==== 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/HYDROLASE INHIBITOR 26-APR-00 1EWO . COMPND 2 MOLECULE: CRUZAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR L.S.BRINEN,S.A.GILLMOR,R.J.FLETTERICK . 215 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9201.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 62.8 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 19.5 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 . 14 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 10.7 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 . 5 2.3 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 0 114 0, 0.0 126,-0.1 0, 0.0 127,-0.0 0.000 360.0 360.0 360.0 102.0 14.9 17.6 2.9 2 2 A P - 0 0 63 0, 0.0 3,-0.1 0, 0.0 169,-0.1 -0.262 360.0-110.0 -68.3 166.4 16.3 18.5 6.4 3 3 A A S S- 0 0 56 1,-0.2 168,-2.8 167,-0.1 2,-0.3 0.888 98.1 -0.6 -65.5 -39.7 19.6 17.0 7.7 4 4 A A E -A 170 0A 47 166,-0.2 2,-0.3 167,-0.2 166,-0.2 -0.987 62.6-174.7-150.6 152.1 17.7 14.8 10.2 5 5 A V E -A 169 0A 7 164,-2.5 164,-2.3 -2,-0.3 2,-0.4 -0.964 5.1-176.6-153.3 132.1 14.1 14.2 11.3 6 6 A D E > -A 168 0A 46 -2,-0.3 3,-1.6 162,-0.2 4,-0.4 -0.913 11.0-163.0-132.5 104.4 12.7 12.1 14.0 7 7 A W G > >S+ 0 0 18 160,-2.4 5,-1.9 -2,-0.4 3,-0.9 0.722 88.4 69.2 -60.7 -20.3 8.9 11.9 14.1 8 8 A R G > 5S+ 0 0 92 1,-0.3 3,-1.7 159,-0.2 -1,-0.3 0.838 90.0 62.8 -66.0 -31.6 9.1 10.6 17.7 9 9 A A G < 5S+ 0 0 87 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.732 103.5 48.6 -65.0 -23.6 10.4 14.1 18.7 10 10 A R G < 5S- 0 0 134 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.250 116.2-114.8 -99.6 10.8 7.0 15.5 17.6 11 11 A G T < 5S+ 0 0 36 -3,-1.7 -3,-0.2 1,-0.1 34,-0.1 0.782 78.1 129.4 61.2 30.4 5.0 12.9 19.5 12 12 A A < + 0 0 0 -5,-1.9 2,-0.4 2,-0.1 27,-0.2 0.374 53.3 74.6 -95.2 4.4 3.7 11.5 16.2 13 13 A V S S- 0 0 18 -6,-0.3 2,-0.1 -5,-0.2 3,-0.1 -0.943 70.7-138.4-123.2 139.8 4.6 7.9 17.1 14 14 A T - 0 0 6 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.422 40.9 -75.6 -87.2 168.8 2.9 5.5 19.5 15 15 A A - 0 0 75 1,-0.1 -1,-0.2 -2,-0.1 2,-0.1 -0.155 58.7 -87.4 -62.4 155.8 4.7 3.1 21.9 16 16 A V - 0 0 27 175,-0.2 170,-0.2 -3,-0.1 2,-0.2 -0.416 48.6-153.2 -66.2 138.1 6.3 -0.1 20.6 17 17 A K - 0 0 22 165,-0.4 168,-1.8 168,-0.1 2,-0.5 -0.584 10.9-121.9-111.1 172.8 3.9 -3.1 20.4 18 18 A D B -I 184 0B 87 166,-0.2 166,-0.2 -2,-0.2 76,-0.1 -0.965 15.7-175.5-120.3 120.7 4.3 -6.9 20.6 19 19 A Q > - 0 0 14 164,-1.9 3,-1.0 -2,-0.5 5,-0.2 0.607 29.5-163.1 -87.6 -13.2 3.1 -9.1 17.8 20 20 A G T 3 - 0 0 22 163,-0.3 -1,-0.2 1,-0.2 75,-0.2 -0.292 57.4 -23.9 67.1-150.0 3.9 -12.3 19.6 21 21 A Q T 3 S+ 0 0 160 73,-3.0 2,-0.5 2,-0.1 -1,-0.2 0.095 111.5 104.8 -84.7 22.9 4.1 -15.6 17.8 22 22 A a S < S- 0 0 1 -3,-1.0 2,-1.7 72,-0.1 42,-0.1 -0.899 72.6-135.8-108.8 131.9 1.9 -14.3 15.0 23 23 A G + 0 0 32 40,-1.2 3,-0.4 -2,-0.5 42,-0.3 -0.186 63.6 128.6 -78.7 49.6 3.4 -13.3 11.6 24 24 A S >> + 0 0 0 -2,-1.7 4,-1.8 -5,-0.2 3,-0.8 0.023 19.4 125.3 -94.2 28.6 1.3 -10.1 11.6 25 25 A C H 3> S+ 0 0 18 1,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.881 70.0 58.2 -54.4 -42.3 4.2 -7.8 10.9 26 26 A W H 3> S+ 0 0 1 -3,-0.4 4,-2.6 1,-0.2 -1,-0.3 0.856 105.2 50.9 -55.7 -38.9 2.4 -6.3 7.9 27 27 A A H <> S+ 0 0 0 -3,-0.8 4,-3.0 2,-0.2 5,-0.3 0.932 109.7 48.2 -67.0 -47.7 -0.6 -5.3 10.1 28 28 A F H X S+ 0 0 14 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.851 113.0 49.8 -62.6 -33.2 1.6 -3.6 12.6 29 29 A S H X S+ 0 0 3 -4,-2.3 4,-1.9 -5,-0.2 -2,-0.2 0.964 113.6 44.0 -68.6 -52.8 3.4 -1.7 9.8 30 30 A A H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.925 118.9 43.2 -57.6 -48.6 0.1 -0.6 8.1 31 31 A I H X S+ 0 0 0 -4,-3.0 4,-3.1 2,-0.2 5,-0.2 0.915 109.5 55.7 -66.6 -44.2 -1.5 0.4 11.4 32 32 A G H X S+ 0 0 3 -4,-2.3 4,-1.6 -5,-0.3 -1,-0.2 0.887 110.4 48.4 -55.7 -36.8 1.7 2.1 12.8 33 33 A N H X S+ 0 0 0 -4,-1.9 4,-2.8 2,-0.2 -2,-0.2 0.947 110.7 48.6 -68.2 -49.0 1.6 4.2 9.6 34 34 A V H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 5,-0.2 0.917 108.2 55.3 -58.6 -44.0 -2.1 5.1 9.9 35 35 A E H X S+ 0 0 2 -4,-3.1 4,-2.0 1,-0.2 11,-0.3 0.907 112.6 42.5 -55.0 -46.7 -1.7 6.1 13.6 36 36 A C H X S+ 0 0 1 -4,-1.6 4,-2.6 -5,-0.2 -1,-0.2 0.911 114.4 49.3 -68.6 -43.7 1.1 8.5 12.6 37 37 A Q H X S+ 0 0 22 -4,-2.8 4,-1.1 2,-0.2 -2,-0.2 0.885 110.2 53.0 -63.6 -36.3 -0.8 9.9 9.5 38 38 A W H ><>S+ 0 0 34 -4,-3.0 5,-1.0 -5,-0.2 3,-0.8 0.950 110.3 46.5 -62.4 -51.2 -3.9 10.3 11.7 39 39 A F H >X5S+ 0 0 60 -4,-2.0 3,-1.7 1,-0.3 4,-1.0 0.948 111.0 52.1 -55.8 -50.8 -2.0 12.4 14.2 40 40 A L H 3<5S+ 0 0 61 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.705 97.2 68.5 -61.0 -20.2 -0.4 14.4 11.5 41 41 A A T <<5S- 0 0 45 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.202 130.7 -90.7 -83.7 14.7 -3.9 15.1 10.1 42 42 A G T <45S+ 0 0 70 -3,-1.7 -2,-0.2 1,-0.3 -3,-0.2 0.758 89.9 122.2 84.3 28.4 -4.5 17.2 13.2 43 43 A H << - 0 0 68 -5,-1.0 -1,-0.3 -4,-1.0 3,-0.1 -0.867 69.2 -89.8-122.2 152.9 -5.9 14.5 15.4 44 44 A P - 0 0 100 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.265 53.2 -93.8 -58.8 146.3 -4.8 13.2 18.9 45 45 A L - 0 0 65 -34,-0.1 2,-0.4 -6,-0.1 -9,-0.1 -0.491 55.6-176.6 -64.4 116.3 -2.3 10.3 18.8 46 46 A T - 0 0 38 -2,-0.4 2,-0.5 -11,-0.3 -7,-0.1 -0.964 29.2-124.7-125.4 135.1 -4.5 7.2 19.1 47 47 A N - 0 0 62 -2,-0.4 39,-2.3 1,-0.0 40,-0.5 -0.631 35.3-160.7 -74.3 123.0 -3.6 3.6 19.3 48 48 A L B -J 85 0C 0 -2,-0.5 2,-0.5 37,-0.3 37,-0.3 -0.518 21.3 -91.3-101.3 173.1 -5.4 1.8 16.5 49 49 A S > + 0 0 0 35,-2.6 4,-0.5 -2,-0.2 35,-0.2 -0.763 30.1 174.6 -96.1 124.2 -6.2 -1.9 16.0 50 50 A E H > S+ 0 0 2 -2,-0.5 4,-2.6 39,-0.2 3,-0.4 0.778 85.8 65.4 -86.6 -30.4 -3.9 -4.4 14.3 51 51 A Q H > S+ 0 0 1 38,-0.5 4,-3.4 1,-0.2 5,-0.5 0.861 91.0 63.1 -59.6 -36.6 -6.3 -7.2 15.3 52 52 A M H >>S+ 0 0 0 37,-0.3 4,-2.6 1,-0.2 5,-0.6 0.934 110.6 39.5 -52.9 -47.3 -9.0 -5.6 13.0 53 53 A L H X5S+ 0 0 0 -4,-0.5 4,-2.0 -3,-0.4 -2,-0.2 0.960 115.6 50.1 -68.2 -51.9 -6.7 -6.3 10.1 54 54 A V H <5S+ 0 0 6 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.907 123.4 31.0 -55.1 -45.8 -5.5 -9.7 11.3 55 55 A S H <5S+ 0 0 2 -4,-3.4 46,-0.5 -5,-0.2 -2,-0.2 0.916 132.9 27.0 -81.6 -44.2 -9.0 -11.0 11.9 56 56 A b H <5S+ 0 0 10 -4,-2.6 2,-1.4 -5,-0.5 -3,-0.2 0.754 89.5 95.1 -94.7 -28.8 -11.1 -9.1 9.3 57 57 A D ><< + 0 0 2 -4,-2.0 3,-0.9 -5,-0.6 5,-0.4 -0.517 46.0 175.0 -68.8 95.0 -8.7 -8.3 6.4 58 58 A K T 3 + 0 0 152 -2,-1.4 -1,-0.2 1,-0.2 -4,-0.0 0.400 69.3 70.7 -83.9 1.5 -9.5 -11.3 4.2 59 59 A T T 3 S+ 0 0 77 11,-0.1 -1,-0.2 8,-0.1 2,-0.2 0.414 104.2 47.7 -92.7 -3.3 -7.3 -10.2 1.3 60 60 A D S < S- 0 0 14 -3,-0.9 6,-0.2 -7,-0.2 5,-0.0 -0.696 89.0-118.1-123.7 178.7 -4.3 -11.0 3.5 61 61 A S > - 0 0 81 4,-2.1 3,-2.8 1,-0.3 4,-0.2 -0.061 30.9-143.1-117.8 36.6 -3.5 -14.1 5.6 62 62 A G G > S+ 0 0 8 -5,-0.4 3,-1.3 1,-0.3 -1,-0.3 -0.174 85.7 9.0 47.3-114.5 -3.4 -12.9 9.2 63 63 A a G 3 S+ 0 0 28 1,-0.3 -40,-1.2 -9,-0.1 -1,-0.3 0.591 126.4 63.6 -72.6 -12.1 -0.6 -14.7 11.0 64 64 A S G < S- 0 0 114 -3,-2.8 -1,-0.3 1,-0.4 -2,-0.2 0.222 118.2 -91.9 -94.9 11.8 0.6 -16.3 7.8 65 65 A G < - 0 0 22 -3,-1.3 -4,-2.1 -42,-0.3 -1,-0.4 -0.309 44.9-169.9 105.9 171.1 1.6 -12.9 6.4 66 66 A G - 0 0 27 -6,-0.2 2,-0.4 -5,-0.1 -40,-0.1 -0.959 27.4 -92.7 176.9 177.0 0.1 -10.2 4.2 67 67 A L >> - 0 0 99 -2,-0.3 4,-2.3 1,-0.1 3,-0.7 -0.942 16.8-140.8-117.4 133.2 0.9 -7.0 2.4 68 68 A M H 3> S+ 0 0 17 -2,-0.4 4,-2.3 1,-0.3 5,-0.1 0.878 105.9 56.0 -55.2 -38.8 0.6 -3.4 3.8 69 69 A N H 3> S+ 0 0 20 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.826 106.9 47.6 -63.6 -35.6 -0.7 -2.3 0.4 70 70 A N H <> S+ 0 0 51 -3,-0.7 4,-2.3 2,-0.2 -1,-0.2 0.908 110.1 54.3 -70.7 -41.3 -3.6 -4.9 0.5 71 71 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.908 107.8 49.3 -57.6 -45.6 -4.3 -3.8 4.0 72 72 A F H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.926 112.7 46.6 -61.1 -47.3 -4.7 -0.2 3.0 73 73 A E H X S+ 0 0 87 -4,-1.7 4,-2.8 1,-0.2 5,-0.3 0.818 110.2 54.2 -66.0 -32.0 -7.0 -1.1 0.1 74 74 A W H X>S+ 0 0 18 -4,-2.3 4,-3.1 2,-0.2 5,-1.3 0.937 105.5 52.3 -67.6 -47.0 -9.1 -3.3 2.3 75 75 A I H X5S+ 0 0 0 -4,-2.2 6,-2.6 3,-0.2 4,-1.0 0.953 117.8 38.5 -53.0 -50.5 -9.7 -0.6 4.9 76 76 A V H <5S+ 0 0 45 -4,-1.8 4,-0.3 4,-0.2 -2,-0.2 0.934 126.8 31.9 -68.2 -49.7 -10.9 1.7 2.1 77 77 A Q H <5S+ 0 0 142 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.703 132.2 26.2 -86.0 -20.9 -12.9 -0.7 -0.1 78 78 A E H <5S+ 0 0 130 -4,-3.1 -3,-0.2 -5,-0.3 -2,-0.1 0.663 126.7 38.0-114.8 -25.2 -14.2 -3.2 2.5 79 78AA N S >< -J 48 0C 17 22,-2.1 4,-1.1 -37,-0.3 -37,-0.3 -0.451 25.8-120.8 -77.1 157.5 -9.1 1.8 18.1 86 83 A E T 4 S+ 0 0 38 -39,-2.3 -38,-0.2 1,-0.2 -1,-0.1 0.800 113.3 60.3 -69.6 -27.9 -7.0 -0.8 19.8 87 84 A D T 4 S+ 0 0 137 -40,-0.5 -1,-0.2 1,-0.2 -39,-0.1 0.905 108.2 43.5 -64.0 -42.7 -9.1 -0.4 23.0 88 85 A S T 4 S+ 0 0 28 1,-0.3 -1,-0.2 19,-0.2 -2,-0.2 0.692 129.7 26.8 -74.5 -25.4 -12.2 -1.4 21.1 89 86 A Y S < S- 0 0 13 -4,-1.1 -38,-0.5 18,-0.1 -37,-0.3 -0.591 85.1-163.9-141.1 74.7 -10.4 -4.3 19.3 90 87 A P - 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