==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-NOV-09 3KKU . COMPND 2 MOLECULE: CRUZIPAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR R.S.FERREIRA,O.EIDAM,B.K.SHOICHET . 214 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9094.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 126 58.9 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 . 11 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 18 8.4 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 0.000 360.0 360.0 360.0 161.0 23.5 -25.4 -1.3 2 2 A P - 0 0 73 0, 0.0 169,-0.1 0, 0.0 3,-0.1 -0.234 360.0-117.0 -62.6 159.3 22.7 -21.6 -1.1 3 3 A A S S+ 0 0 50 1,-0.2 168,-3.5 167,-0.1 169,-0.4 0.808 96.3 16.1 -66.1 -29.7 21.6 -20.2 2.2 4 4 A A E +A 170 0A 53 166,-0.2 2,-0.3 167,-0.2 166,-0.2 -0.998 61.4 178.6-150.8 141.9 18.2 -19.2 0.8 5 5 A V E +A 169 0A 23 164,-2.4 164,-2.2 -2,-0.3 2,-0.3 -0.995 3.8 178.5-141.0 140.1 16.1 -20.1 -2.3 6 6 A D E > -A 168 0A 50 -2,-0.3 3,-1.6 162,-0.2 4,-0.5 -0.836 12.1-165.1-145.0 103.0 12.6 -18.9 -3.3 7 7 A W G > >S+ 0 0 10 160,-2.9 5,-1.9 -2,-0.3 3,-0.5 0.683 87.1 70.9 -65.9 -15.4 11.3 -20.3 -6.6 8 8 A R G > 5S+ 0 0 93 159,-0.2 3,-1.7 1,-0.2 -1,-0.3 0.870 92.1 58.3 -62.1 -35.8 8.6 -17.6 -6.6 9 9 A A G < 5S+ 0 0 90 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.743 101.5 56.1 -66.0 -22.7 11.4 -15.1 -7.3 10 10 A R G < 5S- 0 0 161 -3,-0.5 -1,-0.3 -4,-0.5 -2,-0.2 0.466 115.0-117.4 -82.9 -5.9 12.2 -17.1 -10.5 11 11 A G T < 5S+ 0 0 37 -3,-1.7 -3,-0.2 -4,-0.2 -2,-0.1 0.713 79.5 125.8 78.6 18.2 8.6 -16.8 -11.7 12 12 A A < + 0 0 0 -5,-1.9 2,-0.5 2,-0.1 27,-0.2 0.459 47.5 77.3 -93.3 -3.0 8.2 -20.6 -11.5 13 13 A V - 0 0 20 -6,-0.3 3,-0.1 -5,-0.2 20,-0.1 -0.927 69.2-137.1-118.9 127.9 5.1 -20.8 -9.3 14 14 A T - 0 0 7 -2,-0.5 3,-0.1 18,-0.2 -2,-0.1 -0.236 44.8 -71.7 -70.0 169.7 1.5 -20.3 -10.4 15 15 A A - 0 0 75 1,-0.1 2,-0.2 -2,-0.0 -1,-0.2 -0.157 60.7 -89.3 -56.5 152.6 -1.0 -18.3 -8.2 16 16 A V - 0 0 20 175,-0.2 170,-0.3 -3,-0.1 167,-0.1 -0.486 51.7-148.5 -64.6 131.5 -2.3 -19.9 -5.0 17 17 A K - 0 0 40 165,-0.5 168,-2.6 -2,-0.2 2,-0.4 -0.317 8.9-121.0-103.3-175.9 -5.4 -22.0 -5.8 18 18 A D B -I 184 0B 93 166,-0.2 166,-0.2 -2,-0.1 76,-0.1 -0.916 17.7-177.4-134.3 99.4 -8.6 -23.0 -3.9 19 19 A Q - 0 0 15 164,-2.7 165,-0.1 -2,-0.4 5,-0.1 0.746 28.7-169.8 -73.0 -21.4 -9.3 -26.7 -3.3 20 20 A G - 0 0 33 163,-0.4 2,-1.7 1,-0.2 75,-0.2 -0.278 55.6 -16.7 64.1-153.0 -12.7 -25.9 -1.7 21 21 A Q S S+ 0 0 155 73,-2.9 2,-0.3 2,-0.1 -1,-0.2 -0.402 112.0 95.5 -87.0 56.5 -14.7 -28.5 0.2 22 22 A a S S- 0 0 7 -2,-1.7 2,-1.9 73,-0.1 3,-0.2 -0.988 76.9-127.1-149.7 133.9 -12.8 -31.5 -1.4 23 23 A G + 0 0 29 40,-1.9 42,-0.4 -2,-0.3 3,-0.3 -0.389 69.4 123.4 -81.7 61.6 -9.9 -33.6 -0.2 24 24 A S >> + 0 0 0 -2,-1.9 4,-1.9 1,-0.2 3,-1.2 0.166 23.1 116.1-112.2 18.4 -8.0 -32.9 -3.4 25 25 A C H 3> S+ 0 0 13 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.830 71.9 63.3 -55.7 -35.6 -4.8 -31.4 -1.9 26 26 A W H 3> S+ 0 0 3 -3,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.887 106.0 45.2 -56.3 -39.1 -2.9 -34.4 -3.3 27 27 A A H <> S+ 0 0 0 -3,-1.2 4,-2.9 2,-0.2 5,-0.3 0.894 111.8 50.3 -74.3 -41.6 -3.8 -33.3 -6.8 28 28 A F H X S+ 0 0 17 -4,-1.9 4,-2.5 2,-0.2 5,-0.2 0.902 112.7 48.8 -61.6 -38.7 -3.0 -29.6 -6.1 29 29 A S H X S+ 0 0 3 -4,-2.8 4,-2.1 -5,-0.2 -2,-0.2 0.955 115.4 41.9 -64.4 -52.1 0.4 -30.7 -4.7 30 30 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.936 118.8 44.6 -63.9 -45.9 1.2 -32.9 -7.7 31 31 A I H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 -2,-0.2 0.906 110.4 53.7 -69.4 -38.7 -0.1 -30.5 -10.3 32 32 A G H X S+ 0 0 3 -4,-2.5 4,-2.0 -5,-0.3 -1,-0.2 0.919 109.4 50.6 -58.6 -40.7 1.6 -27.5 -8.7 33 33 A N H X S+ 0 0 0 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.934 110.3 48.2 -62.0 -43.6 4.8 -29.4 -8.9 34 34 A V H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.912 108.2 55.6 -63.7 -41.5 4.3 -30.2 -12.5 35 35 A E H X S+ 0 0 0 -4,-2.9 4,-2.0 1,-0.2 11,-0.3 0.925 110.8 44.2 -55.0 -46.9 3.5 -26.5 -13.3 36 36 A C H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.916 114.2 48.6 -68.2 -44.7 6.8 -25.4 -11.8 37 37 A Q H X S+ 0 0 23 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.895 109.1 54.0 -61.3 -37.8 8.8 -28.2 -13.5 38 38 A W H <>S+ 0 0 42 -4,-2.9 5,-0.8 1,-0.2 -2,-0.2 0.936 110.9 45.5 -64.4 -41.5 7.2 -27.4 -16.8 39 39 A F H >X5S+ 0 0 56 -4,-2.0 3,-1.8 -5,-0.2 4,-0.9 0.942 111.8 51.3 -61.9 -48.7 8.2 -23.7 -16.5 40 40 A L H 3<5S+ 0 0 48 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.773 99.4 66.1 -63.5 -24.7 11.8 -24.6 -15.4 41 41 A A T 3<5S- 0 0 50 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.234 131.6 -86.9 -82.4 11.1 12.1 -26.9 -18.5 42 42 A G T <45S+ 0 0 68 -3,-1.8 -2,-0.2 1,-0.3 -3,-0.2 0.798 89.7 116.4 95.9 32.4 11.9 -23.8 -20.7 43 43 A H S < + 0 0 4 35,-2.6 4,-0.7 -2,-0.2 35,-0.2 -0.655 32.4 170.5 -96.3 108.6 -5.5 -29.4 -14.3 50 50 A E H >> S+ 0 0 10 -2,-0.8 4,-2.6 1,-0.2 3,-0.5 0.845 85.0 64.3 -65.8 -35.5 -6.2 -30.8 -10.9 51 51 A Q H 3> S+ 0 0 2 38,-0.5 4,-3.0 1,-0.3 5,-0.4 0.851 90.8 64.0 -62.1 -34.8 -9.6 -31.9 -12.1 52 52 A M H 3> S+ 0 0 0 37,-0.4 4,-2.0 1,-0.2 5,-0.4 0.942 111.3 37.8 -50.3 -48.9 -7.9 -34.4 -14.5 53 53 A L H - 0 0 75 4,-2.6 3,-2.6 1,-0.3 5,-0.1 -0.047 28.6-133.5-126.7 35.5 -9.8 -41.4 -4.4 62 62 A G G > S- 0 0 12 -5,-0.4 3,-1.4 1,-0.3 -1,-0.3 -0.273 86.8 -1.8 60.7-131.8 -11.0 -38.0 -5.7 63 63 A a G 3 S+ 0 0 33 1,-0.3 -40,-1.9 33,-0.1 -1,-0.3 0.526 128.7 69.1 -73.1 -5.9 -12.3 -35.8 -3.0 64 64 A S G < S- 0 0 113 -3,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.382 113.5 -93.9 -93.2 2.1 -11.6 -38.6 -0.5 65 65 A G < - 0 0 19 -3,-1.4 -4,-2.6 -42,-0.4 -1,-0.3 -0.439 43.2-170.3 119.3 177.1 -7.9 -38.2 -0.8 66 66 A G - 0 0 27 -6,-0.2 2,-0.4 -5,-0.1 3,-0.1 -0.966 26.5 -96.3 176.4-177.0 -4.9 -39.6 -2.7 67 67 A L > - 0 0 76 -2,-0.3 4,-2.3 1,-0.1 3,-0.4 -0.994 17.5-137.0-129.5 136.0 -1.1 -39.6 -2.9 68 68 A M H > S+ 0 0 6 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.889 107.0 57.9 -56.3 -39.8 1.1 -37.4 -5.2 69 69 A N H > S+ 0 0 21 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.883 108.1 45.3 -61.6 -38.4 3.3 -40.5 -5.9 70 70 A N H > S+ 0 0 64 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.885 110.5 54.7 -69.8 -36.6 0.2 -42.4 -7.3 71 71 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.912 108.0 49.0 -60.5 -45.5 -0.9 -39.3 -9.3 72 72 A F H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.885 112.0 48.7 -63.7 -39.0 2.5 -39.1 -11.0 73 73 A E H X S+ 0 0 73 -4,-1.6 4,-3.1 -5,-0.2 5,-0.4 0.899 110.5 51.8 -66.1 -39.2 2.4 -42.8 -11.8 74 74 A W H X>S+ 0 0 23 -4,-2.6 4,-2.7 1,-0.2 5,-1.0 0.928 107.1 52.3 -61.8 -46.9 -1.2 -42.5 -13.2 75 75 A I H X5S+ 0 0 0 -4,-2.4 6,-2.5 3,-0.2 4,-0.9 0.939 118.3 36.6 -55.6 -47.6 -0.2 -39.6 -15.5 76 76 A V H <5S+ 0 0 43 -4,-1.8 4,-0.5 4,-0.2 -2,-0.2 0.938 126.1 35.2 -71.4 -48.5 2.7 -41.6 -17.0 77 77 A Q H <5S+ 0 0 128 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.816 132.6 23.6 -81.5 -31.6 1.1 -45.1 -17.1 78 78 A E H <5S+ 0 0 123 -4,-2.7 -3,-0.2 -5,-0.4 -2,-0.1 0.626 127.8 39.6-109.7 -18.5 -2.5 -44.2 -17.9 79 79 A N S >< + 0 0 0 1,-0.2 3,-2.3 3,-0.1 5,-0.1 0.242 48.8 111.4-104.1 10.0 -14.8 -30.0 -7.2 94 94 A G T 3 S+ 0 0 28 1,-0.3 -73,-2.9 2,-0.1 -1,-0.2 0.682 80.9 49.0 -62.2 -21.5 -14.9 -27.0 -4.9 95 95 A E T 3 S- 0 0 162 -3,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.236 126.4 -99.1 -98.8 11.2 -18.4 -28.0 -3.5 96 96 A G S < S+ 0 0 32 -3,-2.3 2,-0.6 1,-0.2 -2,-0.1 0.552 91.1 112.3 90.7 5.7 -17.3 -31.5 -3.0 97 97 A I - 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