==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-MAY-09 3HD3 . COMPND 2 MOLECULE: CRUZIPAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR I.D.KERR,M.DEBNATH,L.S.BRINEN . 429 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17308.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 60.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 18 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 18.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 2 0 0 0 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 2 4 2 6 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 . 2 0 0 0 0 0 0 2 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 0.000 360.0 360.0 360.0 156.7 5.8 -18.8 8.3 2 2 A P - 0 0 47 0, 0.0 3,-0.1 0, 0.0 169,-0.1 -0.225 360.0-120.1 -58.8 153.0 4.7 -17.1 11.6 3 3 A A S S+ 0 0 32 1,-0.2 168,-3.3 273,-0.2 169,-0.5 0.773 95.2 9.0 -60.5 -32.6 1.4 -15.3 11.5 4 4 A A E -A 170 0A 18 271,-0.3 2,-0.3 166,-0.2 166,-0.2 -0.990 62.4-178.5-153.5 144.3 3.2 -12.1 12.5 5 5 A V E -A 169 0A 13 164,-2.2 164,-2.1 -2,-0.3 2,-0.3 -0.990 4.3-179.5-142.5 143.7 6.8 -10.8 12.8 6 6 A D E > -A 168 0A 32 -2,-0.3 3,-1.2 162,-0.2 4,-0.3 -0.793 9.0-168.2-148.5 99.7 8.1 -7.4 13.9 7 7 A W G > >S+ 0 0 9 160,-3.0 5,-2.0 -2,-0.3 3,-1.3 0.739 84.6 70.5 -63.2 -20.9 11.9 -7.1 13.8 8 8 A R G > 5S+ 0 0 84 159,-0.3 3,-1.5 1,-0.2 -1,-0.3 0.889 93.6 57.5 -61.2 -36.8 11.7 -3.8 15.7 9 9 A A G < 5S+ 0 0 11 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.560 101.1 55.6 -72.6 -9.9 10.6 -5.8 18.8 10 10 A R G < 5S- 0 0 87 -3,-1.3 366,-1.2 -4,-0.3 -1,-0.3 0.458 118.8-111.4 -94.1 -5.0 13.8 -7.9 18.7 11 11 A G T < 5S+ 0 0 24 -3,-1.5 -3,-0.2 -4,-0.4 -2,-0.1 0.683 82.0 125.6 82.9 22.9 15.8 -4.7 18.8 12 12 A A < + 0 0 0 -5,-2.0 2,-0.4 155,-0.1 27,-0.2 0.427 49.2 74.8 -96.7 -2.1 17.0 -5.2 15.2 13 13 A V - 0 0 19 -6,-0.2 3,-0.1 -5,-0.2 20,-0.1 -0.939 69.7-135.8-121.8 130.5 16.1 -1.8 13.7 14 14 A T - 0 0 5 -2,-0.4 3,-0.1 18,-0.2 -2,-0.1 -0.296 44.5 -72.8 -73.4 169.6 17.8 1.6 14.1 15 15 A A - 0 0 76 1,-0.1 -1,-0.2 -2,-0.0 2,-0.2 -0.154 59.6 -88.5 -59.2 152.8 15.9 4.8 14.7 16 16 A V - 0 0 23 175,-0.2 170,-0.2 -3,-0.1 167,-0.1 -0.451 49.7-153.6 -64.6 134.9 14.0 6.4 11.8 17 17 A K - 0 0 23 165,-0.4 168,-2.4 168,-0.2 2,-0.4 -0.408 10.4-122.3-105.6-176.5 16.2 8.8 9.8 18 18 A D B -I 184 0B 85 166,-0.2 166,-0.2 -2,-0.1 3,-0.1 -0.920 14.0-173.0-136.3 106.6 15.6 11.9 7.7 19 19 A Q > - 0 0 16 164,-2.8 3,-1.2 -2,-0.4 5,-0.2 0.596 31.4-162.5 -70.7 -13.4 16.7 12.0 4.1 20 20 A G T 3 - 0 0 32 163,-0.3 -1,-0.2 1,-0.2 75,-0.2 -0.307 57.6 -25.0 61.8-141.2 15.7 15.7 3.9 21 21 A Q T 3 S+ 0 0 161 73,-3.1 2,-0.4 -3,-0.1 -1,-0.2 0.170 111.8 102.8 -92.3 12.8 15.2 17.3 0.5 22 22 A a S < S- 0 0 3 -3,-1.2 2,-1.4 72,-0.1 3,-0.2 -0.827 74.6-130.6 -98.4 138.2 17.6 14.8 -1.3 23 23 A G + 0 0 29 40,-1.3 3,-0.4 -2,-0.4 42,-0.4 -0.238 68.8 124.9 -76.6 48.0 16.3 11.8 -3.4 24 24 A S >> + 0 0 0 -2,-1.4 3,-1.6 -5,-0.2 4,-1.6 0.116 21.4 121.8 -98.5 18.9 18.6 9.5 -1.5 25 25 A C H 3> + 0 0 15 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.850 69.4 61.6 -47.5 -43.4 15.8 7.0 -0.4 26 26 A W H 3> S+ 0 0 2 -3,-0.4 4,-2.2 1,-0.2 -1,-0.3 0.822 103.1 49.6 -52.7 -37.7 17.6 4.2 -2.1 27 27 A A H <> S+ 0 0 0 -3,-1.6 4,-2.9 2,-0.2 5,-0.3 0.882 110.5 49.3 -74.8 -38.8 20.6 4.7 0.2 28 28 A F H X S+ 0 0 13 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.906 111.7 50.4 -66.1 -40.7 18.4 4.7 3.4 29 29 A S H X S+ 0 0 2 -4,-2.7 4,-2.0 -5,-0.2 -2,-0.2 0.954 115.4 41.7 -58.7 -50.5 16.7 1.5 2.1 30 30 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 182,-0.2 0.936 117.5 45.7 -63.6 -47.9 20.0 -0.2 1.5 31 31 A I H X S+ 0 0 0 -4,-2.9 4,-3.3 2,-0.2 5,-0.2 0.896 110.4 53.3 -65.8 -40.6 21.7 1.0 4.7 32 32 A G H X S+ 0 0 3 -4,-2.5 4,-2.0 -5,-0.3 -1,-0.2 0.902 109.8 50.0 -59.9 -42.6 18.8 0.2 6.9 33 33 A N H X S+ 0 0 0 -4,-2.0 4,-2.7 -5,-0.2 -2,-0.2 0.929 111.9 46.6 -59.2 -48.4 18.8 -3.3 5.5 34 34 A V H X S+ 0 0 0 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.911 108.4 56.4 -61.6 -42.8 22.6 -3.6 6.2 35 35 A E H X S+ 0 0 1 -4,-3.3 4,-2.1 1,-0.2 11,-0.3 0.930 112.6 41.8 -52.7 -46.6 22.1 -2.2 9.7 36 36 A C H X S+ 0 0 0 -4,-2.0 4,-2.6 -5,-0.2 -1,-0.2 0.912 114.0 50.4 -69.7 -44.9 19.6 -4.9 10.4 37 37 A Q H X S+ 0 0 20 -4,-2.7 4,-1.1 2,-0.2 -2,-0.2 0.895 109.9 51.3 -62.2 -40.3 21.5 -7.7 8.8 38 38 A W H ><>S+ 0 0 32 -4,-3.0 5,-0.8 2,-0.2 3,-0.7 0.939 111.0 47.9 -61.7 -47.2 24.7 -6.8 10.7 39 39 A F H >X5S+ 0 0 4 -4,-2.1 3,-2.0 -5,-0.3 4,-1.0 0.930 109.6 52.5 -56.4 -45.9 22.9 -6.9 13.9 40 40 A L H 3<5S+ 0 0 43 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.658 97.2 67.3 -71.1 -16.1 21.3 -10.2 13.1 41 41 A A T <<5S- 0 0 49 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.346 131.5 -89.2 -78.2 2.9 24.8 -11.6 12.3 42 42 A G T <45S+ 0 0 64 -3,-2.0 -2,-0.2 1,-0.3 -3,-0.2 0.797 88.2 123.5 96.0 34.5 25.5 -11.2 16.1 43 43 A H << - 0 0 61 -4,-1.0 -1,-0.3 -5,-0.8 3,-0.1 -0.895 68.7 -87.8-123.2 153.0 26.8 -7.6 16.3 44 44 A P - 0 0 71 0, 0.0 2,-0.1 0, 0.0 330,-0.1 -0.314 55.0 -94.8 -55.4 137.1 25.7 -4.6 18.3 45 45 A L - 0 0 67 329,-0.2 2,-0.4 -34,-0.1 -9,-0.1 -0.385 54.7-175.2 -55.3 123.4 23.1 -2.5 16.6 46 46 A T - 0 0 37 -11,-0.3 2,-0.4 -2,-0.1 -32,-0.1 -0.995 28.5-126.7-134.0 130.8 25.0 0.3 14.7 47 47 A N - 0 0 76 -2,-0.4 39,-2.2 -12,-0.0 40,-0.5 -0.681 35.1-158.1 -75.7 125.8 23.9 3.3 12.8 48 48 A L B -J 85 0C 0 -2,-0.4 2,-0.9 37,-0.3 37,-0.3 -0.648 20.9 -92.8-111.5 168.3 25.6 3.2 9.4 49 49 A A >> + 0 0 0 35,-2.8 4,-0.9 -2,-0.2 3,-0.9 -0.641 29.8 175.8 -99.9 97.2 26.4 5.9 6.8 50 50 A E H 3> S+ 0 0 3 -2,-0.9 4,-2.8 1,-0.2 3,-0.4 0.853 84.7 67.2 -53.3 -35.7 23.9 6.7 4.0 51 51 A Q H 3> S+ 0 0 1 38,-0.5 4,-2.6 1,-0.2 5,-0.5 0.829 89.8 63.0 -61.0 -28.6 26.3 9.5 3.0 52 52 A M H <> S+ 0 0 0 -3,-0.9 4,-1.9 37,-0.3 5,-0.4 0.941 112.1 36.1 -61.5 -47.9 28.9 7.0 2.0 53 53 A L H X S+ 0 0 0 -4,-0.9 4,-2.2 -3,-0.4 -2,-0.2 0.961 115.7 53.3 -66.5 -50.0 26.6 5.6 -0.7 54 54 A V H < S+ 0 0 7 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.908 124.0 26.7 -55.0 -44.7 25.1 9.0 -1.7 55 55 A S H < S+ 0 0 1 -4,-2.6 46,-0.6 -5,-0.2 -1,-0.2 0.810 131.4 33.2 -84.8 -37.2 28.5 10.6 -2.3 56 56 A b H < S+ 0 0 14 -4,-1.9 2,-1.2 -5,-0.5 -3,-0.2 0.690 90.6 87.6-106.2 -18.8 30.8 7.7 -3.2 57 57 A D >< + 0 0 2 -4,-2.2 3,-0.7 -5,-0.4 5,-0.4 -0.726 49.8 178.8 -85.3 96.0 28.6 5.1 -5.1 58 58 A K T 3 S+ 0 0 158 -2,-1.2 -1,-0.2 1,-0.2 -5,-0.0 0.491 71.5 72.3 -83.8 -1.4 29.0 6.4 -8.6 59 59 A T T 3 S+ 0 0 87 11,-0.1 -1,-0.2 -3,-0.0 2,-0.1 0.872 100.7 54.6 -73.1 -32.5 26.8 3.7 -10.1 60 60 A D S < S- 0 0 13 -3,-0.7 6,-0.2 -7,-0.2 5,-0.0 -0.316 89.2-121.4 -96.5 174.8 23.9 5.5 -8.5 61 61 A S > - 0 0 79 4,-2.5 3,-2.9 1,-0.3 5,-0.1 -0.067 31.1-141.1-118.1 34.2 22.8 9.1 -8.9 62 62 A G G > S+ 0 0 9 -5,-0.4 3,-1.5 1,-0.3 -1,-0.3 -0.206 85.8 5.1 52.2-121.5 22.9 10.6 -5.3 63 63 A a G 3 S+ 0 0 27 1,-0.3 -40,-1.3 -9,-0.1 -1,-0.3 0.511 129.6 64.1 -71.5 -7.3 20.1 13.0 -4.7 64 64 A S G < S- 0 0 116 -3,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.314 116.0 -89.0-101.8 10.0 18.6 12.1 -8.2 65 65 A G < - 0 0 23 -3,-1.5 -4,-2.5 -42,-0.4 -1,-0.3 -0.293 43.9-168.5 113.7 169.7 18.0 8.4 -7.3 66 66 A G - 0 0 24 -6,-0.2 2,-0.4 -5,-0.1 -40,-0.1 -0.971 26.3 -97.5-175.8 177.4 19.6 4.9 -7.2 67 67 A L > - 0 0 106 -2,-0.3 4,-2.1 1,-0.1 3,-0.3 -0.971 17.6-140.5-119.0 137.6 19.0 1.2 -6.8 68 68 A M H > S+ 0 0 16 -2,-0.4 4,-2.4 1,-0.3 5,-0.2 0.884 105.2 56.3 -63.1 -41.1 19.5 -0.7 -3.6 69 69 A N H > S+ 0 0 25 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.886 105.9 49.9 -56.7 -41.9 21.0 -3.6 -5.5 70 70 A N H > S+ 0 0 46 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.888 109.5 53.7 -63.1 -36.9 23.6 -1.3 -7.1 71 71 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.928 108.7 47.3 -63.0 -45.9 24.4 -0.1 -3.6 72 72 A F H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.896 113.9 48.2 -61.5 -42.4 25.0 -3.6 -2.3 73 73 A E H X S+ 0 0 93 -4,-2.2 4,-3.3 1,-0.2 5,-0.3 0.898 110.0 52.2 -65.6 -38.8 27.2 -4.4 -5.3 74 74 A W H X>S+ 0 0 27 -4,-2.6 4,-2.7 2,-0.2 5,-0.8 0.910 107.4 52.4 -61.9 -45.9 29.2 -1.1 -4.9 75 75 A I H X5S+ 0 0 0 -4,-2.4 6,-2.4 1,-0.2 4,-1.0 0.953 118.6 36.2 -57.5 -47.6 29.9 -1.9 -1.2 76 76 A V H X5S+ 0 0 35 -4,-1.8 4,-0.5 5,-0.2 -2,-0.2 0.924 126.2 35.9 -68.8 -50.4 31.2 -5.3 -2.1 77 77 A Q H <5S+ 0 0 149 -4,-3.3 -3,-0.2 -5,-0.2 -2,-0.2 0.815 131.1 24.9 -81.2 -29.4 32.9 -4.5 -5.4 78 78 A E H <5S+ 0 0 135 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.522 127.2 38.4-114.4 -10.9 34.3 -1.0 -4.8 79 79 A N H >< -J 48 0C 22 22,-2.8 4,-0.7 -37,-0.3 3,-0.3 -0.453 23.4-128.5 -66.8 147.1 29.4 4.2 10.8 86 86 A E T >4 S+ 0 0 48 -39,-2.2 3,-0.7 1,-0.2 -38,-0.2 0.864 109.9 62.2 -62.7 -42.4 27.0 7.2 10.5 87 87 A D T 34 S+ 0 0 143 -40,-0.5 -1,-0.2 1,-0.2 -39,-0.1 0.863 109.3 40.2 -49.1 -43.9 28.9 8.8 13.4 88 88 A S T 34 S+ 0 0 17 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.497 127.7 31.3 -85.3 -10.9 32.1 8.9 11.2 89 89 A Y S << S- 0 0 11 -3,-0.7 -38,-0.5 -4,-0.7 -37,-0.3 -0.564 86.5-162.5-146.5 72.0 30.4 9.9 8.0 90 90 A P - 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