==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-DEC-10 3PSY . 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) . 13024.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 226 68.5 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 . 41 12.4 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 60 0, 0.0 152,-2.3 0, 0.0 153,-0.3 0.000 360.0 360.0 360.0 164.7 22.7 -13.1 11.3 2 2 A T - 0 0 58 150,-0.2 2,-0.3 96,-0.1 170,-0.2 -0.952 360.0-159.2-144.9 164.3 19.8 -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 -0.981 2.7-170.6-142.0 160.0 16.0 -13.4 8.8 4 4 A S E +A 170 0A 62 93,-2.0 2,-0.4 -2,-0.3 166,-0.2 -0.939 10.6 172.1-151.2 122.1 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 -0.986 30.3-119.8-136.2 143.3 9.7 -13.9 6.3 6 6 A T E -A 168 0A 77 -2,-0.4 2,-0.4 162,-0.2 162,-0.3 -0.641 22.4-153.5 -79.1 139.0 6.8 -14.0 3.9 7 7 A T E -A 167 0A 0 160,-1.9 160,-2.7 -2,-0.3 12,-0.2 -0.915 11.6-163.1-115.3 139.4 4.3 -11.1 4.0 8 8 A T E -F 18 0B 59 10,-2.5 10,-2.7 -2,-0.4 153,-0.0 -0.971 23.1-112.2-132.2 132.2 0.8 -11.7 2.8 9 9 A P E -F 17 0B 23 0, 0.0 8,-0.3 0, 0.0 3,-0.0 -0.386 20.9-140.6 -61.4 141.4 -2.0 -9.3 1.8 10 10 A I S S+ 0 0 34 6,-2.5 2,-0.3 -2,-0.0 7,-0.1 0.647 77.9 4.1 -77.3 -15.8 -4.9 -9.4 4.3 11 11 A D S > S- 0 0 59 5,-0.4 3,-1.6 110,-0.0 5,-0.1 -0.901 89.3 -82.1-158.0 178.3 -7.6 -9.2 1.6 12 12 A S T 3 S+ 0 0 104 1,-0.3 -2,-0.0 -2,-0.3 0, 0.0 0.550 123.1 54.3 -70.8 -8.6 -8.1 -9.1 -2.2 13 13 A L T 3 S- 0 0 55 267,-0.1 -1,-0.3 3,-0.0 268,-0.0 0.362 106.9-120.3-102.7 -1.8 -7.4 -5.3 -2.3 14 14 A D < + 0 0 0 -3,-1.6 -2,-0.1 2,-0.1 3,-0.1 0.900 52.2 162.6 60.2 40.3 -3.9 -5.5 -0.6 15 15 A D - 0 0 53 1,-0.2 2,-0.3 292,-0.0 292,-0.1 0.828 68.4 -20.7 -64.2 -25.4 -5.4 -3.2 2.2 16 16 A A - 0 0 9 -5,-0.1 -6,-2.5 207,-0.1 -5,-0.4 -0.947 66.7-120.8-168.0 169.1 -2.4 -4.3 4.4 17 17 A Y E -F 9 0B 4 -2,-0.3 2,-0.4 -8,-0.3 17,-0.4 -0.969 17.3-154.2-125.0 142.1 0.1 -7.1 4.7 18 18 A I E -F 8 0B 24 -10,-2.7 -10,-2.5 -2,-0.4 15,-0.2 -0.924 5.9-169.0-120.9 142.7 0.7 -9.4 7.6 19 19 A T E -G 32 0C 0 13,-2.5 13,-2.6 -2,-0.4 2,-0.2 -0.990 28.7-112.7-128.3 130.9 3.9 -11.3 8.5 20 20 A P E -G 31 0C 46 0, 0.0 77,-0.4 0, 0.0 2,-0.4 -0.502 33.9-172.4 -72.5 137.9 4.1 -14.0 11.1 21 21 A V E -G 30 0C 0 9,-2.8 9,-2.6 -2,-0.2 2,-0.5 -0.995 17.5-139.7-131.1 131.4 6.1 -13.2 14.2 22 22 A Q E -GH 29 95C 57 73,-2.6 73,-2.9 -2,-0.4 2,-0.4 -0.839 24.0-177.7 -93.9 123.6 7.2 -15.5 17.0 23 23 A I E > -GH 28 94C 0 5,-2.6 5,-2.2 -2,-0.5 71,-0.2 -0.985 41.4 -11.0-124.4 129.4 6.9 -14.0 20.5 24 24 A G T 5S- 0 0 9 69,-2.9 4,-0.1 -2,-0.4 40,-0.1 -0.078 89.3 -40.9 85.9-179.6 7.8 -15.7 23.8 25 25 A T T 5S+ 0 0 54 2,-0.1 40,-2.5 1,-0.1 41,-0.3 -0.988 130.9 27.7-133.8 116.0 8.8 -19.2 25.0 26 26 A P T 5S- 0 0 95 0, 0.0 -1,-0.1 0, 0.0 40,-0.1 0.692 121.5-100.4 -60.8 158.3 7.2 -21.5 23.8 27 27 A A T 5 - 0 0 63 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.288 31.2-160.4 -58.9 140.7 6.6 -19.4 20.7 28 28 A Q E < -G 23 0C 33 -5,-2.2 -5,-2.6 -4,-0.1 2,-0.6 -0.995 16.7-146.6-111.7 116.7 3.3 -17.6 20.2 29 29 A T E +G 22 0C 66 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.808 21.6 176.0 -93.5 122.3 2.9 -16.8 16.5 30 30 A L E -G 21 0C 0 -9,-2.6 -9,-2.8 -2,-0.6 2,-0.8 -0.918 31.3-125.0-120.7 147.9 1.0 -13.6 15.8 31 31 A N E -G 20 0C 58 -2,-0.4 92,-2.7 -11,-0.2 93,-0.4 -0.849 37.7-171.6 -96.6 107.2 0.5 -12.0 12.4 32 32 A L E -G 19 0C 0 -13,-2.6 -13,-2.5 -2,-0.8 2,-0.8 -0.725 27.4-124.9-106.5 150.2 1.8 -8.5 12.5 33 33 A D E -i 125 0C 16 91,-2.6 93,-2.1 -2,-0.3 2,-0.5 -0.827 27.9-138.7 -90.1 107.1 1.6 -5.5 10.2 34 34 A F E -i 126 0C 1 -2,-0.8 2,-0.5 -17,-0.4 93,-0.2 -0.616 25.0-168.6 -71.9 122.0 5.2 -4.4 9.5 35 35 A D E > -i 127 0C 11 91,-2.6 93,-2.9 -2,-0.5 3,-1.5 -0.896 27.6-178.7-127.5 97.8 5.0 -0.7 9.6 36 36 A T T 3 S+ 0 0 1 -2,-0.5 159,-0.5 1,-0.3 94,-0.2 0.482 86.0 66.6 -75.8 4.5 7.9 1.6 8.5 37 37 A G T 3 S+ 0 0 15 92,-0.1 2,-0.3 157,-0.1 -1,-0.3 0.185 105.1 36.2-106.4 12.2 5.8 4.5 9.4 38 38 A S < - 0 0 5 -3,-1.5 91,-2.7 88,-0.1 90,-0.8 -0.949 62.5-143.2-155.5 174.4 5.7 3.9 13.2 39 39 A S + 0 0 2 94,-0.3 2,-0.4 -2,-0.3 95,-0.1 0.091 62.4 99.0-135.3 24.1 8.0 2.6 15.9 40 40 A D - 0 0 0 94,-0.1 2,-0.8 -5,-0.1 87,-0.7 -0.945 54.0-151.5-115.9 136.6 6.0 0.5 18.3 41 41 A L E +J 126 0C 7 -2,-0.4 66,-3.0 64,-0.3 2,-0.4 -0.925 36.4 166.6 -99.1 102.1 5.7 -3.3 18.4 42 42 A W E -Jk 125 107C 0 83,-1.8 83,-2.0 -2,-0.8 2,-0.3 -0.941 13.1-171.5-127.1 148.2 2.2 -3.7 19.9 43 43 A V E -Jk 124 108C 0 64,-2.4 66,-2.8 -2,-0.4 81,-0.3 -0.959 32.0-106.1-137.7 147.3 -0.0 -6.7 20.0 44 44 A F + 0 0 0 79,-2.8 15,-2.5 -2,-0.3 2,-0.3 -0.483 56.8 171.2 -60.9 146.4 -3.4 -7.9 20.9 45 45 A S B > -o 59 0D 2 64,-0.4 3,-1.4 13,-0.3 15,-0.2 -0.887 53.0 -85.2-154.5 172.5 -3.1 -9.7 24.2 46 46 A S T 3 S+ 0 0 59 13,-2.0 14,-0.1 -2,-0.3 4,-0.1 0.601 124.2 57.9 -64.4 -15.0 -4.7 -11.5 27.2 47 47 A E T 3 S+ 0 0 49 12,-0.3 -1,-0.3 62,-0.2 2,-0.2 0.475 79.0 114.1 -91.1 -8.7 -4.9 -7.9 28.7 48 48 A T S < S- 0 0 11 -3,-1.4 63,-0.2 1,-0.1 62,-0.2 -0.506 85.2 -96.3 -70.5 131.9 -7.0 -6.5 25.8 49 49 A T > - 0 0 59 61,-2.3 3,-2.3 -2,-0.2 4,-0.3 -0.236 37.5-130.1 -41.3 120.9 -10.5 -5.4 26.8 50 50 A A G > S+ 0 0 85 1,-0.3 3,-1.5 2,-0.2 -1,-0.2 0.815 104.2 57.7 -58.3 -34.7 -12.5 -8.5 25.8 51 51 A S G 3 S+ 0 0 101 1,-0.3 -1,-0.3 3,-0.0 -2,-0.1 0.652 101.9 57.7 -71.8 -10.3 -15.1 -6.5 23.9 52 52 A E G < S+ 0 0 51 -3,-2.3 2,-0.5 66,-0.0 -1,-0.3 0.391 89.5 83.8-101.9 3.5 -12.3 -5.1 21.7 53 53 A V < + 0 0 44 -3,-1.5 2,-0.2 -4,-0.3 64,-0.1 -0.939 48.2 168.8-107.7 124.6 -11.0 -8.4 20.5 54 54 A D S S- 0 0 104 -2,-0.5 -3,-0.0 63,-0.3 -4,-0.0 -0.615 75.1 -35.2-140.3 72.6 -12.9 -10.0 17.5 55 55 A G S S+ 0 0 64 1,-0.3 -2,-0.1 -2,-0.2 63,-0.0 0.284 93.7 136.8 100.5 -6.0 -11.0 -12.9 16.1 56 56 A Q - 0 0 14 61,-0.1 2,-0.4 66,-0.1 -1,-0.3 -0.351 58.7-115.1 -69.7 153.3 -7.4 -11.8 16.6 57 57 A T - 0 0 71 63,-0.2 2,-0.3 -26,-0.1 -13,-0.3 -0.776 39.0-146.3 -80.6 133.4 -4.7 -14.1 17.9 58 58 A I - 0 0 60 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.794 10.0-127.3-110.1 148.3 -3.5 -12.8 21.3 59 59 A Y B -o 45 0D 0 -15,-2.5 -13,-2.0 -2,-0.3 -12,-0.3 -0.815 20.3-163.8 -83.0 126.1 -0.2 -12.7 23.1 60 60 A T > - 0 0 38 -2,-0.5 3,-2.0 -15,-0.2 4,-0.2 -0.891 5.9-172.8-114.4 96.9 -0.4 -14.2 26.6 61 61 A P G > S+ 0 0 8 0, 0.0 3,-1.8 0, 0.0 6,-0.3 0.809 81.1 66.1 -61.2 -29.9 2.6 -13.1 28.5 62 62 A S G 3 S+ 0 0 114 1,-0.3 -2,-0.0 3,-0.0 5,-0.0 0.716 99.4 53.7 -64.8 -16.9 1.8 -15.3 31.5 63 63 A K G < S+ 0 0 58 -3,-2.0 2,-0.6 -37,-0.0 -1,-0.3 0.366 93.3 86.4 -96.7 2.5 2.3 -18.4 29.2 64 64 A S X - 0 0 9 -3,-1.8 3,-0.9 -4,-0.2 -40,-0.1 -0.902 61.3-160.0-107.8 118.9 5.8 -17.2 28.2 65 65 A T T 3 S+ 0 0 119 -40,-2.5 -1,-0.1 -2,-0.6 -3,-0.0 0.658 95.0 49.5 -73.7 -12.2 8.7 -18.2 30.5 66 66 A T T 3 S+ 0 0 56 -41,-0.3 2,-0.3 -40,-0.1 -1,-0.2 0.436 84.9 109.2-104.9 -3.7 10.8 -15.4 29.0 67 67 A A < - 0 0 26 -3,-0.9 2,-0.4 -6,-0.3 25,-0.2 -0.564 43.1-179.7 -73.0 138.6 8.3 -12.6 29.4 68 68 A K E -L 91 0C 51 23,-2.1 23,-2.6 -2,-0.3 2,-0.1 -0.997 30.3-116.8-137.3 131.8 9.0 -10.0 32.0 69 69 A L E -L 90 0C 101 -2,-0.4 2,-1.2 21,-0.2 21,-0.3 -0.504 22.1-132.5 -64.4 130.3 6.9 -7.0 32.9 70 70 A L E > - 0 0 48 19,-3.0 3,-2.1 -2,-0.1 19,-0.3 -0.786 37.2-122.6 -85.4 98.2 8.7 -3.7 32.1 71 71 A S E 3 S- 0 0 109 -2,-1.2 3,-0.1 1,-0.3 19,-0.0 -0.171 80.6 -4.5 -54.4 125.3 7.9 -2.2 35.5 72 72 A G E 3 S+ 0 0 61 1,-0.2 2,-0.3 66,-0.0 -1,-0.3 0.373 95.9 134.3 79.9 -5.1 6.0 1.1 35.2 73 73 A A E < + 0 0 8 -3,-2.1 16,-0.6 16,-0.2 2,-0.3 -0.577 25.7 171.7 -85.4 139.2 6.1 1.4 31.5 74 74 A T E -LM 88 137C 77 63,-2.9 63,-3.0 -2,-0.3 2,-0.3 -0.902 12.2-158.7-134.8 169.0 3.1 2.3 29.4 75 75 A W E +L 87 0C 6 12,-2.0 12,-2.0 -2,-0.3 2,-0.3 -0.984 9.4 178.2-149.6 156.2 2.4 3.2 25.8 76 76 A S E +L 86 0C 83 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.882 8.9 172.3-163.1 124.4 -0.2 5.0 23.8 77 77 A I E -L 85 0C 20 8,-2.7 8,-2.0 -2,-0.3 2,-0.3 -0.973 10.0-174.7-138.6 151.8 -0.4 5.7 20.1 78 78 A S E -L 84 0C 86 -2,-0.3 6,-0.3 6,-0.2 2,-0.2 -0.969 13.2-149.6-140.5 156.1 -2.8 7.1 17.5 79 79 A Y > - 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