0 64 1,-0.3 -2,-0.1 -2,-0.2 63,-0.0 0.265 93.8 134.0 100.4 -12.1 -11.1 -12.8 16.0 56 56 A Q - 0 0 13 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.307 59.9-115.3 -67.2 151.7 -7.5 -11.7 16.5 57 57 A T - 0 0 69 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.776 38.1-145.5 -82.6 135.5 -4.9 -14.0 17.9 58 58 A I - 0 0 60 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.766 9.5-128.0-108.7 148.3 -3.7 -12.8 21.3 59 59 A Y B -o 45 0D 0 -15,-2.4 -13,-2.1 -2,-0.3 -12,-0.3 -0.824 19.5-164.2 -85.9 128.6 -0.3 -12.8 23.1 60 60 A T > - 0 0 38 -2,-0.5 3,-1.9 -15,-0.2 4,-0.2 -0.877 5.0-172.2-115.3 96.2 -0.6 -14.2 26.6 61 61 A P G > S+ 0 0 7 0, 0.0 3,-2.0 0, 0.0 6,-0.3 0.825 81.3 66.5 -62.8 -28.3 2.5 -13.2 28.5 62 62 A S G 3 S+ 0 0 115 1,-0.3 -2,-0.0 3,-0.0 5,-0.0 0.707 99.6 54.0 -63.4 -18.3 1.6 -15.4 31.5 63 63 A K G < S+ 0 0 59 -3,-1.9 2,-0.6 -37,-0.0 -1,-0.3 0.417 93.2 85.2 -93.8 -0.4 2.1 -18.4 29.2 64 64 A S X - 0 0 9 -3,-2.0 3,-1.1 -4,-0.2 -40,-0.1 -0.911 62.2-158.8-108.0 120.9 5.6 -17.3 28.2 65 65 A T T 3 S+ 0 0 120 -40,-2.8 -1,-0.1 -2,-0.6 -3,-0.0 0.647 95.2 49.6 -71.6 -13.8 8.5 -18.3 30.5 66 66 A T T 3 S+ 0 0 57 -41,-0.3 2,-0.3 -40,-0.1 -1,-0.3 0.411 84.6 111.5-104.0 -2.5 10.7 -15.5 29.0 67 67 A A < - 0 0 28 -3,-1.1 2,-0.4 -6,-0.3 25,-0.2 -0.548 42.4-177.9 -74.6 136.1 8.1 -12.7 29.4 68 68 A K E -L 91 0C 49 23,-2.1 23,-2.4 -2,-0.3 2,-0.2 -0.994 29.3-119.8-134.7 128.1 8.9 -10.0 32.0 69 69 A L E -L 90 0C 101 -2,-0.4 2,-1.1 21,-0.2 21,-0.3 -0.467 22.6-133.5 -61.9 131.6 6.7 -7.1 32.9 70 70 A L E > - 0 0 50 19,-3.0 3,-2.0 -2,-0.2 19,-0.4 -0.789 35.9-123.3 -87.8 100.1 8.6 -3.8 32.2 71 71 A S E 3 S- 0 0 111 -2,-1.1 3,-0.1 1,-0.3 19,-0.0 -0.184 80.3 -2.9 -59.6 126.1 7.7 -2.2 35.4 72 72 A G E 3 S+ 0 0 62 1,-0.3 2,-0.3 17,-0.1 -1,-0.3 0.312 95.7 134.9 85.0 -7.1 5.9 1.2 35.2 73 73 A A E < + 0 0 7 -3,-2.0 16,-0.7 16,-0.2 2,-0.3 -0.575 25.0 169.6 -83.6 134.7 6.0 1.3 31.4 74 74 A T E -LM 88 137C 77 63,-2.7 63,-2.8 -2,-0.3 2,-0.3 -0.897 12.7-159.7-133.0 167.4 3.0 2.3 29.4 75 75 A W E +L 87 0C 6 12,-2.0 12,-2.2 -2,-0.3 2,-0.3 -0.986 10.1 178.2-147.4 156.2 2.4 3.2 25.8 76 76 A S E -L 86 0C 78 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.892 9.2-176.3-161.5 124.6 -0.2 5.1 23.7 77 77 A I E -L 85 0C 15 8,-2.8 8,-1.8 -2,-0.3 2,-0.4 -0.964 12.4-166.4-131.9 143.4 -0.2 5.7 20.0 78 78 A S E -L 84 0C 99 -2,-0.4 6,-0.2 6,-0.2 2,-0.2 -0.998 18.7-148.7-127.0 125.9 -2.4 7.6 17.6 79 79 A Y > - 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