==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-MAY-11 3S3R . COMPND 2 MOLECULE: CATHEPSIN B-LIKE PEPTIDASE (C01 FAMILY); . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA MANSONI; . AUTHOR P.REZACOVA,A.JILKOVA,J.BRYNDA,M.HORN,M.MARES . 759 7 18 17 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34805.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 466 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 2.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 139 18.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.8 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 . 2 0.3 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 . 68 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 131 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.1 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 0 0 3 0 1 2 3 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 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 0 PARALLEL BRIDGES PER LADDER . 17 3 1 1 5 0 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 3 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 70 A V 0 0 189 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -48.8 0.5 12.7 4.2 2 71 A E - 0 0 147 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.052 360.0 -51.8-117.2-157.7 2.8 11.2 1.6 3 72 A I - 0 0 35 -2,-0.0 -1,-0.1 2,-0.0 4,-0.1 -0.777 48.8-137.9 -89.7 118.9 4.8 8.2 0.5 4 73 A P - 0 0 56 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.312 22.6-116.8 -65.1 157.7 7.1 6.7 3.1 5 74 A S S S+ 0 0 94 1,-0.2 2,-0.3 205,-0.0 -2,-0.0 0.800 102.9 27.7 -69.0 -25.9 10.5 5.6 2.0 6 75 A S + 0 0 58 203,-0.1 2,-0.3 2,-0.0 203,-0.2 -0.991 67.3 169.6-135.3 147.7 9.4 2.1 2.9 7 76 A F E -A 208 0A 27 201,-3.2 201,-2.6 -2,-0.3 2,-0.4 -0.987 10.2-171.5-152.5 145.3 6.0 0.3 3.0 8 77 A D E >> -A 207 0A 12 -2,-0.3 3,-1.2 199,-0.2 4,-0.9 -0.929 18.0-150.5-142.7 116.1 4.9 -3.3 3.4 9 78 A S H >> S+ 0 0 0 197,-2.3 4,-2.1 -2,-0.4 3,-0.8 0.841 99.0 59.8 -54.8 -38.0 1.2 -4.5 2.9 10 79 A R H 34 S+ 0 0 25 1,-0.2 -1,-0.3 2,-0.2 6,-0.1 0.868 104.5 52.4 -55.5 -37.0 1.7 -7.3 5.4 11 80 A K H <4 S+ 0 0 55 -3,-1.2 440,-0.5 1,-0.2 -1,-0.2 0.732 111.7 43.3 -73.2 -22.6 2.6 -4.7 8.0 12 81 A K H << S+ 0 0 35 -4,-0.9 -2,-0.2 -3,-0.8 -1,-0.2 0.846 128.4 24.6 -91.6 -36.1 -0.5 -2.6 7.5 13 82 A W >< + 0 0 6 -4,-2.1 3,-1.1 1,-0.1 -1,-0.2 -0.596 66.0 153.8-125.3 68.7 -3.1 -5.3 7.3 14 83 A P T 3 S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 0.741 70.3 68.4 -77.1 -13.8 -1.7 -8.3 9.2 15 84 A R T 3 S+ 0 0 23 1,-0.1 2,-1.4 -3,-0.1 3,-0.1 0.769 82.6 83.7 -62.8 -29.4 -5.2 -9.6 9.9 16 85 A a X> - 0 0 2 -3,-1.1 3,-1.5 1,-0.2 4,-0.6 -0.630 64.6-173.3 -82.3 91.1 -5.4 -10.2 6.2 17 86 A K T 34 S+ 0 0 123 -2,-1.4 3,-0.3 1,-0.3 4,-0.2 0.727 74.6 67.8 -65.1 -24.6 -3.7 -13.6 6.0 18 87 A S T >4 S+ 0 0 21 1,-0.2 3,-1.4 2,-0.2 -1,-0.3 0.813 88.7 66.3 -64.4 -31.0 -3.7 -13.8 2.2 19 88 A I T <4 S+ 0 0 1 -3,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.932 104.9 42.6 -57.5 -44.7 -1.2 -10.9 2.0 20 89 A A T 3< S+ 0 0 47 -4,-0.6 2,-0.4 -3,-0.3 -1,-0.3 0.404 94.2 112.1 -81.4 2.4 1.5 -13.0 3.6 21 90 A T < - 0 0 53 -3,-1.4 2,-0.5 -4,-0.2 -3,-0.0 -0.636 50.9-160.1 -84.8 131.4 0.6 -16.2 1.6 22 91 A I - 0 0 24 -2,-0.4 203,-0.3 200,-0.0 2,-0.1 -0.949 15.4-161.9-108.3 125.5 2.9 -17.6 -1.1 23 92 A R - 0 0 24 -2,-0.5 201,-2.8 198,-0.5 2,-0.4 -0.456 13.6-133.8-100.9 173.0 1.3 -19.8 -3.7 24 93 A D B -I 223 0B 12 199,-0.2 199,-0.2 -2,-0.1 82,-0.1 -0.955 7.0-166.8-132.8 116.3 2.5 -22.4 -6.2 25 94 A Q - 0 0 6 197,-2.0 5,-0.3 -2,-0.4 198,-0.1 0.584 34.1-156.2 -79.3 -10.4 1.3 -22.3 -9.8 26 95 A S - 0 0 2 196,-0.2 2,-2.8 83,-0.2 -1,-0.2 -0.088 53.5 -20.7 67.1-165.0 2.7 -25.8 -10.4 27 96 A R S S+ 0 0 43 80,-0.3 98,-2.7 2,-0.1 2,-0.3 -0.389 116.8 91.0 -75.9 67.4 3.7 -27.2 -13.9 28 97 A b S S- 0 0 6 -2,-2.8 2,-0.8 96,-0.2 3,-0.1 -0.967 81.1-124.6-161.9 142.1 1.4 -24.7 -15.6 29 98 A G + 0 0 13 43,-1.8 3,-0.5 -2,-0.3 46,-0.2 -0.240 65.9 128.3 -89.0 46.9 1.9 -21.2 -16.9 30 99 A S >> + 0 0 0 -2,-0.8 4,-2.0 -5,-0.3 3,-1.4 0.162 23.0 117.6 -94.7 19.0 -0.8 -19.7 -14.8 31 100 A C H 3> S+ 0 0 0 1,-0.3 4,-2.2 2,-0.2 5,-0.4 0.913 73.5 58.7 -48.9 -48.9 1.2 -16.8 -13.2 32 101 A W H 3> S+ 0 0 1 -3,-0.5 4,-0.6 1,-0.3 -1,-0.3 0.816 109.2 43.9 -50.4 -35.6 -1.2 -14.4 -14.9 33 102 A A H <> S+ 0 0 0 -3,-1.4 4,-2.8 2,-0.2 -1,-0.3 0.868 112.0 51.9 -83.2 -35.8 -4.1 -15.9 -13.0 34 103 A F H X S+ 0 0 4 -4,-2.0 4,-3.7 2,-0.2 5,-0.3 0.951 106.8 49.6 -66.9 -54.2 -2.4 -16.2 -9.6 35 104 A G H X S+ 0 0 0 -4,-2.2 4,-1.5 167,-0.3 -1,-0.2 0.804 114.4 51.6 -56.8 -27.3 -1.2 -12.6 -9.3 36 105 A A H X S+ 0 0 0 -4,-0.6 4,-2.1 -5,-0.4 -2,-0.2 0.992 114.0 37.5 -68.8 -65.1 -4.8 -11.8 -10.2 37 106 A V H X S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.2 19,-0.4 0.820 116.9 54.8 -61.4 -32.8 -6.5 -14.0 -7.6 38 107 A E H X S+ 0 0 4 -4,-3.7 4,-2.6 2,-0.2 -1,-0.2 0.956 110.7 42.9 -61.4 -53.7 -3.8 -13.2 -5.0 39 108 A A H X S+ 0 0 0 -4,-1.5 4,-2.4 -5,-0.3 -2,-0.2 0.849 115.6 51.5 -63.2 -31.7 -4.2 -9.4 -5.3 40 109 A M H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.828 109.1 48.4 -74.8 -37.0 -8.0 -9.8 -5.3 41 110 A S H X S+ 0 0 0 -4,-1.9 4,-1.7 -5,-0.2 13,-0.3 0.920 114.5 47.0 -71.3 -43.4 -8.1 -12.0 -2.2 42 111 A D H X S+ 0 0 1 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.923 114.9 46.6 -56.0 -47.3 -5.8 -9.4 -0.5 43 112 A R H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 210,-0.3 0.766 108.2 53.6 -77.0 -27.7 -8.0 -6.5 -1.7 44 113 A S H X S+ 0 0 2 -4,-2.1 4,-1.3 2,-0.2 8,-0.5 0.901 113.4 45.4 -68.1 -42.8 -11.3 -8.1 -0.8 45 114 A a H <>S+ 0 0 1 -4,-1.7 5,-1.5 -5,-0.2 7,-0.3 0.922 119.0 41.5 -60.8 -49.0 -10.0 -8.6 2.8 46 115 A I H ><5S+ 0 0 16 -4,-2.4 3,-1.5 1,-0.2 -2,-0.2 0.954 115.1 47.8 -65.8 -51.3 -8.5 -5.1 2.9 47 116 A Q H 3<5S+ 0 0 33 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.713 108.8 51.3 -73.8 -23.2 -11.4 -3.2 1.3 48 117 A S T ><5S- 0 0 21 -4,-1.3 3,-1.2 -5,-0.2 -1,-0.3 0.223 116.4-109.0 -95.4 12.5 -14.3 -4.7 3.3 49 118 A G T < 5S- 0 0 45 -3,-1.5 -3,-0.2 1,-0.2 -2,-0.1 0.619 78.8 -47.5 69.6 14.8 -12.5 -3.9 6.6 50 119 A G T 3 - 0 0 0 33,-2.8 4,-1.5 1,-0.2 5,-0.2 -0.620 20.2-165.9 -84.6 115.6 -9.6 -19.9 -7.0 58 127 A A H > S+ 0 0 2 -2,-0.6 4,-3.1 34,-0.4 -1,-0.2 0.907 93.8 51.9 -57.0 -42.0 -6.8 -19.7 -9.4 59 128 A V H > S+ 0 0 9 43,-0.4 4,-2.8 2,-0.2 5,-0.5 0.880 101.1 59.3 -68.9 -38.4 -8.4 -22.5 -11.4 60 129 A D H > S+ 0 0 1 42,-0.4 4,-2.4 1,-0.2 5,-0.4 0.972 117.5 33.3 -48.2 -57.3 -11.8 -20.9 -11.7 61 130 A L H X S+ 0 0 0 -4,-1.5 4,-1.7 1,-0.2 -2,-0.2 0.921 117.1 54.8 -66.4 -47.7 -10.1 -17.9 -13.5 62 131 A L H < S+ 0 0 5 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.874 122.9 25.7 -54.9 -42.9 -7.5 -19.9 -15.3 63 132 A S H < S+ 0 0 22 -4,-2.8 67,-0.2 -5,-0.2 -1,-0.2 0.747 124.4 44.7 -97.3 -27.1 -10.0 -22.3 -16.9 64 133 A c H < S+ 0 0 9 -4,-2.4 2,-0.8 -5,-0.5 -3,-0.2 0.752 83.3 94.0 -95.6 -24.7 -13.2 -20.3 -17.1 65 134 A d >< - 0 0 12 -4,-1.7 3,-0.7 -5,-0.4 6,-0.2 -0.588 52.3-173.4 -70.8 112.3 -12.1 -16.9 -18.4 66 135 A E T 3 S+ 0 0 194 -2,-0.8 3,-0.2 1,-0.2 -1,-0.2 0.551 79.9 45.8 -83.9 -11.4 -12.6 -17.2 -22.2 67 136 A S T 3 S+ 0 0 83 1,-0.1 -1,-0.2 12,-0.1 3,-0.1 0.044 88.6 89.7-118.6 26.7 -11.0 -13.9 -23.1 68 137 A d S < S- 0 0 1 -3,-0.7 8,-1.9 1,-0.2 2,-0.5 0.215 92.7-106.6-111.3 11.4 -7.9 -14.2 -20.9 69 138 A G B -K 75 0D 36 6,-0.3 6,-0.2 -3,-0.2 -1,-0.2 -0.876 66.6 -21.6 110.0-128.9 -5.5 -15.9 -23.2 70 139 A L > - 0 0 50 4,-3.9 3,-2.1 -2,-0.5 2,-0.3 0.059 67.3-136.8-125.8 18.1 -4.2 -19.4 -23.3 71 140 A G G > S+ 0 0 8 1,-0.3 3,-1.7 3,-0.2 -1,-0.3 -0.404 90.9 8.9 66.4-119.1 -4.6 -20.9 -19.8 72 141 A b G 3 S+ 0 0 2 -2,-0.3 -43,-1.8 1,-0.3 -1,-0.3 0.652 130.8 62.8 -71.0 -9.7 -1.6 -22.9 -18.8 73 142 A E G < S- 0 0 85 -3,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.380 122.7 -64.3 -94.7 -0.6 0.0 -21.4 -21.9 74 143 A G < - 0 0 0 -3,-1.7 -4,-3.9 -45,-0.2 2,-0.3 -0.100 50.3-140.8 125.9 141.6 -0.2 -17.8 -20.8 75 144 A G B -K 69 0D 0 -6,-0.2 2,-0.4 -46,-0.2 -6,-0.3 -0.842 16.7-112.0-136.7 167.6 -2.7 -15.1 -20.1 76 145 A I > - 0 0 49 -8,-1.9 4,-1.1 -2,-0.3 -9,-0.1 -0.807 19.7-151.8-100.3 131.4 -3.7 -11.4 -20.3 77 146 A L H > S+ 0 0 6 -2,-0.4 4,-1.4 2,-0.2 5,-0.2 0.940 88.0 53.3 -71.7 -46.9 -3.7 -9.3 -17.1 78 147 A G H > S+ 0 0 23 1,-0.2 4,-1.7 2,-0.2 3,-0.4 0.912 109.8 45.6 -57.1 -56.1 -6.4 -6.7 -18.0 79 148 A P H > S+ 0 0 34 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.825 105.1 64.2 -57.7 -32.9 -9.2 -9.1 -19.0 80 149 A A H X S+ 0 0 0 -4,-1.1 4,-1.4 1,-0.2 -2,-0.2 0.917 107.6 40.9 -54.4 -47.4 -8.4 -11.3 -15.9 81 150 A W H X S+ 0 0 0 -4,-1.4 4,-1.4 -3,-0.4 -1,-0.2 0.822 111.9 55.5 -75.1 -31.3 -9.5 -8.4 -13.7 82 151 A D H X S+ 0 0 84 -4,-1.7 4,-2.6 2,-0.2 5,-0.4 0.838 105.0 54.4 -64.6 -33.9 -12.4 -7.6 -16.0 83 152 A Y H X>S+ 0 0 23 -4,-2.5 5,-2.6 1,-0.2 4,-1.6 0.881 103.5 55.8 -67.2 -39.8 -13.5 -11.2 -15.5 84 153 A W H <5S+ 0 0 0 -4,-1.4 65,-0.8 3,-0.2 -1,-0.2 0.886 113.0 42.3 -58.6 -39.3 -13.4 -10.6 -11.8 85 154 A V H <5S+ 0 0 38 -4,-1.4 -2,-0.2 63,-0.2 -1,-0.1 0.981 124.8 28.1 -75.2 -57.8 -15.8 -7.6 -12.2 86 155 A K H <5S+ 0 0 164 -4,-2.6 -3,-0.2 1,-0.1 -2,-0.1 0.931 140.5 16.2 -71.8 -45.9 -18.4 -8.9 -14.7 87 156 A E T <5S- 0 0 86 -4,-1.6 -3,-0.2 -5,-0.4 -2,-0.1 0.761 94.2-150.0-104.7 -32.5 -18.3 -12.6 -14.0 88 157 A G < - 0 0 0 -5,-2.6 2,-0.4 -6,-0.2 60,-0.3 0.038 12.5 -99.3 80.9 166.0 -16.6 -12.9 -10.6 89 158 A I B -L 147 0E 0 58,-2.7 58,-2.1 -5,-0.2 -31,-0.1 -0.993 24.9-136.7-131.6 135.4 -14.4 -15.7 -9.1 90 159 A V - 0 0 0 -2,-0.4 -33,-2.8 56,-0.2 2,-0.2 -0.194 35.1 -88.3 -78.8 174.9 -15.3 -18.5 -6.7 91 160 A T B +J 56 0C 12 -35,-0.3 11,-2.5 54,-0.1 -35,-0.3 -0.490 52.5 153.5 -82.4 156.3 -13.3 -19.6 -3.7 92 161 A G - 0 0 1 -37,-2.8 -34,-0.4 9,-0.2 8,-0.2 -0.612 21.4-161.1 175.9 122.4 -10.6 -22.3 -4.0 93 162 A S - 0 0 6 6,-2.3 11,-3.1 1,-0.2 -35,-0.2 0.054 43.3 -64.7 -86.2-157.3 -7.4 -23.1 -2.1 94 163 A S >> - 0 0 38 9,-0.2 4,-1.4 -37,-0.1 3,-1.1 -0.376 49.0 -99.1 -90.3 171.9 -4.5 -25.2 -3.2 95 164 A K T 34 S+ 0 0 74 11,-0.6 3,-0.5 1,-0.2 -2,-0.1 0.913 121.9 44.6 -55.5 -50.6 -4.4 -29.0 -4.0 96 165 A E T 34 S+ 0 0 72 1,-0.2 -1,-0.2 10,-0.2 0, 0.0 0.336 113.5 51.9 -85.5 6.6 -2.9 -30.1 -0.7 97 166 A N T <4 S- 0 0 112 -3,-1.1 -1,-0.2 7,-0.1 -2,-0.2 0.543 84.6-163.3-108.4 -18.1 -5.3 -27.8 1.2 98 167 A H < + 0 0 107 -4,-1.4 2,-0.2 -3,-0.5 -3,-0.1 0.553 37.7 138.8 55.8 17.0 -8.4 -29.1 -0.6 99 168 A A + 0 0 46 -5,-0.4 -6,-2.3 3,-0.1 -1,-0.1 -0.501 34.8 17.6-100.2 160.6 -10.6 -26.1 0.5 100 169 A G S S- 0 0 14 -8,-0.2 35,-0.3 -2,-0.2 -8,-0.2 -0.075 96.5 -53.0 82.2-177.6 -13.3 -23.9 -1.1 101 170 A e S S+ 0 0 0 1,-0.2 34,-2.5 33,-0.1 -9,-0.2 0.940 126.9 10.3 -61.9 -53.9 -15.4 -24.3 -4.2 102 171 A E S S- 0 0 13 -11,-2.5 -42,-0.4 32,-0.2 -43,-0.4 -0.664 79.5-167.7-134.2 74.9 -12.8 -25.1 -6.9 103 172 A P - 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