==== 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 21-APR-97 1AIM . COMPND 2 MOLECULE: CRUZAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR R.FLETTERICK,S.GILLMOR . 215 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8988.0 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 . 43 20.0 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 . 9 4.2 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 . 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 . 4 0 2 0 4 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 0 113 0, 0.0 126,-0.1 0, 0.0 127,-0.0 0.000 360.0 360.0 360.0 146.1 91.6 -9.4 -5.3 2 2 A P - 0 0 68 0, 0.0 3,-0.1 0, 0.0 169,-0.1 -0.300 360.0-119.6 -59.4 152.1 94.7 -10.1 -3.2 3 3 A A S S+ 0 0 61 1,-0.2 168,-2.8 167,-0.1 169,-0.4 0.849 89.7 1.2 -64.9 -39.9 94.8 -8.6 0.4 4 4 A A E -A 170 0A 49 166,-0.2 2,-0.4 167,-0.2 -1,-0.2 -0.974 61.1-179.7-151.6 138.5 97.9 -6.4 -0.1 5 5 A V E -A 169 0A 6 164,-1.8 164,-2.0 -2,-0.3 2,-0.4 -0.993 1.2-179.5-137.2 135.6 100.2 -5.8 -3.1 6 6 A D E -A 168 0A 41 -2,-0.4 3,-0.5 162,-0.2 162,-0.2 -0.929 11.3-164.8-139.6 112.3 103.3 -3.6 -3.0 7 7 A W S > >S+ 0 0 17 160,-2.4 5,-1.7 -2,-0.4 3,-1.4 0.716 85.3 69.7 -75.1 -14.9 105.1 -3.4 -6.3 8 8 A R G > 5S+ 0 0 90 159,-0.3 3,-1.2 1,-0.3 5,-0.3 0.940 95.9 54.3 -66.6 -39.4 108.2 -1.9 -4.6 9 9 A A G 3 5S+ 0 0 86 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.333 103.1 59.5 -75.6 9.8 108.8 -5.2 -2.8 10 10 A R G < 5S- 0 0 126 -3,-1.4 -1,-0.3 3,-0.0 -2,-0.1 -0.006 116.0-106.8-126.2 26.0 108.7 -6.9 -6.3 11 11 A G T < 5S+ 0 0 45 -3,-1.2 -3,-0.2 1,-0.1 34,-0.2 0.588 88.7 117.7 59.2 16.4 111.6 -5.1 -7.9 12 12 A A < + 0 0 0 -5,-1.7 2,-0.4 27,-0.0 27,-0.2 0.505 53.7 68.9 -92.2 -5.6 109.1 -3.1 -10.1 13 13 A V - 0 0 21 -6,-0.3 2,-0.2 -5,-0.3 -2,-0.1 -0.932 66.5-140.3-125.0 135.8 109.6 0.5 -9.0 14 14 A T - 0 0 8 -2,-0.4 3,-0.1 1,-0.2 22,-0.0 -0.501 42.3 -74.6 -85.6 169.1 112.6 2.9 -9.6 15 15 A A - 0 0 73 -2,-0.2 2,-0.2 1,-0.1 -1,-0.2 0.052 56.4 -86.6 -58.0 158.3 113.9 5.4 -7.0 16 16 A V - 0 0 27 175,-0.2 170,-0.2 1,-0.1 -1,-0.1 -0.537 48.7-165.1 -71.9 137.1 112.2 8.7 -6.0 17 17 A K - 0 0 28 165,-0.4 168,-1.8 -2,-0.2 2,-0.4 -0.413 13.0-119.5-113.0-171.6 113.1 11.7 -8.2 18 18 A D B -I 184 0B 76 166,-0.2 166,-0.2 -2,-0.1 165,-0.1 -0.949 11.4-167.6-142.4 120.9 112.7 15.5 -8.0 19 19 A Q > - 0 0 19 164,-2.3 3,-1.5 -2,-0.4 77,-0.2 0.712 30.9-169.8 -77.2 -18.1 110.8 17.9 -10.2 20 20 A G T 3 - 0 0 27 163,-0.3 -1,-0.2 1,-0.2 75,-0.2 -0.318 60.7 -21.2 67.1-142.8 112.4 21.0 -8.7 21 21 A Q T 3 S+ 0 0 158 73,-2.8 2,-0.3 2,-0.1 -1,-0.2 0.492 111.4 101.1 -82.0 -1.7 111.0 24.4 -9.6 22 22 A a S < S- 0 0 2 -3,-1.5 2,-2.0 71,-0.2 3,-0.2 -0.656 76.8-129.2 -87.0 140.5 109.3 23.1 -12.8 23 23 A G + 0 0 31 40,-1.3 3,-0.3 -2,-0.3 42,-0.1 -0.379 67.8 129.0 -77.7 60.8 105.6 22.4 -12.9 24 24 A S >> + 0 0 0 -2,-2.0 4,-1.6 1,-0.2 3,-1.4 0.185 15.1 121.1-105.8 18.4 106.4 19.0 -14.4 25 25 A C H 3> S+ 0 0 21 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.868 72.7 60.0 -52.2 -38.7 104.5 16.6 -12.1 26 26 A W H 3> S+ 0 0 2 -3,-0.3 4,-2.1 1,-0.2 -1,-0.3 0.852 104.8 48.7 -54.9 -39.0 102.4 15.3 -15.0 27 27 A A H <> S+ 0 0 0 -3,-1.4 4,-2.6 2,-0.2 5,-0.2 0.889 110.2 50.9 -74.9 -37.7 105.6 14.1 -16.8 28 28 A F H X S+ 0 0 17 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.885 111.7 48.2 -67.2 -41.7 106.9 12.3 -13.6 29 29 A S H X S+ 0 0 2 -4,-2.5 4,-1.6 134,-0.2 -2,-0.2 0.934 114.1 45.8 -60.9 -50.9 103.6 10.5 -13.2 30 30 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 -5,-0.2 -2,-0.2 0.943 116.2 44.0 -62.2 -47.9 103.5 9.4 -16.8 31 31 A I H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.912 108.7 56.6 -68.1 -40.2 107.1 8.2 -17.0 32 32 A G H X S+ 0 0 4 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.902 109.0 48.3 -57.9 -40.2 107.0 6.4 -13.6 33 33 A N H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.945 110.2 50.6 -65.1 -44.3 104.1 4.3 -14.8 34 34 A V H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 5,-0.2 0.931 107.9 54.1 -61.9 -44.4 105.9 3.5 -18.1 35 35 A E H X S+ 0 0 1 -4,-2.8 4,-1.9 1,-0.2 11,-0.2 0.952 112.6 42.8 -53.0 -52.0 109.1 2.4 -16.2 36 36 A C H X S+ 0 0 1 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.919 113.3 51.4 -62.4 -43.4 107.0 -0.1 -14.1 37 37 A Q H X S+ 0 0 21 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.890 108.1 52.5 -65.1 -35.8 105.0 -1.4 -17.0 38 38 A W H <>S+ 0 0 34 -4,-2.6 5,-0.8 2,-0.2 3,-0.3 0.934 109.9 48.5 -63.1 -47.7 108.2 -2.1 -19.0 39 39 A F H >X5S+ 0 0 60 -4,-1.9 3,-2.1 1,-0.2 4,-1.0 0.958 110.5 50.8 -57.4 -49.4 109.6 -4.1 -16.2 40 40 A L H 3<5S+ 0 0 60 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.771 97.9 67.4 -64.9 -22.0 106.4 -6.1 -15.8 41 41 A A T 3<5S- 0 0 50 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.382 130.1 -91.6 -75.5 3.7 106.4 -6.8 -19.5 42 42 A G T <45S+ 0 0 69 -3,-2.1 -2,-0.2 1,-0.3 -3,-0.2 0.854 89.4 116.0 94.4 36.8 109.6 -9.0 -18.8 43 43 A H S < + 0 0 0 35,-2.6 4,-0.7 -2,-0.2 35,-0.2 -0.659 28.9 174.5 -89.1 114.8 113.3 10.5 -19.3 50 50 A E H > S+ 0 0 3 -2,-0.6 4,-2.4 2,-0.2 3,-0.3 0.800 85.8 66.6 -73.1 -32.0 110.8 13.1 -18.0 51 51 A Q H >>S+ 0 0 2 38,-0.4 4,-3.0 1,-0.2 5,-0.5 0.902 90.9 63.1 -56.8 -40.9 112.8 15.8 -19.8 52 52 A M H >5S+ 0 0 0 37,-0.3 4,-2.1 2,-0.2 5,-0.4 0.927 110.0 39.3 -47.0 -50.0 111.8 14.2 -23.1 53 53 A L H X5S+ 0 0 0 -4,-0.7 4,-2.6 -3,-0.3 -2,-0.2 0.985 115.0 51.1 -68.5 -52.8 108.2 15.0 -22.3 54 54 A V H <5S+ 0 0 4 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.896 123.2 29.8 -54.2 -45.0 108.8 18.5 -20.7 55 55 A S H <5S+ 0 0 2 -4,-3.0 46,-0.6 -5,-0.2 -1,-0.2 0.860 132.1 30.6 -85.0 -33.9 110.9 19.8 -23.6 56 56 A b H << + 0 0 3 -4,-2.6 3,-1.9 -5,-0.4 5,-0.4 -0.493 45.5 176.0 -82.1 88.0 105.7 17.2 -25.8 58 58 A K T 3 S+ 0 0 153 -2,-1.8 -1,-0.2 1,-0.3 -4,-0.0 0.371 70.7 72.1 -75.1 6.3 104.1 20.2 -27.4 59 59 A T T 3 S+ 0 0 75 11,-0.1 -1,-0.3 12,-0.0 2,-0.2 0.428 103.2 46.9 -95.7 -2.7 100.6 19.0 -26.6 60 60 A D S < S- 0 0 16 -3,-1.9 6,-0.2 -7,-0.2 0, 0.0 -0.749 93.1-111.9-123.7 177.8 101.3 19.9 -23.0 61 61 A S > - 0 0 81 4,-1.8 3,-2.7 1,-0.3 4,-0.2 -0.090 32.3-139.2-115.4 40.2 102.8 23.0 -21.5 62 62 A G G > S+ 0 0 9 -5,-0.4 3,-1.5 1,-0.3 -1,-0.3 -0.129 86.2 5.9 53.9-125.1 106.3 22.1 -20.1 63 63 A a G 3 S+ 0 0 29 1,-0.3 -40,-1.3 -9,-0.1 -1,-0.3 0.419 127.3 65.5 -73.1 3.8 106.9 23.8 -16.8 64 64 A S G < S- 0 0 109 -3,-2.7 -1,-0.3 1,-0.4 2,-0.2 0.579 113.6 -89.0 -98.6 -10.8 103.3 25.2 -16.8 65 65 A G < - 0 0 22 -3,-1.5 -4,-1.8 -4,-0.2 -1,-0.4 -0.713 43.6-172.4 130.0 173.9 101.5 21.8 -16.5 66 66 A G - 0 0 28 -2,-0.2 2,-0.4 -6,-0.2 -6,-0.1 -0.976 26.9 -93.3 174.4-175.6 100.1 19.0 -18.6 67 67 A L > - 0 0 87 -2,-0.3 4,-2.1 1,-0.1 3,-0.4 -0.976 18.3-136.3-131.8 138.5 98.1 15.8 -18.5 68 68 A M H > S+ 0 0 7 -2,-0.4 4,-2.5 1,-0.3 5,-0.2 0.899 106.5 53.6 -60.8 -41.6 99.3 12.2 -18.2 69 69 A N H > S+ 0 0 24 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.859 107.5 50.5 -62.0 -34.7 96.9 11.0 -21.0 70 70 A N H > S+ 0 0 65 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.924 110.4 50.9 -71.8 -37.2 98.2 13.6 -23.4 71 71 A A H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.939 108.1 51.4 -61.5 -47.3 101.8 12.6 -22.7 72 72 A F H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.938 113.9 44.2 -55.8 -48.2 101.0 8.8 -23.3 73 73 A E H X S+ 0 0 63 -4,-2.0 4,-3.1 1,-0.2 5,-0.4 0.870 108.0 56.8 -70.9 -32.6 99.4 9.7 -26.7 74 74 A W H X>S+ 0 0 21 -4,-2.6 4,-2.3 3,-0.2 5,-1.4 0.922 107.4 52.2 -60.1 -40.0 102.2 12.1 -27.7 75 75 A I H X5S+ 0 0 0 -4,-2.2 6,-2.3 3,-0.2 4,-0.9 0.980 118.1 34.9 -59.0 -53.5 104.7 9.1 -27.2 76 76 A V H <5S+ 0 0 32 -4,-1.9 4,-0.4 4,-0.2 5,-0.2 0.966 128.9 34.0 -67.8 -50.5 102.7 6.8 -29.4 77 77 A Q H <5S+ 0 0 129 -4,-3.1 -3,-0.2 1,-0.1 -2,-0.2 0.804 132.2 22.5 -80.6 -34.4 101.5 9.4 -32.1 78 78 A E H <5S+ 0 0 135 -4,-2.3 -3,-0.2 -5,-0.4 -1,-0.1 0.645 126.3 41.5-109.4 -18.0 104.4 11.8 -32.3 79 78AA N S ><> -J 48 0C 25 22,-2.0 4,-0.9 -37,-0.3 3,-0.5 -0.412 27.0-124.2 -69.9 151.6 116.5 6.4 -21.0 86 83 A E G >4 S+ 0 0 45 -39,-2.2 3,-0.9 1,-0.2 -38,-0.2 0.914 110.9 60.7 -64.3 -36.0 117.0 9.1 -18.3 87 84 A D G 34 S+ 0 0 137 -40,-0.4 -1,-0.2 1,-0.3 -39,-0.1 0.832 106.1 44.3 -58.7 -33.9 120.7 8.7 -18.7 88 85 A S G <4 S+ 0 0 23 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.568 128.4 27.4 -89.8 -13.9 120.6 9.8 -22.4 89 86 A Y S << S- 0 0 17 -3,-0.9 -38,-0.4 -4,-0.9 -37,-0.3 -0.567 87.1-166.7-144.5 79.5 118.3 12.7 -21.8 90 87 A P - 0 0 76 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.175 33.3 -85.2 -67.2 158.6 118.8 13.9 -18.2 91 88 A Y + 0 0 56 1,-0.1 -72,-0.0 2,-0.1 -42,-0.0 -0.437 49.7 163.2 -67.8 132.5 116.5 16.3 -16.3 92 89 A A + 0 0 58 -2,-0.2 3,-0.3 -3,-0.1 5,-0.2 0.222 53.1 82.6-133.4 8.4 117.3 19.9 -17.0 93 89AA S > + 0 0 0 1,-0.2 3,-2.3 5,-0.1 -71,-0.2 0.203 49.9 115.9-105.6 23.7 114.3 21.8 -15.9 94 89BA G T 3 S+ 0 0 26 1,-0.3 -73,-2.8 2,-0.1 -1,-0.2 0.832 72.9 58.3 -61.3 -30.8 115.1 22.0 -12.1 95 89CA E T 3 S- 0 0 174 -3,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.420 123.9-101.3 -80.3 4.1 115.4 25.8 -12.3 96 90 A G S < S+ 0 0 32 -3,-2.3 2,-0.3 1,-0.3 -73,-0.2 0.586 91.3 107.8 87.3 15.5 111.7 26.1 -13.5 97 91 A I - 0 0 114 -5,-0.2 -1,-0.3 -75,-0.1 -2,-0.2 -0.920 60.7-142.6-125.6 143.9 112.7 26.7 -17.2 98 92 A S - 0 0 40 -2,-0.3 -5,-0.1 -3,-0.1 3,-0.1 -0.953 18.9-143.1-107.9 115.9 112.3 24.1 -20.0 99 93 A P - 0 0 52 0, 0.0 3,-0.1 0, 0.0 -7,-0.1 -0.384 38.0 -77.1 -68.7 155.8 115.1 24.1 -22.6 100 94 A P - 0 0 115 0, 0.0 -44,-0.1 0, 0.0 -45,-0.1 -0.205 58.4 -95.0 -52.4 141.4 114.4 23.5 -26.3 101 95 A b - 0 0 41 -46,-0.6 2,-0.5 -47,-0.1 -49,-0.1 -0.338 29.8-149.1 -59.5 137.7 113.7 19.9 -27.3 102 96 A T - 0 0 64 -3,-0.1 -46,-0.1 1,-0.1 -47,-0.1 -0.970 8.6-169.6-110.0 123.8 116.6 17.9 -28.7 103 97 A T + 0 0 119 -2,-0.5 2,-0.3 2,-0.0 3,-0.1 0.462 66.6 35.8 -91.4 -7.4 115.5 15.2 -31.2 104 98 A S S S+ 0 0 96 1,-0.1 3,-0.1 3,-0.0 -2,-0.0 -0.820 83.0 63.4-133.9 178.9 118.7 13.2 -31.5 105 99 A G S S+ 0 0 71 1,-0.3 2,-0.2 -2,-0.3 -1,-0.1 0.710 82.8 103.6 79.0 22.6 121.6 12.1 -29.3 106 100 A H - 0 0 40 -3,-0.1 2,-0.4 -17,-0.1 -1,-0.3 -0.747 62.7-126.0-128.4 176.4 119.4 9.9 -27.0 107 101 A T - 0 0 86 -22,-0.3 -22,-2.0 -2,-0.2 2,-0.5 -0.974 20.6-119.6-128.3 142.3 118.7 6.2 -26.6 108 102 A V E +K 84 0D 83 -2,-0.4 -24,-0.3 -24,-0.2 3,-0.1 -0.673 33.6 169.0 -80.6 125.4 115.4 4.3 -26.6 109 103 A G E + 0 0 12 -26,-3.0 2,-0.3 -2,-0.5 -25,-0.2 0.528 63.6 4.3-112.0 -13.7 114.9 2.5 -23.3 110 105 A A E -K 83 0D 2 -27,-1.3 -27,-2.2 2,-0.0 -1,-0.3 -0.972 56.5-153.5-161.5 161.5 111.2 1.4 -23.6 111 106 A T E -K 82 0D 42 -2,-0.3 104,-0.9 -29,-0.2 2,-0.3 -0.961 8.6-165.6-139.1 150.0 108.3 1.4 -26.1 112 107 A I E -B 214 0A 4 -31,-1.1 102,-0.3 -2,-0.3 3,-0.1 -0.949 15.9-151.3-130.8 157.7 104.5 1.4 -25.4 113 108 A T E - 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