==== 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 3S3Q . 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 . 254 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12130.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 60.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 17.7 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 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 . 19 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 0 0 1 0 0 1 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 5 2 0 1 1 0 2 0 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 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 70 A V 0 0 112 0, 0.0 2,-0.4 0, 0.0 163,-0.1 0.000 360.0 360.0 360.0 140.2 3.6 -10.4 2.2 2 71 A E - 0 0 177 1,-0.0 0, 0.0 162,-0.0 0, 0.0 -0.653 360.0-135.2 -79.1 132.1 3.3 -7.9 -0.6 3 72 A I - 0 0 31 -2,-0.4 2,-0.1 2,-0.0 4,-0.1 -0.764 17.5-131.4 -91.2 127.2 4.2 -4.4 0.4 4 73 A P - 0 0 52 0, 0.0 -1,-0.0 0, 0.0 3,-0.0 -0.398 21.2-114.7 -72.9 153.6 1.7 -1.7 -0.8 5 74 A S S S+ 0 0 93 -2,-0.1 2,-0.3 1,-0.1 -2,-0.0 0.744 102.1 24.9 -63.0 -20.4 3.1 1.4 -2.5 6 75 A S + 0 0 67 203,-0.1 2,-0.3 2,-0.0 203,-0.2 -0.984 64.8 175.8-141.5 151.4 1.7 3.4 0.5 7 76 A F E -A 208 0A 23 201,-2.6 201,-2.2 -2,-0.3 2,-0.4 -0.962 6.1-175.9-154.4 141.7 0.9 2.7 4.1 8 77 A D E >> -A 207 0A 25 -2,-0.3 4,-1.7 199,-0.2 3,-1.3 -0.921 17.5-154.8-141.2 111.7 -0.3 4.8 7.0 9 78 A S H 3> S+ 0 0 0 197,-2.7 4,-2.1 -2,-0.4 198,-0.1 0.786 96.2 63.0 -55.5 -27.7 -0.7 3.3 10.5 10 79 A R H 34 S+ 0 0 68 1,-0.2 -1,-0.3 2,-0.2 10,-0.1 0.868 108.2 41.3 -64.9 -34.7 -3.3 6.1 11.3 11 80 A K H <4 S+ 0 0 163 -3,-1.3 -2,-0.2 1,-0.1 -1,-0.2 0.771 114.1 51.4 -83.8 -30.1 -5.6 4.7 8.5 12 81 A K H < S+ 0 0 101 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.1 0.889 125.7 21.8 -73.9 -40.5 -5.0 1.0 9.3 13 82 A W S >< S+ 0 0 43 -4,-2.1 3,-2.0 -5,-0.2 6,-0.2 -0.462 70.0 156.3-127.1 61.5 -5.8 1.2 13.1 14 83 A P T 3 + 0 0 82 0, 0.0 -1,-0.1 0, 0.0 6,-0.1 0.674 68.1 68.5 -73.1 -15.6 -7.9 4.4 13.5 15 84 A R T 3 S+ 0 0 184 -3,-0.1 2,-1.2 1,-0.1 3,-0.1 0.746 82.2 84.8 -67.6 -24.0 -9.5 3.1 16.8 16 85 A a X - 0 0 8 -3,-2.0 3,-1.4 1,-0.2 4,-0.4 -0.675 67.1-167.8 -85.2 97.9 -6.0 3.5 18.3 17 86 A K T 3 S+ 0 0 133 -2,-1.2 3,-0.4 1,-0.3 4,-0.2 0.698 76.4 64.9 -65.1 -22.0 -6.1 7.2 19.3 18 87 A S T > S+ 0 0 4 1,-0.2 3,-1.5 2,-0.2 -1,-0.3 0.798 86.9 71.3 -70.6 -28.0 -2.4 7.5 20.1 19 88 A I T < S+ 0 0 1 -3,-1.4 -1,-0.2 1,-0.3 -9,-0.2 0.876 101.6 42.2 -59.6 -40.6 -1.3 6.8 16.4 20 89 A A T 3 S+ 0 0 60 -4,-0.4 -1,-0.3 -3,-0.4 2,-0.2 0.412 93.2 114.2 -85.5 2.1 -2.5 10.2 15.1 21 90 A T < - 0 0 40 -3,-1.5 2,-0.5 -4,-0.2 -3,-0.0 -0.525 51.4-158.7 -78.4 136.1 -1.2 12.1 18.1 22 91 A I - 0 0 27 -2,-0.2 203,-0.2 200,-0.0 2,-0.2 -0.990 16.0-166.0-111.1 126.4 1.7 14.6 17.7 23 92 A R - 0 0 25 -2,-0.5 201,-2.4 198,-0.4 2,-0.4 -0.452 12.6-134.2-103.6 175.6 3.6 15.2 21.0 24 93 A D B -I 223 0B 13 199,-0.3 199,-0.2 -2,-0.2 82,-0.1 -0.956 6.5-161.3-138.8 118.1 6.1 17.9 22.0 25 94 A Q - 0 0 8 197,-2.6 5,-0.1 -2,-0.4 198,-0.1 0.664 33.1-160.4 -63.4 -22.3 9.4 17.3 23.9 26 95 A S - 0 0 4 196,-0.3 2,-1.8 83,-0.2 -1,-0.2 -0.336 59.7 -18.8 65.5-151.5 9.5 21.0 24.9 27 96 A R S S+ 0 0 51 80,-0.3 98,-3.2 2,-0.1 2,-0.3 -0.467 117.4 91.7 -87.7 66.6 12.9 22.4 26.0 28 97 A b S S- 0 0 7 -2,-1.8 2,-2.0 96,-0.2 3,-0.2 -0.952 79.4-125.4-161.3 132.8 14.4 18.9 26.7 29 98 A G + 0 0 21 43,-2.3 3,-0.4 -2,-0.3 45,-0.3 -0.304 66.5 130.0 -78.2 55.6 16.4 16.4 24.5 30 99 A S >> + 0 0 0 -2,-2.0 4,-2.1 1,-0.2 3,-1.3 0.210 21.5 116.8 -99.7 13.2 13.8 13.7 25.3 31 100 A C H 3> S+ 0 0 16 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.860 72.6 60.3 -45.3 -42.5 13.2 12.6 21.7 32 101 A W H 3> S+ 0 0 5 -3,-0.4 4,-0.9 1,-0.2 -1,-0.3 0.861 110.4 40.7 -56.6 -37.7 14.6 9.2 22.5 33 102 A A H <> S+ 0 0 0 -3,-1.3 4,-2.7 2,-0.2 -1,-0.2 0.790 114.4 51.4 -83.4 -30.9 11.8 8.8 25.1 34 103 A F H X S+ 0 0 5 -4,-2.1 4,-2.8 2,-0.2 5,-0.3 0.963 107.9 50.5 -71.5 -52.6 9.0 10.3 23.0 35 104 A G H X S+ 0 0 2 -4,-2.8 4,-1.8 167,-0.3 -1,-0.2 0.881 115.9 46.9 -48.6 -40.1 9.7 8.1 20.0 36 105 A A H X S+ 0 0 0 -4,-0.9 4,-3.1 -5,-0.3 5,-0.2 0.988 114.0 41.5 -68.3 -60.7 9.6 5.2 22.4 37 106 A V H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 19,-0.5 0.818 115.7 52.8 -62.4 -29.7 6.4 5.9 24.5 38 107 A E H X S+ 0 0 4 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.949 113.7 41.0 -66.6 -51.6 4.6 7.0 21.3 39 108 A A H X S+ 0 0 0 -4,-1.8 4,-2.9 -5,-0.3 -2,-0.2 0.868 115.8 51.9 -66.6 -37.2 5.4 3.8 19.4 40 109 A M H X S+ 0 0 0 -4,-3.1 4,-2.8 2,-0.2 -1,-0.2 0.903 109.7 49.4 -64.6 -39.5 4.7 1.8 22.6 41 110 A S H X S+ 0 0 0 -4,-2.3 4,-1.7 -5,-0.2 13,-0.3 0.956 113.9 45.4 -61.5 -51.3 1.3 3.5 23.0 42 111 A D H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 3,-0.2 0.942 116.7 45.3 -55.5 -53.4 0.4 2.7 19.4 43 112 A R H X S+ 0 0 0 -4,-2.9 4,-3.1 2,-0.2 5,-0.3 0.867 106.5 57.4 -63.3 -41.4 1.6 -0.9 19.6 44 113 A S H X S+ 0 0 2 -4,-2.8 4,-0.5 -5,-0.2 8,-0.5 0.882 115.2 40.4 -57.2 -37.5 -0.0 -1.6 23.0 45 114 A a H ><>S+ 0 0 0 -4,-1.7 5,-2.8 -3,-0.2 3,-0.6 0.947 117.3 46.2 -73.4 -54.0 -3.3 -0.6 21.3 46 115 A I H ><5S+ 0 0 21 -4,-3.0 3,-1.3 1,-0.2 -2,-0.2 0.943 116.2 44.7 -54.1 -49.3 -2.7 -2.3 17.9 47 116 A Q H 3<5S+ 0 0 28 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.623 111.9 52.1 -79.5 -12.1 -1.5 -5.6 19.4 48 117 A S T X<5S- 0 0 31 -3,-0.6 3,-1.4 -4,-0.5 -1,-0.3 0.202 114.8-110.3-103.7 11.1 -4.2 -5.8 22.1 49 118 A G T < 5S- 0 0 74 -3,-1.3 -3,-0.2 1,-0.3 -2,-0.1 0.801 77.3 -52.7 64.3 28.9 -7.1 -5.4 19.5 50 119 A G T 3 - 0 0 0 33,-3.2 4,-1.5 -2,-0.2 5,-0.2 -0.477 25.7-167.9 -73.4 113.6 3.9 8.8 30.1 58 127 A A H > S+ 0 0 4 -2,-0.5 4,-2.8 34,-0.4 5,-0.2 0.897 89.9 54.3 -58.9 -42.3 7.0 10.3 28.5 59 128 A V H > S+ 0 0 13 43,-0.4 4,-2.7 2,-0.2 5,-0.3 0.854 101.9 56.4 -67.9 -35.8 8.1 11.7 31.9 60 129 A D H > S+ 0 0 0 42,-0.3 4,-2.2 2,-0.2 5,-0.3 0.969 115.4 37.5 -57.6 -53.5 8.0 8.2 33.6 61 130 A L H X S+ 0 0 0 -4,-1.5 4,-1.7 1,-0.2 -2,-0.2 0.926 119.0 49.2 -64.3 -45.1 10.4 6.8 31.0 62 131 A L H < S+ 0 0 5 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.882 121.4 33.5 -59.6 -41.8 12.5 9.9 30.8 63 132 A S H < S+ 0 0 22 -4,-2.7 67,-0.3 -5,-0.2 -1,-0.2 0.735 124.0 38.9 -92.6 -27.0 12.9 10.4 34.5 64 133 A c H < S+ 0 0 19 -4,-2.2 2,-1.0 -5,-0.3 -3,-0.2 0.670 83.7 95.3-104.2 -22.3 13.0 6.8 35.8 65 134 A d >< - 0 0 14 -4,-1.7 3,-0.8 -5,-0.3 6,-0.2 -0.635 47.8-177.6 -75.3 105.5 15.1 4.8 33.3 66 135 A E T 3 S+ 0 0 192 -2,-1.0 3,-0.4 1,-0.2 -1,-0.2 0.716 80.4 48.9 -73.8 -24.4 18.6 4.8 34.8 67 136 A S T 3 S+ 0 0 93 1,-0.2 -1,-0.2 12,-0.1 13,-0.1 0.358 88.9 86.5 -97.4 6.9 20.2 2.9 31.9 68 137 A d S < S- 0 0 0 -3,-0.8 8,-1.8 1,-0.2 2,-0.4 0.364 95.3-108.7 -93.6 3.9 18.7 5.0 29.1 69 138 A G B -K 75 0D 35 -3,-0.4 6,-0.2 6,-0.2 -1,-0.2 -0.873 66.0 -19.8 113.3-139.8 21.3 7.8 29.0 70 139 A L S > S- 0 0 116 4,-2.8 3,-2.3 -2,-0.4 2,-0.2 0.046 70.2-138.9-109.6 23.6 21.3 11.4 30.1 71 140 A G G > S+ 0 0 7 1,-0.3 3,-2.0 2,-0.2 -1,-0.3 -0.362 89.1 11.7 65.0-119.9 17.6 12.3 30.3 72 141 A b G 3 S+ 0 0 2 1,-0.3 -43,-2.3 -2,-0.2 -1,-0.3 0.642 127.8 62.4 -66.2 -13.3 17.0 15.7 28.8 73 142 A E G < S- 0 0 157 -3,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.321 123.4 -77.8 -94.2 8.9 20.6 15.6 27.5 74 143 A G < - 0 0 22 -3,-2.0 -4,-2.8 -45,-0.3 -1,-0.3 -0.142 49.0-140.9 113.8 157.4 19.8 12.6 25.3 75 144 A G B -K 69 0D 33 -6,-0.2 2,-0.4 -5,-0.2 -6,-0.2 -0.654 15.5-101.9-144.8-170.4 19.2 8.9 25.4 76 145 A I > - 0 0 88 -8,-1.8 4,-0.9 -2,-0.2 -2,-0.0 -0.986 17.9-148.2-134.3 128.3 19.6 5.4 24.1 77 146 A L H > S+ 0 0 9 -2,-0.4 4,-2.1 1,-0.2 3,-0.4 0.885 89.7 56.4 -73.0 -44.6 16.9 3.4 22.3 78 147 A G H > S+ 0 0 25 1,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.944 110.0 44.9 -54.5 -55.2 17.6 -0.2 23.3 79 148 A P H > S+ 0 0 31 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.761 108.5 59.9 -59.3 -25.9 17.5 0.4 27.0 80 149 A A H X S+ 0 0 0 -4,-0.9 4,-1.5 -3,-0.4 -2,-0.2 0.936 109.9 40.8 -68.4 -45.3 14.3 2.5 26.5 81 150 A W H X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.831 113.5 54.6 -70.6 -31.5 12.5 -0.5 25.0 82 151 A D H X S+ 0 0 90 -4,-2.1 4,-2.9 -5,-0.2 5,-0.2 0.864 105.5 52.9 -66.0 -39.5 14.1 -2.9 27.7 83 152 A Y H X>S+ 0 0 20 -4,-1.8 5,-2.4 2,-0.2 4,-1.8 0.874 107.2 52.5 -64.2 -40.7 12.7 -0.6 30.5 84 153 A W H <5S+ 0 0 0 -4,-1.5 65,-1.5 3,-0.2 -1,-0.2 0.884 113.5 43.7 -61.5 -41.7 9.2 -0.9 28.9 85 154 A V H <5S+ 0 0 37 -4,-1.7 -2,-0.2 63,-0.3 -1,-0.2 0.929 126.0 30.0 -68.4 -46.5 9.5 -4.7 28.9 86 155 A K H <5S+ 0 0 154 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.2 0.971 139.1 13.7 -83.6 -55.7 11.0 -5.1 32.4 87 156 A E T <5S- 0 0 69 -4,-1.8 -3,-0.2 -5,-0.2 -4,-0.1 0.780 94.2-147.8 -90.9 -32.6 9.6 -2.1 34.5 88 157 A G < - 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0 0 29 0, 0.0 -9,-0.2 0, 0.0 -8,-0.2 -0.243 41.5 -83.7 -64.2 159.9 1.4 14.0 32.6 104 173 A Y - 0 0 10 -11,-2.5 -6,-0.2 1,-0.1 -11,-0.1 -0.408 32.2-145.7 -69.8 133.4 4.5 15.7 31.0 105 174 A P S S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 -11,-0.1 0.646 71.6 79.5 -74.0 -12.2 5.8 18.6 33.2 106 175 A F S S- 0 0 26 -82,-0.1 -11,-0.6 -81,-0.1 -10,-0.2 -0.770 73.6-124.6-112.6 142.2 6.9 20.9 30.3 107 176 A P - 0 0 43 0, 0.0 -80,-0.3 0, 0.0 -1,-0.1 -0.317 33.2 -91.7 -83.5 157.9 4.9 23.2 28.1 108 177 A K + 0 0 45 -82,-0.1 2,-0.3 -2,-0.1 115,-0.0 -0.345 50.3 170.0 -61.4 146.0 4.6 23.3 24.3 109 178 A f - 0 0 0 8,-0.2 2,-0.5 -2,-0.0 -83,-0.2 -0.978 37.7 -92.3-156.1 157.1 7.1 25.6 22.5 110 179 A E B -m 119 0F 7 8,-2.8 10,-2.9 -2,-0.3 2,-0.9 -0.664 29.1-150.3 -82.9 128.7 8.3 26.3 19.0 111 180 A H S S- 0 0 10 -2,-0.5 3,-0.1 112,-0.4 -1,-0.1 -0.779 70.3 -47.4-101.1 93.1 11.3 24.4 17.7 112 181 A H S S+ 0 0 109 -2,-0.9 2,-0.3 1,-0.2 -1,-0.2 0.844 120.5 89.0 51.9 40.7 13.2 26.6 15.2 113 182 A T S S- 0 0 26 114,-0.0 2,-0.2 2,-0.0 -1,-0.2 -0.976 80.9 -92.8-158.9 162.8 10.0 27.3 13.3 114 183 A K + 0 0 192 -2,-0.3 2,-0.3 112,-0.1 -3,-0.1 -0.540 59.1 104.0 -88.0 148.3 7.2 29.9 13.4 115 184 A G S S- 0 0 47 -2,-0.2 -5,-0.1 2,-0.2 -2,-0.0 -0.986 72.7 -65.9 170.6-169.9 3.9 29.6 15.3 116 185 A K S S+ 0 0 136 -2,-0.3 -1,-0.1 -7,-0.1 -2,-0.0 0.575 96.7 81.2 -81.0 -18.0 1.5 30.3 18.2 117 186 A Y S S- 0 0 49 1,-0.1 -2,-0.2 -8,-0.0 -8,-0.2 -0.563 93.8 -90.4 -86.7 158.1 3.6 28.8 21.0 118 187 A P - 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