==== 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 1F2B . 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) . 9119.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 59.5 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 19.5 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 . 10 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 18.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.9 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 . 3 1 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 0 107 0, 0.0 126,-0.1 0, 0.0 127,-0.0 0.000 360.0 360.0 360.0 165.1 15.5 17.7 2.6 2 2 A P - 0 0 69 0, 0.0 3,-0.1 0, 0.0 169,-0.1 -0.144 360.0-120.7 -56.1 154.8 16.3 18.3 6.3 3 3 A A S S+ 0 0 62 1,-0.2 168,-3.0 167,-0.1 169,-0.5 0.844 92.8 4.8 -67.5 -34.1 19.5 16.9 7.7 4 4 A A E -A 170 0A 48 166,-0.2 2,-0.3 167,-0.2 -1,-0.2 -0.992 62.9-174.8-153.7 143.0 17.7 14.8 10.3 5 5 A V E +A 169 0A 4 164,-2.4 164,-2.5 -2,-0.3 2,-0.3 -0.996 5.5 175.5-142.2 134.2 14.1 14.0 11.1 6 6 A D E > -A 168 0A 43 -2,-0.3 3,-1.8 162,-0.2 4,-0.4 -0.836 13.3-165.0-142.5 102.8 12.6 11.9 14.0 7 7 A W G > >S+ 0 0 17 160,-2.4 5,-1.9 -2,-0.3 3,-0.7 0.643 86.5 70.8 -62.4 -16.4 8.8 11.8 14.2 8 8 A R G > 5S+ 0 0 103 1,-0.2 3,-1.2 159,-0.2 -1,-0.3 0.813 91.7 61.3 -69.4 -27.4 9.0 10.5 17.8 9 9 A A G < 5S+ 0 0 84 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.725 102.5 49.9 -69.4 -23.9 10.2 14.0 18.7 10 10 A R G < 5S- 0 0 123 -3,-0.7 -1,-0.2 -4,-0.4 -2,-0.2 0.295 117.1-112.0 -97.1 8.8 6.9 15.5 17.4 11 11 A G T < 5S+ 0 0 38 -3,-1.2 -3,-0.2 -4,-0.1 34,-0.1 0.722 80.9 127.0 67.5 26.1 4.8 13.0 19.4 12 12 A A < + 0 0 0 -5,-1.9 2,-0.4 155,-0.1 27,-0.2 0.502 50.2 75.6 -92.8 -4.3 3.6 11.3 16.3 13 13 A V - 0 0 20 -6,-0.3 3,-0.1 -5,-0.1 20,-0.1 -0.919 68.5-140.1-117.0 133.3 4.5 7.7 17.1 14 14 A T - 0 0 8 -2,-0.4 3,-0.1 18,-0.2 -2,-0.1 -0.260 42.1 -73.0 -78.5 172.1 2.7 5.3 19.5 15 15 A A - 0 0 72 1,-0.1 -1,-0.2 -2,-0.0 2,-0.1 -0.196 58.7 -87.9 -64.8 154.9 4.5 2.9 21.9 16 16 A V - 0 0 26 175,-0.2 170,-0.2 -3,-0.1 2,-0.1 -0.425 50.2-155.1 -65.8 135.5 6.2 -0.2 20.6 17 17 A K - 0 0 20 165,-0.4 168,-2.1 168,-0.1 2,-0.4 -0.416 11.3-119.7-106.5-176.8 3.9 -3.2 20.4 18 18 A D B -I 184 0B 86 166,-0.2 166,-0.2 -2,-0.1 76,-0.1 -0.952 16.3-177.1-132.6 113.4 4.1 -7.0 20.5 19 19 A Q > - 0 0 18 164,-2.5 3,-1.3 -2,-0.4 5,-0.2 0.650 31.2-168.2 -80.8 -14.3 3.0 -9.3 17.6 20 20 A G T 3 - 0 0 34 163,-0.3 -1,-0.2 1,-0.2 75,-0.2 -0.308 58.3 -21.1 64.5-145.0 3.9 -12.4 19.6 21 21 A Q T 3 S+ 0 0 147 73,-2.9 2,-0.4 2,-0.1 -1,-0.2 0.289 112.4 103.4 -81.2 7.8 4.0 -15.7 17.8 22 22 A a S < S- 0 0 1 -3,-1.3 2,-1.6 1,-0.1 42,-0.1 -0.789 73.1-136.4 -96.8 133.4 1.8 -14.4 15.0 23 23 A G + 0 0 30 40,-1.2 3,-0.4 -2,-0.4 42,-0.1 -0.249 64.9 127.2 -80.9 50.7 3.3 -13.5 11.6 24 24 A S >> + 0 0 0 -2,-1.6 4,-1.5 -5,-0.2 3,-1.3 0.002 18.2 125.5 -96.6 25.9 1.2 -10.4 11.6 25 25 A C H 3> + 0 0 19 1,-0.3 4,-2.4 2,-0.2 3,-0.2 0.877 69.6 60.1 -51.8 -42.3 4.1 -8.0 11.0 26 26 A W H 3> S+ 0 0 1 -3,-0.4 4,-2.1 1,-0.2 -1,-0.3 0.798 103.5 51.1 -56.5 -34.1 2.3 -6.6 7.9 27 27 A A H <> S+ 0 0 0 -3,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.858 109.6 48.6 -74.1 -37.8 -0.6 -5.5 10.2 28 28 A F H X S+ 0 0 17 -4,-1.5 4,-2.3 -3,-0.2 -2,-0.2 0.889 112.6 49.5 -69.6 -35.2 1.7 -3.7 12.6 29 29 A S H X S+ 0 0 2 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.942 114.9 43.1 -67.2 -48.8 3.5 -1.9 9.7 30 30 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.916 118.5 43.3 -64.4 -46.6 0.2 -0.8 8.1 31 31 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.858 110.2 55.6 -69.8 -37.6 -1.5 0.3 11.4 32 32 A G H X S+ 0 0 4 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.2 0.911 109.6 48.3 -60.9 -40.1 1.6 2.0 12.7 33 33 A N H X S+ 0 0 0 -4,-1.7 4,-2.4 -5,-0.2 -2,-0.2 0.928 111.4 49.0 -64.8 -45.4 1.6 4.0 9.5 34 34 A V H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 5,-0.2 0.895 107.8 55.1 -61.8 -41.8 -2.1 4.9 9.9 35 35 A E H X S+ 0 0 2 -4,-2.7 4,-1.9 1,-0.2 11,-0.3 0.919 111.9 43.3 -57.1 -45.5 -1.6 5.9 13.5 36 36 A C H X S+ 0 0 1 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.892 114.5 48.9 -67.6 -43.9 1.1 8.4 12.6 37 37 A Q H X S+ 0 0 21 -4,-2.4 4,-1.1 2,-0.2 -2,-0.2 0.863 109.1 53.6 -65.1 -37.4 -0.8 9.7 9.5 38 38 A W H ><>S+ 0 0 37 -4,-2.7 5,-1.0 2,-0.2 3,-0.7 0.947 110.3 47.1 -62.3 -48.2 -4.0 10.2 11.6 39 39 A F H >X5S+ 0 0 58 -4,-1.9 3,-1.8 1,-0.2 4,-0.7 0.928 110.4 52.3 -58.8 -46.8 -2.1 12.3 14.2 40 40 A L H 3<5S+ 0 0 59 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.700 98.1 66.2 -64.5 -20.3 -0.4 14.4 11.4 41 41 A A T <<5S- 0 0 45 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.2 0.366 130.5 -88.2 -82.6 4.7 -3.8 15.1 9.9 42 42 A G T <45S+ 0 0 67 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.2 0.727 90.2 118.1 97.6 25.9 -4.7 17.1 13.1 43 43 A H S < + 0 0 0 35,-2.7 4,-0.7 -2,-0.2 35,-0.2 -0.638 30.3 173.8 -85.6 115.7 -6.2 -2.1 16.0 50 50 A E H > S+ 0 0 2 -2,-0.6 4,-2.3 1,-0.2 3,-0.4 0.813 85.4 65.3 -79.4 -30.7 -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 0.845 90.6 63.7 -59.6 -35.8 -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 0.935 109.6 39.7 -53.6 -47.3 -8.9 -5.8 13.0 53 53 A L H X5S+ 0 0 0 -4,-0.7 4,-1.7 -3,-0.4 9,-0.3 0.932 114.5 50.9 -68.9 -47.9 -6.7 -6.6 10.1 54 54 A V H <5S+ 0 0 5 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.925 123.3 31.3 -57.2 -43.5 -5.5 -10.0 11.2 55 55 A S H <5S+ 0 0 0 -4,-2.9 46,-0.5 -5,-0.2 -2,-0.2 0.852 132.6 26.5 -83.9 -39.7 -9.1 -11.1 11.8 56 56 A b H <5S+ 0 0 12 -4,-2.7 2,-1.5 -5,-0.4 -3,-0.2 0.699 89.3 96.0-101.5 -25.8 -11.1 -9.3 9.2 57 57 A D ><< + 0 0 1 -4,-1.7 3,-1.0 -5,-0.5 5,-0.5 -0.556 44.8 175.2 -72.3 95.6 -8.7 -8.5 6.3 58 58 A K T 3 S+ 0 0 152 -2,-1.5 -1,-0.2 1,-0.2 -4,-0.0 0.470 70.8 69.4 -81.1 -3.9 -9.6 -11.4 4.1 59 59 A T T 3 S+ 0 0 78 11,-0.1 -1,-0.2 8,-0.1 2,-0.2 0.504 104.6 50.1 -88.9 -5.7 -7.3 -10.2 1.2 60 60 A D S < S- 0 0 14 -3,-1.0 6,-0.2 -7,-0.2 5,-0.0 -0.625 89.4-115.6-120.4 179.4 -4.4 -11.1 3.5 61 61 A S > - 0 0 81 4,-2.1 3,-2.9 1,-0.3 4,-0.3 -0.121 30.3-141.9-117.7 41.0 -3.5 -14.2 5.5 62 62 A G G > S+ 0 0 9 -5,-0.5 3,-1.2 1,-0.3 -1,-0.3 -0.113 84.8 2.1 44.6-120.6 -3.5 -13.3 9.2 63 63 A a G 3 S+ 0 0 31 1,-0.2 -40,-1.2 -9,-0.1 -1,-0.3 0.538 129.5 64.3 -74.4 -6.9 -0.7 -15.0 11.1 64 64 A S G < S- 0 0 115 -3,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.439 116.1 -87.7 -94.2 -3.1 0.6 -16.6 7.9 65 65 A G < - 0 0 20 -3,-1.2 -4,-2.1 -4,-0.3 -1,-0.3 -0.588 44.7-169.7 125.3 174.0 1.4 -13.2 6.3 66 66 A G - 0 0 29 -6,-0.2 2,-0.4 -2,-0.2 -40,-0.1 -0.961 26.3 -96.9 173.3 173.5 0.2 -10.3 4.3 67 67 A L > - 0 0 85 -2,-0.3 4,-2.1 1,-0.1 3,-0.2 -0.929 17.6-141.2-117.0 135.0 0.9 -7.1 2.3 68 68 A M H > S+ 0 0 11 -2,-0.4 4,-2.4 1,-0.2 5,-0.2 0.883 106.0 54.8 -59.7 -38.9 0.7 -3.6 3.7 69 69 A N H > S+ 0 0 18 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.858 107.0 49.8 -63.8 -35.4 -0.7 -2.4 0.4 70 70 A N H > S+ 0 0 62 -3,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.908 110.4 51.3 -67.7 -42.2 -3.5 -5.1 0.5 71 71 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.921 107.7 51.3 -61.2 -45.7 -4.3 -4.0 4.1 72 72 A F H X S+ 0 0 0 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.919 113.5 45.4 -58.7 -44.2 -4.6 -0.3 3.1 73 73 A E H X S+ 0 0 62 -4,-1.8 4,-3.1 1,-0.2 5,-0.4 0.857 108.6 55.3 -68.1 -38.6 -7.0 -1.2 0.2 74 74 A W H X>S+ 0 0 21 -4,-2.5 4,-2.6 2,-0.2 5,-1.3 0.922 105.9 52.9 -60.8 -44.5 -9.1 -3.6 2.3 75 75 A I H X5S+ 0 0 0 -4,-2.2 6,-2.6 3,-0.2 4,-0.9 0.953 118.2 36.4 -55.2 -50.1 -9.7 -0.7 4.8 76 76 A V H <5S+ 0 0 43 -4,-1.6 4,-0.5 4,-0.2 -2,-0.2 0.975 126.3 34.5 -68.2 -57.7 -10.9 1.6 2.1 77 77 A Q H <5S+ 0 0 130 -4,-3.1 -3,-0.2 1,-0.1 -2,-0.2 0.790 132.8 22.6 -71.9 -32.4 -12.8 -0.9 -0.2 78 78 A E H <5S+ 0 0 120 -4,-2.6 -3,-0.2 -5,-0.4 -2,-0.1 0.679 125.1 41.7-111.3 -23.0 -14.2 -3.3 2.4 79 78AA N S >< -J 48 0C 21 22,-2.2 4,-1.0 -37,-0.3 3,-0.3 -0.463 26.1-122.9 -76.0 153.6 -9.2 1.7 18.2 86 83 A E T 4 S+ 0 0 40 -39,-2.3 -38,-0.1 1,-0.2 3,-0.1 0.836 110.7 59.6 -66.6 -32.6 -7.0 -0.9 19.8 87 84 A D T 4 S+ 0 0 148 -40,-0.4 -1,-0.2 1,-0.2 -39,-0.1 0.842 108.7 42.9 -64.8 -34.7 -9.0 -0.6 23.1 88 85 A S T 4 S+ 0 0 24 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.653 129.1 28.2 -85.9 -17.6 -12.2 -1.6 21.3 89 86 A Y S < S- 0 0 16 -4,-1.0 -38,-0.5 -3,-0.1 -37,-0.3 -0.530 87.8-165.5-143.5 69.9 -10.5 -4.4 19.4 90 87 A P - 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