==== 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 1EWL . 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) . 9155.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 60.5 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 . 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 . 10 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 11.2 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 . 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 80 0, 0.0 3,-0.6 0, 0.0 126,-0.0 0.000 360.0 360.0 360.0 113.3 -0.1 -19.2 15.0 2 2 A P T 3 + 0 0 106 0, 0.0 169,-0.2 0, 0.0 128,-0.0 0.522 360.0 52.5 -11.6-102.0 -2.5 -17.7 17.6 3 3 A A T 3 S- 0 0 61 168,-0.1 168,-3.0 167,-0.1 169,-0.5 0.455 117.5 -16.4 -21.3 -55.9 -1.3 -16.9 21.2 4 4 A A E < -A 170 0A 46 -3,-0.6 2,-0.4 166,-0.2 166,-0.2 -0.977 55.8-175.5-159.8 136.8 1.8 -14.7 20.6 5 5 A V E +A 169 0A 3 164,-2.4 164,-2.1 -2,-0.3 2,-0.4 -0.995 2.7 178.7-138.0 130.1 4.0 -14.0 17.6 6 6 A D E > -A 168 0A 44 -2,-0.4 3,-0.9 162,-0.2 162,-0.2 -0.906 10.2-168.1-132.2 107.2 7.2 -11.9 17.6 7 7 A W G > >S+ 0 0 16 160,-2.5 5,-1.7 -2,-0.4 3,-1.5 0.706 84.9 69.3 -70.2 -15.9 8.9 -11.7 14.3 8 8 A R G > 5S+ 0 0 90 159,-0.3 3,-1.0 1,-0.3 -1,-0.2 0.892 97.0 54.6 -66.0 -32.7 12.0 -10.1 15.9 9 9 A A G < 5S+ 0 0 84 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.2 0.351 102.8 57.4 -80.6 3.4 12.6 -13.5 17.6 10 10 A R G < 5S- 0 0 129 -3,-1.5 -1,-0.3 -4,-0.0 -2,-0.1 -0.017 116.7-105.9-121.2 26.7 12.5 -15.2 14.2 11 11 A G T < 5S+ 0 0 42 -3,-1.0 -3,-0.2 1,-0.1 34,-0.1 0.612 89.1 117.6 61.4 18.9 15.4 -13.3 12.5 12 12 A A < + 0 0 0 -5,-1.7 2,-0.4 155,-0.1 27,-0.2 0.546 53.4 70.1 -95.4 -8.3 12.9 -11.4 10.4 13 13 A V - 0 0 20 -6,-0.4 3,-0.1 -5,-0.2 2,-0.1 -0.922 68.0-139.9-119.3 135.1 13.4 -7.7 11.5 14 14 A T - 0 0 7 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.333 42.5 -73.0 -78.8 172.2 16.4 -5.4 10.9 15 15 A A - 0 0 73 1,-0.1 2,-0.2 -2,-0.1 -1,-0.2 -0.144 58.4 -87.7 -63.3 156.1 17.8 -3.0 13.5 16 16 A V - 0 0 26 175,-0.2 170,-0.2 -3,-0.1 2,-0.2 -0.490 49.4-160.6 -68.4 133.3 16.0 0.2 14.5 17 17 A K - 0 0 24 165,-0.4 168,-1.8 -2,-0.2 2,-0.4 -0.423 12.9-119.0-107.6-177.5 16.9 3.1 12.3 18 18 A D B -I 184 0B 83 166,-0.2 166,-0.2 -2,-0.2 165,-0.0 -0.968 13.4-171.0-132.4 115.6 16.7 6.9 12.6 19 19 A Q > - 0 0 13 164,-2.4 3,-1.3 -2,-0.4 5,-0.1 0.696 30.6-167.8 -75.2 -16.2 14.7 9.2 10.3 20 20 A G T 3 - 0 0 28 163,-0.4 -1,-0.2 1,-0.2 75,-0.1 -0.357 59.4 -23.9 65.4-140.4 16.3 12.3 11.9 21 21 A Q T 3 S+ 0 0 157 73,-2.7 2,-0.3 2,-0.1 -1,-0.2 0.447 110.0 103.4 -86.3 -2.4 14.6 15.6 11.0 22 22 A a S < S- 0 0 2 -3,-1.3 2,-2.0 72,-0.1 3,-0.1 -0.638 75.3-130.7 -82.1 138.2 13.1 14.4 7.7 23 23 A G + 0 0 30 40,-1.3 3,-0.3 -2,-0.3 42,-0.1 -0.392 65.6 131.8 -79.7 64.7 9.3 13.7 7.8 24 24 A S >> + 0 0 0 -2,-2.0 4,-2.0 1,-0.2 3,-1.0 0.104 15.5 122.9-106.6 26.2 10.1 10.4 6.1 25 25 A C H 3> S+ 0 0 19 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.859 71.4 59.2 -57.8 -34.9 8.1 8.0 8.3 26 26 A W H 3> S+ 0 0 1 -3,-0.3 4,-2.4 1,-0.2 -1,-0.3 0.880 107.0 46.6 -60.5 -39.8 6.2 6.7 5.3 27 27 A A H <> S+ 0 0 0 -3,-1.0 4,-2.9 2,-0.2 5,-0.3 0.909 111.0 50.7 -74.0 -43.1 9.4 5.5 3.7 28 28 A F H X S+ 0 0 17 -4,-2.0 4,-2.6 2,-0.2 5,-0.2 0.939 113.2 46.7 -61.2 -45.2 10.7 3.9 6.9 29 29 A S H X S+ 0 0 2 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.942 115.2 46.0 -59.5 -51.0 7.4 2.0 7.3 30 30 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.2 -2,-0.2 0.945 116.2 43.2 -61.9 -47.9 7.3 0.9 3.7 31 31 A I H X S+ 0 0 0 -4,-2.9 4,-3.1 2,-0.2 -1,-0.2 0.916 111.0 55.1 -68.8 -37.6 10.9 -0.3 3.5 32 32 A G H X S+ 0 0 4 -4,-2.6 4,-2.0 -5,-0.3 -1,-0.2 0.913 110.2 47.8 -59.8 -39.7 10.8 -2.0 6.9 33 33 A N H X S+ 0 0 0 -4,-2.0 4,-2.7 -5,-0.2 -1,-0.2 0.963 111.7 49.0 -65.6 -45.6 7.8 -4.0 5.6 34 34 A V H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.914 108.6 54.1 -62.5 -41.9 9.7 -4.8 2.4 35 35 A E H X S+ 0 0 0 -4,-3.1 4,-1.8 1,-0.2 11,-0.3 0.909 112.4 43.7 -59.2 -42.4 12.8 -6.0 4.4 36 36 A C H X S+ 0 0 1 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.937 114.0 48.9 -70.4 -45.7 10.7 -8.4 6.4 37 37 A Q H X S+ 0 0 19 -4,-2.7 4,-1.4 1,-0.2 -2,-0.2 0.897 109.1 53.9 -63.3 -38.5 8.7 -9.7 3.4 38 38 A W H <>S+ 0 0 36 -4,-2.8 5,-0.7 -5,-0.2 3,-0.4 0.942 110.3 46.6 -58.7 -48.5 11.9 -10.3 1.4 39 39 A F H >X5S+ 0 0 59 -4,-1.8 3,-2.2 1,-0.2 4,-1.1 0.952 111.3 51.6 -57.9 -50.2 13.4 -12.4 4.3 40 40 A L H 3<5S+ 0 0 61 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.724 98.7 65.0 -64.8 -20.1 10.2 -14.4 4.7 41 41 A A T 3<5S- 0 0 48 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.337 131.2 -89.1 -79.4 5.6 10.1 -15.2 0.9 42 42 A G T <45S+ 0 0 69 -3,-2.2 -2,-0.2 1,-0.3 -3,-0.2 0.855 89.4 119.6 93.4 36.9 13.4 -17.2 1.5 43 43 A H S < + 0 0 0 35,-2.8 4,-0.7 -2,-0.3 35,-0.2 -0.611 27.7 176.7 -85.7 113.9 17.1 2.0 1.3 50 50 A E H > S+ 0 0 3 -2,-0.6 4,-2.3 1,-0.2 3,-0.4 0.820 86.1 66.5 -70.1 -29.9 14.6 4.5 2.6 51 51 A Q H > S+ 0 0 1 38,-0.5 4,-2.7 1,-0.2 5,-0.5 0.841 88.9 65.0 -63.9 -31.3 16.5 7.2 0.7 52 52 A M H >>S+ 0 0 0 37,-0.3 4,-2.2 2,-0.2 5,-0.5 0.943 109.5 38.6 -55.9 -47.9 15.5 5.7 -2.6 53 53 A L H X5S+ 0 0 0 -4,-0.7 4,-2.2 -3,-0.4 -2,-0.2 0.977 114.6 52.2 -68.7 -50.5 11.9 6.5 -1.8 54 54 A V H <5S+ 0 0 3 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.849 123.3 28.7 -55.3 -43.0 12.5 10.0 -0.2 55 55 A S H <5S+ 0 0 2 -4,-2.7 46,-0.5 -5,-0.2 -1,-0.2 0.827 130.9 31.6 -87.1 -35.9 14.6 11.2 -3.1 56 56 A b H <5S+ 0 0 13 -4,-2.2 2,-1.3 -5,-0.5 -3,-0.2 0.803 89.5 91.8-103.1 -22.3 13.1 9.3 -6.1 57 57 A D ><< + 0 0 2 -4,-2.2 3,-1.0 -5,-0.5 5,-0.4 -0.515 45.9 178.7 -83.0 96.9 9.4 8.7 -5.4 58 58 A K T 3 S+ 0 0 150 -2,-1.3 -1,-0.2 1,-0.2 -4,-0.0 0.327 72.4 68.9 -77.4 4.6 7.7 11.6 -7.0 59 59 A T T 3 S+ 0 0 77 11,-0.1 2,-0.2 8,-0.1 -1,-0.2 0.431 103.2 51.2-100.1 -4.4 4.2 10.5 -6.1 60 60 A D S < S- 0 0 13 -3,-1.0 6,-0.2 -7,-0.2 0, 0.0 -0.706 91.8-116.5-113.5 178.4 5.1 11.2 -2.4 61 61 A S > - 0 0 82 4,-2.2 3,-2.8 1,-0.3 4,-0.3 -0.127 31.3-137.7-115.8 40.8 6.6 14.4 -0.9 62 62 A G G > S+ 0 0 8 -5,-0.4 3,-1.4 1,-0.3 -1,-0.3 -0.141 85.6 1.9 51.6-124.8 10.1 13.5 0.5 63 63 A a G 3 S+ 0 0 25 1,-0.3 -40,-1.3 -9,-0.1 -1,-0.3 0.516 127.9 66.3 -72.3 -6.3 10.6 15.1 3.9 64 64 A S G < S- 0 0 113 -3,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.596 114.0 -99.5 -89.6 -9.7 7.1 16.7 3.8 65 65 A G < - 0 0 18 -3,-1.4 -4,-2.2 -4,-0.3 -1,-0.3 -0.648 42.3-171.3 125.2 179.5 5.5 13.2 4.1 66 66 A G - 0 0 30 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.1 -0.968 28.5 -84.3 175.7-165.1 3.8 10.6 2.0 67 67 A L >> - 0 0 102 -2,-0.3 4,-2.1 1,-0.1 3,-0.6 -0.993 19.1-137.3-135.5 130.8 1.9 7.3 2.0 68 68 A M H 3> S+ 0 0 14 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.899 105.9 55.0 -53.1 -44.1 3.1 3.7 2.3 69 69 A N H 3> S+ 0 0 23 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.848 108.2 48.7 -62.3 -34.0 0.7 2.5 -0.4 70 70 A N H <> S+ 0 0 59 -3,-0.6 4,-2.7 2,-0.2 -1,-0.2 0.926 110.0 52.3 -70.5 -41.6 2.0 5.1 -2.9 71 71 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.935 109.0 49.4 -56.5 -49.8 5.5 4.1 -2.2 72 72 A F H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.953 113.2 47.1 -57.0 -46.0 4.7 0.4 -2.9 73 73 A E H X S+ 0 0 71 -4,-1.9 4,-3.0 1,-0.2 5,-0.4 0.877 108.4 54.9 -64.9 -36.5 3.1 1.3 -6.1 74 74 A W H X>S+ 0 0 22 -4,-2.7 4,-2.4 2,-0.2 5,-1.6 0.917 106.0 52.8 -63.0 -44.4 6.0 3.6 -7.2 75 75 A I H X5S+ 0 0 0 -4,-2.2 6,-2.5 3,-0.2 4,-0.7 0.966 118.9 35.1 -53.6 -51.7 8.5 0.7 -6.7 76 76 A V H <5S+ 0 0 37 -4,-1.9 4,-0.4 4,-0.2 5,-0.2 0.980 127.0 35.9 -67.6 -57.9 6.4 -1.6 -9.0 77 77 A Q H <5S+ 0 0 125 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.835 133.7 18.3 -70.4 -40.6 5.1 1.0 -11.5 78 78 A E H <5S+ 0 0 130 -4,-2.4 -3,-0.2 -5,-0.4 -1,-0.2 0.657 125.5 44.8-107.8 -23.7 8.1 3.4 -11.8 79 78AA N S >< -J 48 0C 20 22,-2.0 4,-1.2 -37,-0.3 3,-0.3 -0.451 26.1-124.3 -71.4 153.1 20.3 -1.9 -0.6 86 83 A E T 4 S+ 0 0 42 -39,-2.3 3,-0.4 1,-0.2 -38,-0.2 0.903 110.4 58.5 -67.2 -33.4 20.8 0.7 2.2 87 84 A D T 4 S+ 0 0 145 -40,-0.4 -1,-0.2 1,-0.3 -39,-0.1 0.832 109.1 42.7 -66.6 -34.1 24.6 0.3 1.8 88 85 A S T 4 S+ 0 0 25 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.2 0.620 128.4 29.2 -88.3 -16.2 24.4 1.4 -1.9 89 86 A Y S < S- 0 0 16 -4,-1.2 -38,-0.5 -3,-0.4 -37,-0.3 -0.596 88.3-167.5-137.4 79.1 21.9 4.2 -1.3 90 87 A P - 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0 0 44 -46,-0.5 2,-0.5 -3,-0.1 -49,-0.1 -0.533 30.2-156.9 -72.8 134.1 17.5 11.3 -7.0 102 96 A T - 0 0 70 -2,-0.2 -46,-0.1 1,-0.1 -47,-0.1 -0.981 2.0-164.5-111.2 127.3 20.4 9.3 -8.5 103 97 A T + 0 0 115 -2,-0.5 2,-0.2 2,-0.0 3,-0.1 0.409 68.7 38.8 -88.3 -4.5 19.1 6.5 -10.8 104 98 A S S S+ 0 0 95 1,-0.1 3,-0.1 3,-0.0 -2,-0.0 -0.803 79.5 65.8-136.0 177.2 22.4 4.6 -11.0 105 99 A G S S+ 0 0 72 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.752 84.0 104.6 79.5 24.5 25.3 3.6 -8.8 106 100 A H - 0 0 39 -3,-0.1 2,-0.4 -17,-0.1 -1,-0.3 -0.916 64.3-129.2-134.2 161.8 23.1 1.4 -6.6 107 101 A T - 0 0 88 -2,-0.3 -22,-2.0 -22,-0.2 2,-0.3 -0.910 24.2-119.4-113.8 140.8 22.6 -2.4 -6.1 108 102 A V E +K 84 0D 81 -2,-0.4 -24,-0.3 -24,-0.2 3,-0.1 -0.603 33.0 173.3 -78.8 132.3 19.1 -4.1 -6.2 109 103 A G E - 0 0 13 -26,-3.2 2,-0.3 1,-0.4 -25,-0.2 0.631 63.2 -1.0-111.4 -22.3 18.6 -5.8 -2.8 110 105 A A E -K 83 0D 1 -27,-1.6 -27,-2.3 2,-0.0 -1,-0.4 -0.958 57.5-150.8-160.7 161.7 15.0 -6.9 -3.2 111 106 A T E -K 82 0D 56 -2,-0.3 2,-0.3 -29,-0.2 -29,-0.2 -0.955 8.5-165.8-138.0 152.0 12.1 -6.7 -5.6 112 107 A I - 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