==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-JUN-09 3I06 . COMPND 2 MOLECULE: CRUZIPAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR R.S.FERREIRA,B.K.SHOICHET,J.H.MCKERROW . 214 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9099.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 59.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 19.6 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 12 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 18.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.4 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 1 0 0 0 2 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 . 2 1 2 0 4 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 1 A A 0 0 103 0, 0.0 126,-0.1 0, 0.0 127,-0.0 0.000 360.0 360.0 360.0 157.6 23.4 -25.4 -1.1 2 2 A P - 0 0 72 0, 0.0 169,-0.1 0, 0.0 3,-0.1 -0.212 360.0-115.0 -61.1 158.7 22.7 -21.7 -1.0 3 3 A A S S+ 0 0 52 1,-0.2 168,-3.2 167,-0.1 169,-0.4 0.831 95.2 10.6 -63.5 -33.8 21.6 -20.1 2.2 4 4 A A E +A 170 0A 51 166,-0.2 2,-0.3 167,-0.2 166,-0.2 -0.996 61.2 178.4-150.8 144.7 18.2 -19.2 0.7 5 5 A V E -A 169 0A 24 164,-2.3 164,-2.1 -2,-0.3 2,-0.3 -0.996 4.4-180.0-143.5 142.8 16.1 -20.0 -2.3 6 6 A D E > -A 168 0A 49 -2,-0.3 3,-1.7 162,-0.2 4,-0.4 -0.831 12.5-163.5-146.7 105.5 12.6 -18.9 -3.4 7 7 A W G > >S+ 0 0 11 160,-2.7 5,-1.7 -2,-0.3 3,-0.8 0.695 87.2 72.2 -65.8 -15.5 11.3 -20.2 -6.7 8 8 A R G > 5S+ 0 0 94 1,-0.2 3,-1.6 159,-0.2 -1,-0.3 0.865 90.2 60.0 -60.0 -35.8 8.6 -17.6 -6.7 9 9 A A G < 5S+ 0 0 92 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.736 100.9 55.8 -66.6 -20.5 11.4 -15.1 -7.5 10 10 A R G < 5S- 0 0 158 -3,-0.8 -1,-0.3 -4,-0.4 -2,-0.2 0.463 114.5-117.2 -84.2 -5.7 12.1 -17.1 -10.7 11 11 A G T < 5S+ 0 0 38 -3,-1.6 -3,-0.2 -4,-0.3 -2,-0.1 0.709 79.0 126.3 78.4 17.7 8.5 -16.8 -11.8 12 12 A A < + 0 0 0 -5,-1.7 2,-0.5 2,-0.1 27,-0.2 0.455 47.2 78.8 -92.6 -1.4 8.2 -20.5 -11.6 13 13 A V - 0 0 19 -6,-0.2 3,-0.1 -5,-0.2 20,-0.1 -0.915 69.2-136.8-119.1 127.7 5.1 -20.8 -9.4 14 14 A T - 0 0 7 -2,-0.5 3,-0.1 18,-0.2 -2,-0.1 -0.253 44.5 -74.9 -70.9 166.9 1.4 -20.3 -10.5 15 15 A A - 0 0 68 1,-0.1 2,-0.2 171,-0.0 -1,-0.2 -0.203 60.9 -87.7 -56.2 154.3 -1.0 -18.3 -8.4 16 16 A V - 0 0 22 175,-0.2 170,-0.3 -3,-0.1 167,-0.1 -0.458 50.9-147.1 -67.2 134.4 -2.3 -20.0 -5.2 17 17 A K - 0 0 45 165,-0.4 168,-2.5 -2,-0.2 2,-0.5 -0.334 8.4-122.2-101.8-179.1 -5.4 -22.0 -6.0 18 18 A D B -I 184 0B 95 166,-0.2 166,-0.2 -2,-0.1 76,-0.1 -0.944 17.0-176.6-132.8 99.7 -8.6 -22.9 -4.1 19 19 A Q - 0 0 14 164,-2.6 3,-0.2 -2,-0.5 5,-0.2 0.718 28.0-169.7 -72.6 -21.2 -9.4 -26.6 -3.5 20 20 A G - 0 0 34 163,-0.3 2,-1.3 1,-0.2 -1,-0.2 -0.256 55.9 -17.7 63.5-151.3 -12.7 -25.8 -1.8 21 21 A Q S S+ 0 0 151 73,-2.9 2,-0.4 2,-0.1 -1,-0.2 -0.353 111.3 96.9 -88.4 43.7 -14.7 -28.5 -0.1 22 22 A a S S- 0 0 7 -2,-1.3 2,-1.8 -3,-0.2 3,-0.2 -0.992 77.5-127.0-131.1 138.3 -12.9 -31.4 -1.7 23 23 A G + 0 0 28 40,-1.8 3,-0.3 -2,-0.4 42,-0.3 -0.282 68.9 125.6 -83.5 57.3 -10.0 -33.4 -0.3 24 24 A S >> + 0 0 0 -2,-1.8 4,-2.0 1,-0.2 3,-1.4 0.190 21.3 117.5-105.3 15.5 -8.0 -32.8 -3.4 25 25 A C H 3> S+ 0 0 14 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.856 72.9 60.4 -52.7 -36.0 -4.8 -31.3 -1.9 26 26 A W H 3> S+ 0 0 3 -3,-0.3 4,-2.1 1,-0.2 -1,-0.3 0.843 106.2 47.6 -61.2 -36.9 -2.8 -34.3 -3.2 27 27 A A H <> S+ 0 0 0 -3,-1.4 4,-2.7 2,-0.2 5,-0.3 0.888 111.4 49.0 -71.4 -44.4 -3.8 -33.2 -6.8 28 28 A F H X S+ 0 0 17 -4,-2.0 4,-2.5 2,-0.2 5,-0.2 0.911 112.6 49.3 -63.5 -36.7 -3.0 -29.5 -6.2 29 29 A S H X S+ 0 0 3 -4,-2.7 4,-2.1 -5,-0.2 -2,-0.2 0.956 115.8 42.2 -65.0 -49.1 0.4 -30.6 -4.7 30 30 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 182,-0.2 0.936 118.7 43.7 -65.7 -49.2 1.2 -32.9 -7.7 31 31 A I H X S+ 0 0 0 -4,-2.7 4,-2.9 2,-0.2 5,-0.2 0.910 111.1 53.8 -68.2 -40.0 -0.1 -30.5 -10.4 32 32 A G H X S+ 0 0 3 -4,-2.5 4,-1.9 -5,-0.3 -1,-0.2 0.922 108.8 50.6 -60.8 -39.4 1.6 -27.5 -8.8 33 33 A N H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.926 111.0 48.4 -59.4 -45.9 4.9 -29.4 -8.9 34 34 A V H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.3 0.923 107.5 55.4 -60.9 -43.1 4.3 -30.2 -12.6 35 35 A E H X S+ 0 0 0 -4,-2.9 4,-2.0 1,-0.2 11,-0.3 0.920 111.1 44.7 -55.0 -46.1 3.5 -26.6 -13.4 36 36 A C H X S+ 0 0 0 -4,-1.9 4,-2.5 -5,-0.2 -1,-0.2 0.931 113.7 48.3 -65.9 -46.9 6.8 -25.4 -11.9 37 37 A Q H X S+ 0 0 24 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.891 109.4 53.6 -61.5 -39.0 8.9 -28.2 -13.6 38 38 A W H <>S+ 0 0 41 -4,-2.9 5,-0.7 2,-0.2 -2,-0.2 0.943 111.3 46.2 -64.2 -42.3 7.2 -27.4 -17.0 39 39 A F H >X5S+ 0 0 57 -4,-2.0 3,-1.7 -5,-0.3 4,-0.9 0.952 112.2 49.9 -60.0 -49.9 8.2 -23.7 -16.6 40 40 A L H 3<5S+ 0 0 49 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.797 100.3 66.2 -63.7 -24.5 11.8 -24.6 -15.5 41 41 A A T 3<5S- 0 0 48 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.175 130.9 -86.1 -83.5 15.7 12.1 -27.0 -18.5 42 42 A G T <45S+ 0 0 67 -3,-1.7 -2,-0.2 1,-0.3 -3,-0.2 0.814 90.6 112.9 91.4 35.4 11.9 -24.0 -20.9 43 43 A H S < + 0 0 3 35,-2.6 4,-0.7 -2,-0.2 35,-0.2 -0.670 31.5 171.0 -97.2 111.2 -5.5 -29.5 -14.4 50 50 A E H >> S+ 0 0 16 -2,-0.8 4,-2.5 1,-0.2 3,-0.6 0.836 84.5 64.4 -67.9 -37.8 -6.1 -30.8 -10.9 51 51 A Q H 3> S+ 0 0 1 38,-0.5 4,-3.1 1,-0.3 5,-0.4 0.855 90.6 64.7 -61.1 -33.2 -9.6 -32.1 -12.1 52 52 A M H 3> S+ 0 0 0 37,-0.4 4,-1.9 1,-0.2 5,-0.3 0.921 111.2 37.1 -51.0 -50.4 -7.9 -34.5 -14.5 53 53 A L H - 0 0 73 4,-2.3 3,-2.6 1,-0.3 5,-0.1 -0.085 29.3-135.3-124.5 34.0 -9.7 -41.3 -4.2 62 62 A G G > S- 0 0 12 -5,-0.4 3,-1.4 1,-0.3 -1,-0.3 -0.224 85.7 -2.1 60.3-130.1 -10.9 -38.1 -5.6 63 63 A a G 3 S+ 0 0 34 1,-0.3 -40,-1.8 -9,-0.1 -1,-0.3 0.520 128.7 69.1 -75.3 -3.1 -12.3 -35.7 -2.9 64 64 A S G < S- 0 0 111 -3,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.484 114.0 -91.0 -93.0 -4.2 -11.6 -38.4 -0.3 65 65 A G < - 0 0 21 -3,-1.4 -4,-2.3 -42,-0.3 -1,-0.3 -0.641 44.8-175.1 123.7-179.4 -7.8 -38.1 -0.6 66 66 A G - 0 0 28 -6,-0.2 2,-0.4 -2,-0.2 3,-0.1 -0.968 26.6 -96.1 169.2-176.7 -4.8 -39.5 -2.5 67 67 A L > - 0 0 74 -2,-0.3 4,-2.2 1,-0.1 3,-0.5 -0.999 16.7-135.9-134.0 136.7 -1.0 -39.4 -2.8 68 68 A M H > S+ 0 0 5 -2,-0.4 4,-2.6 1,-0.3 5,-0.2 0.870 106.1 58.7 -57.5 -38.9 1.2 -37.4 -5.2 69 69 A N H > S+ 0 0 24 1,-0.2 4,-1.5 2,-0.2 -1,-0.3 0.886 108.1 45.3 -65.3 -37.7 3.3 -40.4 -5.9 70 70 A N H > S+ 0 0 65 -3,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.899 110.4 54.3 -67.9 -37.3 0.3 -42.3 -7.2 71 71 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.899 107.4 50.5 -61.0 -44.0 -0.8 -39.3 -9.2 72 72 A F H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.880 111.1 48.5 -63.5 -39.1 2.6 -39.1 -10.9 73 73 A E H X S+ 0 0 69 -4,-1.5 4,-3.1 -5,-0.2 5,-0.4 0.890 109.8 52.5 -67.2 -40.8 2.4 -42.8 -11.8 74 74 A W H X>S+ 0 0 24 -4,-2.5 4,-2.6 1,-0.2 5,-1.1 0.930 107.0 52.7 -59.4 -45.0 -1.1 -42.4 -13.2 75 75 A I H X5S+ 0 0 0 -4,-2.3 6,-2.4 1,-0.2 4,-0.8 0.933 118.0 36.1 -54.8 -51.8 -0.1 -39.6 -15.4 76 76 A V H <5S+ 0 0 43 -4,-1.7 4,-0.4 4,-0.2 -2,-0.2 0.926 126.6 34.8 -68.2 -47.4 2.7 -41.6 -16.9 77 77 A Q H <5S+ 0 0 129 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.793 132.1 23.8 -83.9 -36.0 1.2 -45.0 -17.0 78 78 A E H <5S+ 0 0 130 -4,-2.6 -3,-0.2 -5,-0.4 -2,-0.1 0.604 127.9 40.2-105.1 -20.2 -2.5 -44.3 -17.8 79 79 A N S >< + 0 0 0 1,-0.2 3,-2.3 3,-0.1 5,-0.1 0.273 50.6 110.5-104.2 9.3 -14.9 -30.0 -7.4 94 94 A G T 3 S+ 0 0 29 1,-0.3 -73,-2.9 2,-0.1 -1,-0.2 0.696 81.4 48.1 -61.9 -24.1 -15.0 -26.9 -5.1 95 95 A E T 3 S- 0 0 169 -3,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.256 127.8 -97.2 -98.4 13.0 -18.4 -27.8 -3.7 96 96 A G S < S+ 0 0 30 -3,-2.3 2,-0.6 1,-0.2 -2,-0.1 0.474 91.2 112.5 90.4 4.6 -17.3 -31.3 -3.1 97 97 A I - 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0 0 84 100,-2.7 2,-0.3 -2,-0.3 101,-0.1 0.527 68.8 -38.3-109.7 -11.2 8.1 -39.1 -18.1 114 114 A G E -B 213 0A 19 99,-0.9 99,-2.6 -33,-0.1 2,-0.3 -0.957 56.4-111.2 177.2-168.3 8.4 -40.0 -14.5 115 115 A H E -B 212 0A 28 97,-0.3 2,-0.4 -2,-0.3 97,-0.3 -0.973 16.3-130.9-150.6 159.2 8.9 -38.7 -11.0 116 116 A V E -B 211 0A 48 95,-3.0 95,-2.1 -2,-0.3 2,-0.5 -0.885 7.6-152.1-108.2 146.0 11.6 -38.8 -8.3 117 117 A E E -B 210 0A 117 -2,-0.4 93,-0.2 93,-0.2 91,-0.0 -0.980 25.1-141.6-116.0 126.6 11.1 -39.6 -4.6 118 118 A L - 0 0 23 91,-2.6 91,-0.4 -2,-0.5 7,-0.1 -0.506 22.4 -87.8 -92.7 158.4 13.7 -37.9 -2.5 119 119 A P - 0 0 58 0, 0.0 2,-2.2 0, 0.0 -1,-0.1 -0.270 41.8-108.3 -60.7 153.2 15.5 -39.1 0.6 120 120 A Q S S+ 0 0 110 87,-0.1 2,-0.3 4,-0.1 87,-0.1 -0.464 86.5 107.8 -81.9 67.4 13.9 -38.5 4.0 121 121 A D > - 0 0 59 -2,-2.2 4,-2.5 85,-0.2 5,-0.2 -0.920 62.4-148.8-151.3 114.3 16.5 -35.8 4.8 122 122 A E H > S+ 0 0 17 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.837 99.5 53.7 -58.9 -39.1 15.7 -32.1 4.9 123 123 A A H > S+ 0 0 63 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.913 111.1 44.4 -62.5 -45.1 19.2 -31.2 3.9 124 124 A Q H > S+ 0 0 101 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.886 112.6 52.3 -68.2 -36.1 19.1 -33.4 0.8 125 125 A I H X S+ 0 0 1 -4,-2.5 4,-2.9 2,-0.2 5,-0.2 0.938 111.3 47.7 -60.4 -47.5 15.6 -32.2 -0.1 126 126 A A H X S+ 0 0 3 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.912 110.9 50.9 -60.7 -43.0 16.8 -28.6 0.2 127 127 A A H X S+ 0 0 46 -4,-2.3 4,-1.0 2,-0.2 -1,-0.2 0.893 112.8 45.9 -64.4 -40.1 19.8 -29.3 -2.0 128 128 A W H >X S+ 0 0 56 -4,-2.3 4,-3.1 1,-0.2 3,-0.6 0.950 113.8 48.7 -64.6 -46.2 17.7 -30.9 -4.6 129 129 A L H 3X S+ 0 0 0 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.871 103.9 60.9 -59.6 -41.3 15.2 -28.1 -4.5 130 130 A A H 3< S+ 0 0 19 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.851 119.6 26.5 -57.2 -35.3 17.9 -25.5 -4.8 131 131 A V H << S+ 0 0 110 -4,-1.0 -2,-0.2 -3,-0.6 -1,-0.2 0.851 132.7 30.5 -91.0 -43.0 19.0 -26.9 -8.1 132 132 A N H < S- 0 0 64 -4,-3.1 -3,-0.2 1,-0.3 -2,-0.2 0.584 101.6-115.4-108.8 -12.9 15.8 -28.5 -9.6 133 133 A G < + 0 0 0 -4,-1.9 -1,-0.3 -5,-0.4 -2,-0.1 -0.557 57.9 0.9 112.0-173.9 12.8 -26.6 -8.3 134 134 A P - 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