==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-MAY-00 1F2A . COMPND 2 MOLECULE: CRUZAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR L.S.BRINEN,E.HANSELL,W.R.ROUSH,J.H.MCKERROW,R.J.FLETTERICK . 215 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9038.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 59.1 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 . 41 19.1 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 . 22 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 39 18.1 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 . 4 0 2 1 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 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 0 112 0, 0.0 126,-0.1 0, 0.0 125,-0.0 0.000 360.0 360.0 360.0 167.6 15.6 17.7 2.6 2 2 A P - 0 0 67 0, 0.0 3,-0.1 0, 0.0 169,-0.1 -0.216 360.0-122.9 -58.7 152.5 16.2 18.3 6.3 3 3 A A S S+ 0 0 60 1,-0.2 168,-3.1 167,-0.1 169,-0.4 0.889 91.0 6.7 -65.5 -40.6 19.4 16.9 7.8 4 4 A A E -A 170 0A 50 166,-0.2 2,-0.4 167,-0.2 166,-0.2 -0.998 61.9-176.2-147.3 141.7 17.6 14.8 10.4 5 5 A V E +A 169 0A 3 164,-2.5 164,-2.6 -2,-0.3 2,-0.4 -0.995 4.3 175.8-139.6 131.7 13.9 14.0 11.1 6 6 A D E > -A 168 0A 47 -2,-0.4 3,-1.6 162,-0.2 4,-0.4 -0.865 12.9-165.7-139.4 101.8 12.6 12.0 14.0 7 7 A W G > >S+ 0 0 18 160,-2.5 5,-2.0 -2,-0.4 3,-0.6 0.645 85.8 71.2 -63.3 -14.8 8.8 11.8 14.2 8 8 A R G > 5S+ 0 0 98 159,-0.3 3,-1.2 1,-0.2 -1,-0.3 0.817 92.4 59.8 -69.5 -28.6 9.0 10.5 17.8 9 9 A A G < 5S+ 0 0 84 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.726 101.8 51.9 -69.9 -24.5 10.1 14.0 18.7 10 10 A R G < 5S- 0 0 115 -3,-0.6 -1,-0.2 -4,-0.4 -2,-0.2 0.267 117.6-111.6 -95.4 10.6 6.9 15.5 17.4 11 11 A G T < 5S+ 0 0 38 -3,-1.2 -3,-0.2 1,-0.1 34,-0.1 0.716 81.8 126.5 66.5 25.8 4.8 13.1 19.4 12 12 A A < + 0 0 0 -5,-2.0 2,-0.4 155,-0.1 27,-0.2 0.437 49.2 76.5 -94.2 -0.8 3.6 11.3 16.3 13 13 A V - 0 0 21 -6,-0.3 3,-0.1 -5,-0.2 20,-0.1 -0.937 67.3-141.6-119.5 131.9 4.5 7.7 17.2 14 14 A T - 0 0 6 -2,-0.4 3,-0.1 18,-0.2 -2,-0.1 -0.286 42.5 -75.0 -78.1 171.0 2.7 5.3 19.6 15 15 A A - 0 0 74 1,-0.1 -1,-0.2 -2,-0.0 2,-0.1 -0.205 58.2 -86.7 -65.8 156.0 4.5 2.9 21.9 16 16 A V - 0 0 24 175,-0.2 170,-0.2 -3,-0.1 2,-0.1 -0.402 50.0-155.9 -65.1 136.3 6.2 -0.2 20.6 17 17 A K - 0 0 21 165,-0.4 168,-2.2 168,-0.1 2,-0.4 -0.407 11.7-118.0-106.8-174.6 3.8 -3.2 20.4 18 18 A D B -I 184 0B 85 166,-0.2 166,-0.2 -2,-0.1 76,-0.1 -0.939 16.3-176.4-134.3 112.4 4.1 -7.0 20.5 19 19 A Q > - 0 0 18 164,-2.4 3,-1.3 -2,-0.4 5,-0.2 0.664 31.5-167.4 -78.6 -15.7 3.0 -9.2 17.6 20 20 A G T 3 - 0 0 34 163,-0.3 -1,-0.2 1,-0.2 75,-0.2 -0.312 58.1 -21.7 65.6-146.9 3.8 -12.4 19.6 21 21 A Q T 3 S+ 0 0 147 73,-2.7 2,-0.4 2,-0.1 -1,-0.2 0.262 112.6 103.5 -80.8 9.5 4.0 -15.7 17.9 22 22 A a S < S- 0 0 1 -3,-1.3 2,-1.6 75,-0.1 42,-0.1 -0.802 73.4-135.6 -98.1 134.7 1.8 -14.4 15.0 23 23 A G + 0 0 30 40,-1.1 3,-0.4 -2,-0.4 42,-0.2 -0.243 64.7 127.4 -81.3 51.1 3.3 -13.5 11.6 24 24 A S >> + 0 0 0 -2,-1.6 4,-1.6 -5,-0.2 3,-1.1 0.013 18.0 124.9 -97.3 26.3 1.3 -10.3 11.6 25 25 A C H 3> S+ 0 0 17 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.867 70.6 59.7 -52.7 -41.0 4.1 -7.9 11.0 26 26 A W H 3> S+ 0 0 1 -3,-0.4 4,-2.3 1,-0.2 -1,-0.3 0.838 104.5 50.3 -57.3 -36.3 2.3 -6.6 7.9 27 27 A A H <> S+ 0 0 0 -3,-1.1 4,-2.7 2,-0.2 5,-0.2 0.887 110.6 48.0 -71.2 -40.8 -0.6 -5.5 10.2 28 28 A F H X S+ 0 0 17 -4,-1.6 4,-2.6 2,-0.2 5,-0.2 0.909 112.8 49.1 -66.8 -38.9 1.7 -3.7 12.6 29 29 A S H X S+ 0 0 2 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.948 114.9 44.0 -63.7 -50.3 3.4 -1.9 9.8 30 30 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.941 118.0 43.4 -61.6 -49.8 0.2 -0.8 8.2 31 31 A I H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.884 110.0 55.9 -66.0 -39.0 -1.5 0.2 11.4 32 32 A G H X S+ 0 0 4 -4,-2.6 4,-1.8 -5,-0.2 -1,-0.2 0.904 109.1 48.5 -59.9 -39.9 1.6 2.0 12.7 33 33 A N H X S+ 0 0 0 -4,-1.8 4,-2.5 -5,-0.2 -1,-0.2 0.917 111.1 49.4 -66.3 -43.1 1.6 4.0 9.6 34 34 A V H X S+ 0 0 2 -4,-2.0 4,-2.8 1,-0.2 5,-0.2 0.922 107.2 55.4 -63.1 -42.6 -2.1 4.9 9.9 35 35 A E H X S+ 0 0 1 -4,-2.9 4,-1.8 1,-0.2 11,-0.3 0.915 112.5 42.5 -55.7 -45.7 -1.6 5.9 13.6 36 36 A C H X S+ 0 0 1 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.907 114.1 49.6 -68.7 -44.4 1.0 8.4 12.6 37 37 A Q H X S+ 0 0 19 -4,-2.5 4,-1.2 2,-0.2 -2,-0.2 0.886 109.3 53.1 -63.3 -37.9 -0.8 9.7 9.5 38 38 A W H ><>S+ 0 0 37 -4,-2.8 5,-1.1 2,-0.2 3,-0.5 0.938 110.3 46.9 -62.7 -46.9 -4.0 10.2 11.6 39 39 A F H ><5S+ 0 0 58 -4,-1.8 3,-1.8 1,-0.2 4,-0.4 0.921 110.9 52.2 -61.1 -44.0 -2.1 12.3 14.2 40 40 A L H 3<5S+ 0 0 60 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.721 98.3 65.8 -65.8 -21.9 -0.4 14.3 11.4 41 41 A A T <<5S- 0 0 45 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.430 130.7 -89.8 -80.0 0.7 -3.8 15.1 9.9 42 42 A G T < 5S+ 0 0 67 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.2 0.700 88.9 119.4 100.3 23.4 -4.6 17.0 13.1 43 43 A H S + 0 0 0 35,-2.6 4,-0.7 -2,-0.2 35,-0.2 -0.653 30.0 173.9 -88.5 115.7 -6.2 -2.1 16.0 50 50 A E H > S+ 0 0 3 -2,-0.6 4,-2.5 1,-0.2 3,-0.4 0.824 85.8 65.4 -78.7 -30.9 -3.9 -4.6 14.3 51 51 A Q H > S+ 0 0 1 38,-0.5 4,-2.9 1,-0.2 5,-0.4 0.837 90.8 63.6 -59.6 -34.5 -6.3 -7.3 15.3 52 52 A M H > S+ 0 0 0 37,-0.3 4,-2.7 1,-0.2 5,-0.5 0.939 110.2 38.9 -55.0 -47.7 -8.9 -5.8 13.0 53 53 A L H X S+ 0 0 0 -4,-0.7 4,-1.9 -3,-0.4 9,-0.2 0.950 115.1 50.7 -68.7 -50.3 -6.6 -6.6 10.1 54 54 A V H < S+ 0 0 5 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.915 123.8 31.0 -55.0 -43.8 -5.4 -10.0 11.3 55 55 A S H < S+ 0 0 0 -4,-2.9 46,-0.4 -5,-0.2 -2,-0.2 0.879 132.2 27.4 -83.4 -41.9 -9.0 -11.1 11.9 56 56 A b H < S+ 0 0 12 -4,-2.7 2,-1.5 -5,-0.4 -3,-0.2 0.696 88.9 95.1 -99.0 -25.6 -11.0 -9.3 9.2 57 57 A D >< + 0 0 1 -4,-1.9 3,-1.2 -5,-0.5 5,-0.4 -0.573 44.9 176.2 -73.4 94.9 -8.7 -8.5 6.3 58 58 A K T 3 S+ 0 0 154 -2,-1.5 -1,-0.2 1,-0.3 -4,-0.0 0.486 71.6 69.7 -79.0 -5.0 -9.5 -11.5 4.0 59 59 A T T 3 S+ 0 0 75 11,-0.1 -1,-0.3 8,-0.0 2,-0.2 0.488 104.5 49.4 -88.0 -5.5 -7.3 -10.2 1.2 60 60 A D S < S- 0 0 13 -3,-1.2 6,-0.2 -7,-0.2 5,-0.0 -0.623 88.9-116.9-120.6-179.1 -4.4 -11.1 3.5 61 61 A S > - 0 0 82 4,-2.2 3,-2.8 1,-0.3 4,-0.2 -0.080 30.3-140.8-120.1 38.6 -3.5 -14.2 5.5 62 62 A G G > S+ 0 0 10 -5,-0.4 3,-1.3 1,-0.3 -1,-0.3 -0.167 85.5 2.7 48.5-120.3 -3.5 -13.2 9.2 63 63 A a G 3 S+ 0 0 29 1,-0.2 -40,-1.1 -9,-0.1 -1,-0.3 0.558 129.0 65.4 -73.9 -8.7 -0.7 -15.0 11.1 64 64 A S G < S- 0 0 115 -3,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.366 115.4 -91.3 -93.6 1.6 0.6 -16.5 7.8 65 65 A G < - 0 0 21 -3,-1.3 -4,-2.2 -42,-0.2 -1,-0.3 -0.474 44.3-171.4 118.3 173.5 1.5 -13.2 6.3 66 66 A G - 0 0 29 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.1 -0.966 27.0 -93.1 173.2 176.7 0.2 -10.3 4.2 67 67 A L > - 0 0 104 -2,-0.3 4,-2.4 1,-0.1 3,-0.3 -0.942 17.2-141.2-119.4 133.0 0.9 -7.1 2.3 68 68 A M H > S+ 0 0 14 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.889 106.3 54.8 -56.3 -39.3 0.6 -3.5 3.7 69 69 A N H > S+ 0 0 21 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.867 107.8 48.8 -63.9 -36.4 -0.7 -2.4 0.4 70 70 A N H > S+ 0 0 59 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.922 110.7 52.0 -67.4 -42.9 -3.5 -5.0 0.5 71 71 A A H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.923 108.3 49.8 -59.2 -46.4 -4.3 -3.9 4.0 72 72 A F H X S+ 0 0 0 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.914 113.6 46.6 -59.5 -43.8 -4.6 -0.3 3.0 73 73 A E H X S+ 0 0 68 -4,-1.9 4,-3.2 1,-0.2 5,-0.4 0.862 108.7 54.5 -67.3 -38.1 -6.9 -1.3 0.2 74 74 A W H X>S+ 0 0 22 -4,-2.6 4,-2.8 2,-0.2 5,-1.2 0.929 106.1 52.9 -61.6 -46.6 -9.1 -3.6 2.3 75 75 A I H X5S+ 0 0 0 -4,-2.2 6,-2.5 3,-0.2 4,-1.0 0.949 118.6 35.7 -53.2 -50.5 -9.7 -0.7 4.8 76 76 A V H <5S+ 0 0 34 -4,-1.7 4,-0.4 4,-0.2 -2,-0.2 0.959 126.8 35.2 -69.7 -53.3 -10.9 1.6 2.0 77 77 A Q H <5S+ 0 0 122 -4,-3.2 -3,-0.2 -5,-0.1 -2,-0.2 0.801 133.0 21.9 -74.6 -33.5 -12.7 -0.9 -0.2 78 78 A E H <5S+ 0 0 128 -4,-2.8 -3,-0.2 -5,-0.4 -2,-0.2 0.643 125.4 42.1-112.0 -19.7 -14.2 -3.3 2.4 79 78AA N S >< -J 48 0C 12 22,-2.3 4,-0.9 -37,-0.3 3,-0.3 -0.480 26.2-123.8 -75.9 152.4 -9.2 1.7 18.2 86 83 A E T 4 S+ 0 0 49 -39,-2.4 3,-0.3 1,-0.2 -38,-0.2 0.835 110.0 59.1 -66.7 -32.9 -6.9 -0.8 19.8 87 84 A D T 4 S+ 0 0 123 -40,-0.4 -1,-0.2 1,-0.2 -39,-0.1 0.837 108.6 44.1 -65.7 -32.8 -8.9 -0.6 23.1 88 85 A S T 4 S+ 0 0 21 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.628 128.1 28.5 -86.4 -14.7 -12.1 -1.6 21.3 89 86 A Y S < S- 0 0 15 -4,-0.9 -38,-0.5 -3,-0.3 -37,-0.3 -0.533 87.6-165.3-145.1 70.4 -10.4 -4.4 19.3 90 87 A P - 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