==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 10-NOV-11 3UL5 . COMPND 2 MOLECULE: CANECYSTATIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHARUM OFFICINARUM; . AUTHOR N.F.VALADARES,H.M.PEREIRA,R.OLIVEIRA-SILVA,R.C.GARRATT . 324 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19974.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 82.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 141 43.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 47 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 3.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 63 19.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 0 0 0 0 0 0 0 0 0 0 0 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 1 0 0 0 1 0 2 1 0 0 4 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 23 A H > 0 0 93 0, 0.0 3,-1.3 0, 0.0 6,-0.2 0.000 360.0 360.0 360.0 155.0 20.6 -12.3 -8.7 2 24 A E T 3 + 0 0 54 1,-0.3 29,-0.3 30,-0.2 31,-0.1 0.347 360.0 65.1 -77.3 6.8 19.9 -14.2 -11.9 3 25 A N T 3 S+ 0 0 138 29,-0.1 2,-0.3 4,-0.0 -1,-0.3 0.526 72.5 106.5-105.3 -11.3 20.1 -17.5 -9.9 4 26 A D X> - 0 0 73 -3,-1.3 4,-1.8 1,-0.2 3,-0.6 -0.562 67.3-143.0 -67.8 127.3 17.1 -16.8 -7.7 5 27 A L H 3> S+ 0 0 111 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.859 98.3 62.6 -60.6 -37.0 14.2 -19.0 -8.9 6 28 A E H 3> S+ 0 0 138 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.872 107.1 44.2 -56.6 -38.6 11.7 -16.2 -8.2 7 29 A A H <> S+ 0 0 3 -3,-0.6 4,-1.8 -6,-0.2 -1,-0.2 0.902 111.4 52.7 -73.6 -41.8 13.4 -14.0 -10.8 8 30 A I H X S+ 0 0 29 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.862 105.0 55.0 -62.2 -39.5 13.7 -16.8 -13.3 9 31 A E H X S+ 0 0 93 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.862 108.0 49.9 -64.3 -34.8 10.0 -17.6 -13.1 10 32 A L H X S+ 0 0 16 -4,-1.0 4,-2.0 -5,-0.2 -1,-0.2 0.850 108.6 52.0 -70.9 -36.0 9.3 -14.0 -13.9 11 33 A A H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.847 107.2 53.2 -65.6 -35.5 11.6 -14.2 -16.9 12 34 A R H X S+ 0 0 120 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.885 107.3 52.4 -63.9 -39.4 9.7 -17.3 -18.0 13 35 A F H X S+ 0 0 33 -4,-1.6 4,-2.8 2,-0.2 -2,-0.2 0.900 107.2 52.1 -62.4 -42.6 6.6 -15.1 -17.8 14 36 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.941 111.6 45.4 -60.5 -49.0 8.2 -12.5 -20.0 15 37 A V H X S+ 0 0 5 -4,-2.1 4,-2.0 2,-0.2 11,-0.2 0.894 114.3 48.7 -62.4 -42.0 9.1 -15.0 -22.7 16 38 A A H X S+ 0 0 46 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.920 110.9 50.1 -65.4 -45.3 5.7 -16.6 -22.5 17 39 A E H X S+ 0 0 67 -4,-2.8 4,-2.3 1,-0.2 5,-0.2 0.898 110.1 50.8 -58.7 -42.0 3.8 -13.3 -22.7 18 40 A H H X S+ 0 0 35 -4,-2.3 4,-2.1 -5,-0.2 6,-0.5 0.887 111.1 48.8 -65.5 -38.3 5.9 -12.3 -25.7 19 41 A N H X S+ 0 0 42 -4,-2.0 4,-1.8 4,-0.2 -2,-0.2 0.891 112.2 48.4 -65.4 -41.7 5.1 -15.6 -27.4 20 42 A S H < S+ 0 0 91 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.904 118.3 39.1 -65.5 -42.0 1.4 -15.2 -26.8 21 43 A K H < S+ 0 0 146 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.802 133.4 18.0 -80.6 -31.1 1.2 -11.6 -28.0 22 44 A T H < S- 0 0 74 -4,-2.1 -3,-0.2 -5,-0.2 -2,-0.2 0.410 89.3-123.1-126.0 0.2 3.6 -11.8 -31.0 23 45 A N < + 0 0 133 -4,-1.8 -4,-0.2 -5,-0.2 -3,-0.1 0.905 51.2 160.9 52.5 43.7 4.0 -15.5 -32.0 24 46 A A - 0 0 31 -6,-0.5 111,-0.3 -9,-0.1 -5,-0.1 0.677 38.6-142.5 -71.7 -20.2 7.7 -15.0 -31.5 25 47 A M + 0 0 136 1,-0.2 2,-0.3 -6,-0.2 110,-0.3 0.911 43.7 153.9 59.8 44.9 8.4 -18.7 -31.2 26 48 A L - 0 0 11 -11,-0.2 2,-0.5 108,-0.1 -1,-0.2 -0.810 34.6-150.0-105.8 146.4 11.1 -18.2 -28.5 27 49 A E E -A 133 0A 121 106,-1.9 106,-2.8 -2,-0.3 2,-0.0 -0.971 24.9-116.8-116.0 125.3 12.1 -20.7 -25.9 28 50 A F E +A 132 0A 28 -2,-0.5 104,-0.2 104,-0.2 3,-0.1 -0.343 39.4 166.6 -55.8 128.7 13.5 -19.5 -22.5 29 51 A E E - 0 0 61 102,-2.3 2,-0.3 1,-0.3 103,-0.2 0.748 56.5 -26.0-110.7 -53.6 17.1 -20.6 -22.1 30 52 A R E -A 131 0A 139 101,-1.9 101,-2.8 -19,-0.1 2,-0.7 -0.990 46.3-119.8-161.1 157.4 18.5 -18.7 -19.2 31 53 A L E +A 130 0A 13 -29,-0.3 99,-0.2 -2,-0.3 3,-0.1 -0.899 33.3 170.9 -99.7 114.2 18.3 -15.5 -17.1 32 54 A V E + 0 0 60 97,-2.3 2,-0.3 -2,-0.7 -30,-0.2 0.739 60.8 24.6-101.4 -27.7 21.6 -13.7 -17.4 33 55 A K E -A 129 0A 117 96,-1.5 96,-2.6 -32,-0.1 2,-0.4 -0.994 61.3-171.6-144.4 137.4 21.0 -10.3 -15.8 34 56 A V E +A 128 0A 19 -2,-0.3 2,-0.3 94,-0.2 94,-0.2 -0.978 5.9 177.0-130.4 138.4 18.5 -9.0 -13.2 35 57 A R E -A 127 0A 127 92,-1.4 92,-2.8 -2,-0.4 2,-0.6 -0.962 12.1-158.2-141.6 125.6 17.6 -5.6 -11.9 36 58 A H E -A 126 0A 95 -2,-0.3 2,-0.7 90,-0.2 90,-0.2 -0.897 5.5-171.3-107.2 119.3 14.9 -4.8 -9.4 37 59 A Q E -A 125 0A 88 88,-2.0 88,-3.4 -2,-0.6 2,-0.2 -0.926 16.6-143.8-110.7 111.4 13.5 -1.3 -9.2 38 60 A V E -A 124 0A 116 -2,-0.7 2,-0.5 86,-0.2 86,-0.2 -0.518 14.5-165.6 -70.2 132.8 11.2 -0.7 -6.3 39 61 A V E +A 123 0A 27 84,-3.2 84,-3.0 -2,-0.2 2,-0.3 -0.983 17.8 158.4-125.0 120.4 8.3 1.6 -7.1 40 62 A A E +A 122 0A 20 -2,-0.5 28,-1.2 82,-0.2 29,-0.4 -0.930 26.6 88.5-145.7 114.9 6.2 3.1 -4.2 41 63 A G E -AB 121 67A 4 80,-2.7 80,-2.6 -2,-0.3 2,-0.4 -0.953 61.6 -88.6-175.7-167.3 4.1 6.2 -4.5 42 64 A T E -AB 120 66A 22 24,-2.9 24,-1.5 -2,-0.3 2,-0.8 -0.996 20.1-148.2-134.9 127.3 0.8 7.9 -5.2 43 65 A M E -AB 119 65A 26 76,-3.2 76,-2.2 -2,-0.4 2,-0.4 -0.856 21.8-155.8 -94.1 108.8 -0.5 9.2 -8.6 44 66 A H E -AB 118 64A 8 20,-3.1 20,-2.3 -2,-0.8 2,-0.6 -0.723 7.1-163.3 -89.0 130.8 -2.7 12.2 -7.8 45 67 A H E -AB 117 63A 44 72,-2.8 72,-1.1 -2,-0.4 2,-0.4 -0.960 15.2-179.7-112.5 117.2 -5.3 13.1 -10.4 46 68 A F E -AB 116 62A 2 16,-2.6 16,-3.3 -2,-0.6 2,-0.7 -0.957 26.1-155.6-120.9 132.6 -6.7 16.7 -9.9 47 69 A T E -AB 115 61A 11 68,-2.0 67,-2.6 -2,-0.4 68,-1.5 -0.933 32.2-172.3 -96.9 117.6 -9.3 18.6 -11.8 48 70 A V E -AB 113 60A 0 12,-3.4 12,-2.7 -2,-0.7 2,-0.5 -0.899 22.3-143.2-117.4 140.4 -8.3 22.2 -11.0 49 71 A Q E +AB 112 59A 41 63,-3.2 62,-2.6 -2,-0.4 63,-1.6 -0.895 28.2 177.6-100.1 127.1 -9.9 25.5 -11.7 50 72 A V E -AB 110 58A 0 8,-2.8 8,-2.2 -2,-0.5 2,-0.5 -0.818 25.9-129.0-122.9 163.4 -7.6 28.3 -12.6 51 73 A K E -AB 109 57A 22 58,-2.4 58,-2.3 -2,-0.3 6,-0.2 -0.962 20.6-161.0-111.7 129.9 -7.9 32.0 -13.6 52 74 A E - 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