==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-AUG-01 1GKT . COMPND 2 MOLECULE: ENDOTHIAPEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CRYPHONECTRIA PARASITICA; . AUTHOR L.COATES,P.T.ERSKINE,S.P.WOOD,D.A.A.MYLES,J.B.COOPER . 335 3 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13050.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 244 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 32.5 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 . 52 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 5.4 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+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 3 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 0 3 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 . 4 3 4 4 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 77 0, 0.0 151,-1.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 150.8 27.9 33.1 -2.6 2 2 A T - 0 0 61 149,-0.2 2,-0.3 150,-0.1 169,-0.2 -0.968 360.0-159.4-141.9 155.7 26.0 30.4 -0.7 3 3 A G E -A 170 0A 1 167,-1.4 167,-2.6 -2,-0.3 2,-0.3 -0.977 3.9-171.7-135.9 148.3 25.3 29.5 2.9 4 4 A S E +A 169 0A 58 92,-2.1 2,-0.3 -2,-0.3 165,-0.2 -0.991 9.5 175.5-139.9 130.8 24.2 26.2 4.5 5 5 A A E -A 168 0A 10 163,-1.5 163,-2.0 -2,-0.3 2,-0.3 -0.964 28.6-118.7-135.4 154.7 23.2 25.7 8.2 6 6 A T E -A 167 0A 82 -2,-0.3 2,-0.5 161,-0.2 161,-0.2 -0.656 24.8-150.9 -87.3 144.6 21.9 22.9 10.3 7 7 A T E -A 166 0A 0 159,-1.6 159,-2.1 -2,-0.3 154,-0.2 -0.975 11.3-164.8-126.4 127.7 18.5 23.4 12.0 8 8 A T E -F 18 0B 65 10,-2.1 10,-3.6 -2,-0.5 2,-0.1 -0.900 22.0-119.6-120.0 134.0 17.6 21.7 15.3 9 9 A P E -F 17 0B 22 0, 0.0 8,-0.3 0, 0.0 153,-0.0 -0.423 18.6-139.2 -62.6 139.6 14.3 21.1 17.1 10 10 A I S S+ 0 0 28 6,-2.3 2,-0.3 -2,-0.1 7,-0.1 0.511 81.6 1.3 -80.8 -3.5 14.2 22.7 20.5 11 11 A D S > S- 0 0 52 5,-0.5 3,-0.9 0, 0.0 152,-0.1 -0.929 86.7 -84.3-162.8-175.1 12.5 19.6 21.9 12 12 A S T 3 S+ 0 0 99 -2,-0.3 -2,-0.0 1,-0.2 0, 0.0 0.257 120.2 60.3 -87.9 11.1 11.2 16.1 21.2 13 13 A L T 3 S- 0 0 33 3,-0.1 -1,-0.2 318,-0.1 -3,-0.0 0.233 104.9-123.4-116.3 10.3 7.9 17.6 19.9 14 14 A D < + 0 0 1 -3,-0.9 -2,-0.1 1,-0.1 292,-0.1 0.842 54.1 159.1 48.7 35.7 9.4 19.7 17.1 15 15 A D - 0 0 1 1,-0.2 318,-0.5 317,-0.1 2,-0.3 0.894 68.8 -26.9 -56.6 -36.2 7.8 22.6 18.8 16 16 A A - 0 0 2 -5,-0.1 -6,-2.3 316,-0.1 -5,-0.5 -0.947 62.8-118.1-163.3 178.3 10.3 24.7 16.9 17 17 A Y E -F 9 0B 4 -8,-0.3 17,-0.4 -2,-0.3 2,-0.3 -0.987 18.2-150.7-130.8 136.5 13.7 24.7 15.3 18 18 A I E -F 8 0B 24 -10,-3.6 -10,-2.1 -2,-0.4 15,-0.2 -0.826 7.4-165.1-109.0 149.6 16.8 26.8 16.2 19 19 A T E -G 32 0C 0 13,-2.5 13,-1.9 -2,-0.3 2,-0.2 -0.972 22.7-119.8-138.3 124.1 19.5 27.9 13.8 20 20 A P E -G 31 0C 43 0, 0.0 2,-0.4 0, 0.0 76,-0.3 -0.376 30.6-176.0 -66.8 129.9 22.9 29.3 14.7 21 21 A V E -G 30 0C 0 9,-2.9 9,-2.9 -2,-0.2 2,-0.7 -0.963 19.4-141.0-123.0 141.1 23.7 32.8 13.5 22 22 A Q E -GH 29 94C 57 72,-2.2 72,-1.6 -2,-0.4 2,-0.4 -0.899 24.6-175.5-107.0 106.7 27.0 34.7 13.9 23 23 A I E > -GH 28 93C 0 5,-2.6 5,-1.1 -2,-0.7 70,-0.2 -0.862 41.8 -2.6-107.8 136.9 26.4 38.4 14.6 24 24 A G T 5S- 0 0 7 68,-2.9 4,-0.3 -2,-0.4 70,-0.1 0.072 92.6 -43.6 80.7 171.2 29.1 41.1 14.9 25 25 A T T 5S+ 0 0 58 2,-0.1 39,-2.4 3,-0.0 40,-0.4 -0.987 127.6 31.3-117.3 115.3 32.9 41.1 14.8 26 26 A P T 5S- 0 0 94 0, 0.0 2,-0.1 0, 0.0 39,-0.1 0.594 120.1 -89.3 -72.6 178.0 34.2 38.9 16.3 27 27 A A T 5 - 0 0 67 -2,-0.2 2,-0.5 -5,-0.1 -3,-0.2 -0.293 37.3-168.6 -61.3 129.6 31.5 36.2 15.9 28 28 A Q E < -G 23 0C 36 -5,-1.1 -5,-2.6 -4,-0.3 2,-0.6 -0.950 17.4-148.0-117.1 106.4 28.7 36.1 18.5 29 29 A T E +G 22 0C 70 -2,-0.5 2,-0.4 -7,-0.2 -7,-0.2 -0.664 21.3 175.5 -87.5 118.9 26.8 32.9 17.9 30 30 A L E -G 21 0C 0 -9,-2.9 -9,-2.9 -2,-0.6 2,-0.7 -0.933 31.8-126.2-121.7 143.5 23.1 32.9 18.7 31 31 A N E -G 20 0C 59 -2,-0.4 91,-2.4 -11,-0.2 92,-0.7 -0.805 38.6-175.9 -84.9 117.0 20.4 30.3 18.3 32 32 A L E -Gi 19 123C 0 -13,-1.9 -13,-2.5 -2,-0.7 2,-0.8 -0.887 28.3-127.3-120.1 147.7 17.6 31.9 16.3 33 33 A D E - i 0 124C 5 90,-2.9 92,-1.7 -2,-0.3 2,-0.7 -0.821 24.9-138.7 -91.2 111.3 14.1 30.8 15.2 34 34 A F E - i 0 125C 1 -2,-0.8 2,-0.6 -17,-0.4 92,-0.2 -0.615 25.3-172.2 -71.9 113.4 13.8 31.3 11.5 35 35 A D E > + i 0 126C 0 90,-1.6 92,-2.0 -2,-0.7 3,-1.1 -0.905 21.5 178.5-118.9 101.7 10.3 32.6 11.1 36 36 A T T 3 S+ 0 0 0 -2,-0.6 158,-0.4 1,-0.3 93,-0.2 0.613 79.9 71.3 -76.7 -11.0 8.9 33.0 7.5 37 37 A G T 3 S+ 0 0 0 91,-0.1 299,-1.6 156,-0.1 2,-0.3 0.364 108.2 32.8 -87.4 6.6 5.6 34.2 8.9 38 38 A S < - 0 0 0 -3,-1.1 90,-2.3 297,-0.2 89,-0.8 -0.889 68.0-137.5-149.6 179.7 7.3 37.5 9.9 39 39 A S + 0 0 1 93,-0.5 2,-0.4 -2,-0.3 101,-0.2 -0.172 57.3 108.4-141.2 45.3 10.1 39.8 8.8 40 40 A D - 0 0 0 -5,-0.2 2,-0.8 93,-0.1 86,-0.5 -0.982 47.2-154.9-132.5 134.4 12.2 41.0 11.8 41 41 A L E +J 125 0C 7 -2,-0.4 65,-3.9 63,-0.3 2,-0.3 -0.889 37.6 152.5 -97.7 101.5 15.7 40.2 12.9 42 42 A W E -Jk 124 106C 0 82,-1.3 82,-1.2 -2,-0.8 2,-0.3 -0.927 18.5-173.7-129.8 155.3 15.7 40.8 16.7 43 43 A V E -Jk 123 107C 0 63,-2.6 65,-2.1 -2,-0.3 80,-0.2 -0.998 35.2 -96.1-148.9 150.0 17.8 39.3 19.5 44 44 A F E + k 0 108C 0 78,-2.4 14,-3.5 -2,-0.3 2,-0.3 -0.457 57.6 174.2 -58.6 132.9 18.2 39.2 23.3 45 45 A S B > -o 58 0D 2 63,-0.6 3,-1.6 12,-0.3 14,-0.2 -0.818 51.2 -91.4-139.3 177.0 20.9 41.8 24.1 46 46 A S T 3 S+ 0 0 64 12,-1.6 4,-0.1 1,-0.3 13,-0.1 0.725 123.8 61.0 -60.7 -23.2 22.8 43.6 26.9 47 47 A E T 3 S+ 0 0 58 11,-0.4 -1,-0.3 2,-0.1 2,-0.1 0.634 79.7 109.7 -79.1 -18.5 20.0 46.2 26.6 48 48 A T S < S- 0 0 8 -3,-1.6 62,-0.2 1,-0.1 2,-0.2 -0.405 89.4 -94.2 -64.8 134.6 17.3 43.7 27.5 49 49 A T > - 0 0 62 60,-3.5 3,-2.5 1,-0.1 4,-0.4 -0.332 38.2-135.4 -51.1 110.4 15.7 44.3 30.9 50 50 A A G > S+ 0 0 81 1,-0.3 3,-2.8 2,-0.2 -1,-0.1 0.813 101.0 54.7 -36.5 -57.5 17.8 41.9 33.0 51 51 A S G 3 S+ 0 0 111 1,-0.3 -1,-0.3 0, 0.0 -2,-0.1 0.704 106.5 54.1 -59.4 -19.5 14.9 40.4 35.0 52 52 A E G < 0 0 46 -3,-2.5 -1,-0.3 1,-0.0 -2,-0.2 0.528 360.0 360.0 -87.1 -10.1 13.3 39.5 31.6 53 53 A V < 0 0 66 -3,-2.8 63,-0.1 -4,-0.4 64,-0.1 -0.855 360.0 360.0-101.8 360.0 16.5 37.7 30.6 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 54 0, 0.0 2,-0.5 0, 0.0 65,-0.1 0.000 360.0 360.0 360.0 150.3 19.6 32.9 26.7 56 57 A T - 0 0 74 63,-0.2 2,-0.3 -25,-0.1 -12,-0.2 -0.615 360.0-145.2 -74.9 122.3 22.7 33.9 24.9 57 58 A I - 0 0 62 -2,-0.5 2,-0.6 -14,-0.1 -12,-0.3 -0.678 6.2-126.5-100.5 147.2 22.7 37.7 24.7 58 59 A Y B -o 45 0D 0 -14,-3.5 -12,-1.6 -2,-0.3 -11,-0.4 -0.747 19.6-167.2 -88.7 119.2 24.0 40.0 21.9 59 60 A T > - 0 0 23 -2,-0.6 3,-1.4 -14,-0.2 4,-0.2 -0.869 7.0-175.0-109.7 101.5 26.4 42.7 23.1 60 61 A P G > S+ 0 0 10 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.754 82.5 65.4 -69.4 -22.5 26.9 45.3 20.3 61 62 A S G 3 S+ 0 0 107 1,-0.3 -2,-0.0 -3,-0.1 -3,-0.0 0.683 97.7 55.1 -73.1 -17.6 29.5 47.1 22.4 62 63 A K G < S+ 0 0 153 -3,-1.4 2,-0.5 -36,-0.0 -1,-0.3 0.442 95.7 86.0 -90.8 -2.7 31.7 44.0 22.0 63 64 A S < - 0 0 11 -3,-1.2 -39,-0.1 -4,-0.2 -36,-0.0 -0.881 59.6-164.5-103.4 124.3 31.3 44.3 18.2 64 65 A T S S+ 0 0 116 -39,-2.4 -1,-0.1 -2,-0.5 -40,-0.0 0.845 93.8 46.1 -68.6 -35.7 33.7 46.5 16.3 65 66 A T S S+ 0 0 50 -40,-0.4 -1,-0.1 -39,-0.1 25,-0.1 0.935 85.2 109.2 -73.8 -49.1 31.4 46.5 13.3 66 67 A A - 0 0 21 -6,-0.1 2,-0.3 -41,-0.1 25,-0.3 0.074 46.9-173.3 -34.3 122.8 28.1 47.1 15.1 67 68 A K E -L 90 0C 141 23,-3.9 23,-1.4 3,-0.0 2,-0.7 -0.772 25.5-113.5-117.1 165.4 26.6 50.6 14.4 68 69 A L E -L 89 0C 94 -2,-0.3 2,-1.5 21,-0.3 21,-0.3 -0.857 16.6-139.6-106.6 106.4 23.6 52.3 16.0 69 70 A L E > - 0 0 50 19,-1.3 3,-1.5 -2,-0.7 19,-0.5 -0.457 36.1-136.3 -62.3 93.6 20.7 53.0 13.6 70 71 A S E 3 S+ 0 0 103 -2,-1.5 3,-0.1 1,-0.3 -1,-0.1 -0.307 75.1 5.4 -62.7 130.1 20.0 56.4 15.1 71 72 A G E 3 S+ 0 0 74 1,-0.3 2,-0.3 -2,-0.1 -1,-0.3 0.550 101.0 128.2 78.8 8.6 16.4 57.5 15.8 72 73 A A E < + 0 0 9 -3,-1.5 16,-0.6 16,-0.2 2,-0.3 -0.742 29.4 167.9-103.5 149.2 15.1 54.0 14.9 73 74 A T E -LM 87 136C 75 63,-1.7 63,-2.9 -2,-0.3 2,-0.3 -0.981 14.1-157.2-158.3 153.3 12.9 51.7 16.9 74 75 A W E +L 86 0C 6 12,-1.9 12,-1.8 -2,-0.3 2,-0.3 -0.986 9.3 177.2-141.2 144.4 10.8 48.5 16.5 75 76 A S E +L 85 0C 84 59,-0.3 2,-0.3 -2,-0.3 10,-0.2 -0.981 11.8 179.2-146.9 135.6 7.8 46.8 18.1 76 77 A I E -L 84 0C 5 8,-2.2 8,-1.4 -2,-0.3 2,-0.4 -0.996 14.0-160.8-147.0 142.6 6.1 43.6 17.1 77 78 A S E -L 83 0C 42 -2,-0.3 260,-3.5 6,-0.2 6,-0.2 -0.939 13.6-155.6-121.2 145.7 3.3 41.2 18.1 78 79 A Y B > -P 336 0E 0 4,-2.3 3,-1.5 -2,-0.4 258,-0.2 -0.622 33.0-100.1-116.6 174.5 2.7 37.6 17.2 79 80 A G T 3 S+ 0 0 27 256,-1.4 256,-0.2 255,-0.5 257,-0.1 0.896 119.0 57.4 -58.9 -46.1 -0.2 35.2 16.9 80 81 A D T 3 S- 0 0 64 254,-2.0 -1,-0.3 255,-0.1 255,-0.1 0.471 120.9-107.6 -70.0 -0.3 0.5 33.5 20.3 81 82 A G S < S+ 0 0 52 -3,-1.5 -1,-0.1 1,-0.3 -2,-0.1 0.131 76.7 136.4 97.0 -19.2 0.2 37.0 21.9 82 83 A S + 0 0 4 252,-0.2 -4,-2.3 -5,-0.1 -1,-0.3 -0.012 27.8 174.5 -59.1 169.7 3.9 37.3 22.5 83 84 A S E +L 77 0C 51 -6,-0.2 29,-3.2 -3,-0.1 2,-0.3 -0.976 15.2 178.6-172.5 161.1 5.7 40.5 21.8 84 85 A S E +LN 76 111C 6 -8,-1.4 -8,-2.2 -2,-0.3 2,-0.3 -0.957 2.4 176.9-169.7 153.2 9.0 42.5 22.0 85 86 A S E +LN 75 110C 26 25,-1.3 24,-2.1 -2,-0.3 25,-1.4 -0.905 17.0 126.6-153.2-178.3 10.5 45.8 21.1 86 87 A G E -LN 74 108C 4 -12,-1.8 -12,-1.9 22,-0.3 22,-0.2 -0.985 53.9 -57.6 156.2-155.1 13.8 47.8 21.4 87 88 A D E -LN 73 107C 24 20,-1.1 20,-3.4 -2,-0.3 2,-0.4 -0.578 45.2-108.7-120.1-176.8 16.2 49.6 19.1 88 89 A V E - N 0 106C 0 -16,-0.6 -19,-1.3 -19,-0.5 2,-0.3 -0.924 21.7-178.4-126.2 139.2 18.3 48.8 16.1 89 90 A Y E -LN 68 105C 37 16,-2.1 16,-3.6 -2,-0.4 2,-0.5 -0.913 25.1-129.9-120.7 153.5 21.9 48.4 15.2 90 91 A T E +LN 67 104C 22 -23,-1.4 -23,-3.9 -2,-0.3 2,-0.3 -0.924 44.7 148.2-102.3 134.1 23.6 47.6 11.9 91 92 A D E - N 0 103C 2 12,-1.6 12,-1.2 -2,-0.5 2,-0.2 -0.969 50.0 -83.0-159.5 159.0 26.1 44.7 12.1 92 93 A T E - 0 0 28 -2,-0.3 -68,-2.9 10,-0.2 2,-0.4 -0.532 42.2-172.0 -72.2 134.6 27.6 41.8 10.2 93 94 A V E -HN 23 100C 0 7,-2.5 7,-3.5 -2,-0.2 2,-0.4 -1.000 5.9-172.3-134.0 132.3 25.6 38.6 10.1 94 95 A S E -HN 22 99C 17 -72,-1.6 -72,-2.2 -2,-0.4 2,-0.5 -0.991 3.4-172.6-128.3 131.0 26.6 35.2 8.7 95 96 A V E > S- N 0 98C 0 3,-2.6 3,-1.1 -2,-0.4 -74,-0.1 -0.906 77.2 -21.7-130.5 101.2 24.4 32.2 8.3 96 97 A G T 3 S- 0 0 25 -2,-0.5 -92,-2.1 -76,-0.3 74,-0.1 0.873 131.6 -44.5 69.1 39.9 26.0 28.9 7.3 97 98 A G T 3 S+ 0 0 61 1,-0.3 2,-0.6 -94,-0.2 -1,-0.3 0.019 111.0 124.5 96.3 -27.5 29.1 30.7 5.8 98 99 A L E < - 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