==== 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 1F29 . 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 . 645 3 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27453.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 402 62.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 126 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 . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 42 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 120 18.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 3 0 0 0 6 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 0 0 PARALLEL BRIDGES PER LADDER . 9 3 6 3 9 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 . 3 0 0 0 0 0 0 3 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 0 117 0, 0.0 126,-0.1 0, 0.0 125,-0.0 0.000 360.0 360.0 360.0 -50.7 15.7 18.4 2.6 2 2 A P - 0 0 62 0, 0.0 3,-0.1 0, 0.0 169,-0.1 -0.225 360.0-127.7 -56.1 149.6 16.3 18.5 6.3 3 3 A A S S+ 0 0 52 1,-0.2 168,-3.2 167,-0.1 169,-0.4 0.861 92.0 11.2 -65.5 -35.1 19.6 16.9 7.5 4 4 A A E -A 170 0A 51 166,-0.2 2,-0.4 167,-0.2 -1,-0.2 -0.997 62.2-176.4-149.4 139.2 17.7 14.8 10.1 5 5 A V E +A 169 0A 7 164,-2.2 164,-2.4 -2,-0.3 2,-0.4 -0.999 3.2 177.2-138.1 130.1 14.0 14.0 10.8 6 6 A D E > -A 168 0A 48 -2,-0.4 3,-1.1 162,-0.2 4,-0.3 -0.884 10.3-168.7-135.5 103.3 12.7 12.0 13.7 7 7 A W G > >S+ 0 0 20 160,-2.6 5,-1.9 -2,-0.4 3,-0.9 0.693 85.4 68.1 -65.8 -19.2 8.9 11.7 13.8 8 8 A R G > 5S+ 0 0 94 159,-0.3 3,-1.5 1,-0.2 -1,-0.3 0.863 93.9 60.4 -66.6 -32.4 9.0 10.2 17.3 9 9 A A G < 5S+ 0 0 81 -3,-1.1 -1,-0.2 1,-0.3 -2,-0.2 0.653 102.2 51.0 -67.7 -19.5 10.2 13.6 18.4 10 10 A R G < 5S- 0 0 121 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.2 0.331 117.7-112.7 -98.0 3.0 7.0 15.3 17.2 11 11 A G T < 5S+ 0 0 37 -3,-1.5 -3,-0.2 -4,-0.1 34,-0.2 0.832 80.8 126.7 68.9 34.2 4.9 12.7 19.1 12 12 A A < + 0 0 0 -5,-1.9 2,-0.4 155,-0.1 27,-0.2 0.483 51.5 76.2 -99.8 -4.6 3.6 11.2 15.9 13 13 A V - 0 0 20 -6,-0.3 3,-0.1 -5,-0.2 20,-0.1 -0.910 69.0-140.0-116.5 133.7 4.5 7.5 16.6 14 14 A T - 0 0 7 -2,-0.4 3,-0.1 18,-0.2 -2,-0.1 -0.279 42.6 -73.3 -78.4 171.9 2.8 5.1 19.0 15 15 A A - 0 0 73 1,-0.1 2,-0.2 -2,-0.0 -1,-0.2 -0.161 58.1 -88.2 -63.7 158.0 4.6 2.7 21.3 16 16 A V - 0 0 23 175,-0.2 170,-0.2 -3,-0.1 2,-0.1 -0.473 50.0-155.4 -69.7 134.8 6.3 -0.4 20.0 17 17 A K - 0 0 21 165,-0.4 168,-2.2 -2,-0.2 2,-0.4 -0.451 11.3-119.7-106.0-177.8 4.0 -3.4 19.8 18 18 A D B -I 184 0B 86 166,-0.2 166,-0.2 -2,-0.1 76,-0.1 -0.961 15.9-175.9-130.6 115.5 4.3 -7.2 19.8 19 19 A Q > - 0 0 17 164,-2.2 3,-1.2 -2,-0.4 5,-0.2 0.656 30.1-166.3 -82.2 -14.5 3.2 -9.4 16.9 20 20 A G T 3 - 0 0 34 163,-0.3 -1,-0.2 1,-0.2 75,-0.2 -0.324 58.0 -23.5 66.0-145.7 4.0 -12.6 18.8 21 21 A Q T 3 S+ 0 0 153 73,-2.8 2,-0.4 2,-0.1 -1,-0.2 0.230 112.0 103.1 -84.6 11.5 4.2 -15.9 16.9 22 22 A a S < S- 0 0 2 -3,-1.2 2,-1.7 72,-0.1 3,-0.1 -0.817 74.6-133.7 -98.6 133.8 1.9 -14.6 14.2 23 23 A G + 0 0 29 40,-1.3 3,-0.3 -2,-0.4 42,-0.3 -0.296 64.8 127.9 -81.1 55.8 3.4 -13.6 10.9 24 24 A S >> + 0 0 0 -2,-1.7 3,-1.5 -5,-0.2 4,-1.4 0.063 17.0 123.9-100.8 23.4 1.4 -10.4 10.9 25 25 A C H 3> S+ 0 0 17 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.810 71.3 60.9 -52.0 -35.0 4.3 -7.9 10.3 26 26 A W H 3> S+ 0 0 2 -3,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.834 103.8 49.9 -62.7 -34.3 2.4 -6.6 7.2 27 27 A A H <> S+ 0 0 0 -3,-1.5 4,-2.5 2,-0.2 5,-0.2 0.844 110.6 48.1 -73.7 -37.5 -0.5 -5.5 9.5 28 28 A F H X S+ 0 0 16 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.851 112.4 49.9 -71.6 -34.3 1.8 -3.7 12.0 29 29 A S H X S+ 0 0 2 -4,-2.2 4,-1.5 -5,-0.2 -2,-0.2 0.942 115.3 43.1 -67.4 -47.2 3.6 -1.9 9.1 30 30 A A H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.939 118.5 42.6 -63.8 -51.5 0.2 -0.8 7.6 31 31 A I H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.878 110.5 56.0 -64.9 -40.0 -1.5 0.2 10.8 32 32 A G H X S+ 0 0 2 -4,-2.1 4,-1.7 -5,-0.2 -1,-0.2 0.885 108.8 49.0 -60.3 -37.4 1.6 1.9 12.2 33 33 A N H X S+ 0 0 0 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.915 110.9 48.7 -67.2 -44.4 1.6 4.0 9.0 34 34 A V H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.869 107.8 56.4 -63.8 -37.2 -2.1 4.9 9.4 35 35 A E H X S+ 0 0 1 -4,-2.7 4,-1.7 2,-0.2 11,-0.3 0.922 112.0 41.5 -60.4 -44.6 -1.5 5.8 13.1 36 36 A C H X S+ 0 0 0 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.926 114.7 49.9 -69.3 -46.6 1.1 8.4 12.1 37 37 A Q H X S+ 0 0 23 -4,-2.6 4,-0.7 1,-0.2 -2,-0.2 0.840 109.4 52.8 -61.3 -35.8 -0.8 9.7 9.1 38 38 A W H ><>S+ 0 0 35 -4,-2.3 5,-0.8 2,-0.2 3,-0.7 0.920 110.2 47.1 -66.1 -46.0 -3.9 10.2 11.2 39 39 A F H >X5S+ 0 0 60 -4,-1.7 3,-1.7 1,-0.2 4,-0.7 0.915 110.8 52.3 -61.7 -44.5 -2.1 12.2 13.9 40 40 A L H 3<5S+ 0 0 60 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.632 98.1 65.8 -67.4 -16.3 -0.4 14.3 11.2 41 41 A A T <<5S- 0 0 51 -4,-0.7 -1,-0.3 -3,-0.7 -2,-0.2 0.414 131.6 -89.0 -84.6 0.9 -3.9 15.1 9.7 42 42 A G T <45S+ 0 0 67 -3,-1.7 -3,-0.2 1,-0.3 -2,-0.2 0.780 89.1 119.9 97.9 34.0 -4.6 16.9 12.9 43 43 A H << - 0 0 67 -5,-0.8 -1,-0.3 -4,-0.7 3,-0.1 -0.887 69.4 -89.5-126.0 155.9 -6.1 14.2 15.2 44 44 A P - 0 0 100 0, 0.0 2,-0.2 0, 0.0 -4,-0.1 -0.352 54.8 -91.2 -65.5 144.7 -4.9 12.9 18.6 45 45 A L - 0 0 68 -34,-0.2 2,-0.4 -6,-0.1 -9,-0.1 -0.403 55.0-175.6 -57.4 119.3 -2.5 10.0 18.5 46 46 A T - 0 0 36 -11,-0.3 2,-0.4 -2,-0.2 -32,-0.1 -0.986 27.6-126.2-128.1 132.0 -4.6 6.9 18.6 47 47 A N - 0 0 66 -2,-0.4 39,-2.5 1,-0.0 40,-0.4 -0.619 35.2-158.3 -74.4 125.1 -3.6 3.2 18.8 48 48 A L B -J 85 0C 0 -2,-0.4 2,-0.6 37,-0.3 37,-0.3 -0.618 20.1 -90.0-105.1 167.7 -5.3 1.4 15.9 49 49 A S > + 0 0 0 35,-2.6 4,-0.6 -2,-0.2 35,-0.2 -0.667 31.1 172.4 -89.4 116.0 -6.2 -2.3 15.3 50 50 A E H >> S+ 0 0 3 -2,-0.6 4,-2.2 1,-0.2 3,-0.8 0.863 85.1 64.2 -78.6 -36.2 -3.8 -4.7 13.6 51 51 A Q H 3> S+ 0 0 1 38,-0.4 4,-2.9 1,-0.3 5,-0.4 0.831 90.9 64.6 -55.1 -37.3 -6.2 -7.5 14.5 52 52 A M H 3> S+ 0 0 0 37,-0.3 4,-2.3 1,-0.2 5,-0.4 0.915 109.5 39.0 -52.9 -45.7 -8.9 -6.0 12.3 53 53 A L H < + 0 0 0 -4,-1.8 3,-0.7 -5,-0.4 5,-0.4 -0.609 44.4 173.4 -74.0 100.5 -8.6 -8.7 5.5 58 58 A K T 3 + 0 0 144 -2,-1.2 -1,-0.2 1,-0.2 -4,-0.0 0.399 69.7 72.8 -89.4 -0.4 -9.2 -11.7 3.2 59 59 A T T 3 S+ 0 0 75 11,-0.1 2,-0.2 8,-0.1 -1,-0.2 0.449 104.2 50.1 -87.0 -3.3 -7.1 -10.3 0.3 60 60 A D S < S- 0 0 10 -3,-0.7 6,-0.2 -7,-0.2 5,-0.0 -0.778 89.4-116.9-125.9 172.7 -4.2 -11.2 2.7 61 61 A S > - 0 0 81 4,-2.0 3,-2.7 1,-0.3 4,-0.1 -0.070 32.0-142.6-109.3 35.9 -3.2 -14.3 4.6 62 62 A G G > S+ 0 0 7 -5,-0.4 3,-1.4 1,-0.3 -1,-0.3 -0.180 84.3 4.1 48.9-121.0 -3.3 -13.4 8.3 63 63 A a G 3 S+ 0 0 30 1,-0.3 -40,-1.3 -9,-0.1 -1,-0.3 0.491 128.7 65.3 -74.4 -4.1 -0.5 -15.1 10.3 64 64 A S G < S- 0 0 113 -3,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.309 116.2 -95.1 -97.8 4.4 0.8 -16.5 7.0 65 65 A G < - 0 0 20 -3,-1.4 -4,-2.0 -42,-0.3 -1,-0.3 -0.334 42.9-169.3 110.4 170.8 1.7 -13.0 5.6 66 66 A G - 0 0 29 -6,-0.2 2,-0.4 -5,-0.1 -6,-0.1 -0.967 27.5 -89.9-178.2-174.1 0.3 -10.3 3.5 67 67 A L > - 0 0 87 -2,-0.3 4,-2.0 1,-0.1 3,-0.2 -0.965 18.0-139.7-124.5 135.3 1.1 -7.0 1.7 68 68 A M H > S+ 0 0 14 -2,-0.4 4,-2.3 1,-0.2 5,-0.2 0.884 106.8 53.8 -58.2 -40.1 0.8 -3.5 3.1 69 69 A N H > S+ 0 0 19 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.853 107.2 50.2 -63.4 -37.3 -0.7 -2.3 -0.2 70 70 A N H > S+ 0 0 45 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.893 110.1 52.0 -67.0 -38.8 -3.4 -5.0 -0.2 71 71 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.921 108.5 49.0 -63.0 -47.3 -4.3 -3.9 3.4 72 72 A F H X S+ 0 0 0 -4,-2.3 4,-1.8 1,-0.2 -1,-0.2 0.926 113.4 48.1 -58.2 -45.9 -4.7 -0.2 2.5 73 73 A E H X S+ 0 0 80 -4,-1.9 4,-3.0 1,-0.2 5,-0.3 0.866 109.7 52.4 -63.6 -39.1 -6.9 -1.2 -0.4 74 74 A W H X>S+ 0 0 22 -4,-2.2 4,-2.9 2,-0.2 5,-1.4 0.928 106.2 53.1 -64.0 -47.2 -9.0 -3.5 1.7 75 75 A I H X5S+ 0 0 0 -4,-2.4 6,-2.8 3,-0.2 4,-0.7 0.938 117.4 38.6 -52.9 -47.8 -9.7 -0.8 4.3 76 76 A V H <5S+ 0 0 46 -4,-1.8 4,-0.3 4,-0.2 -2,-0.2 0.944 126.0 32.9 -69.8 -52.0 -10.9 1.5 1.6 77 77 A Q H <5S+ 0 0 141 -4,-3.0 -3,-0.2 -5,-0.1 -2,-0.2 0.794 132.5 25.2 -79.2 -32.0 -12.8 -0.9 -0.7 78 78 A E H <5S+ 0 0 120 -4,-2.9 -3,-0.2 -5,-0.3 -2,-0.1 0.750 126.6 38.5-104.7 -32.0 -14.1 -3.4 1.8 79 78AA N S >< -J 48 0C 13 22,-2.3 4,-1.0 -37,-0.3 3,-0.5 -0.448 27.3-122.4 -75.2 153.8 -9.2 1.5 17.6 86 83 A E T 4 S+ 0 0 47 -39,-2.5 3,-0.5 1,-0.2 -38,-0.1 0.894 110.2 55.6 -66.3 -38.8 -6.9 -1.1 19.2 87 84 A D T 4 S+ 0 0 138 -40,-0.4 -1,-0.2 1,-0.2 -39,-0.1 0.750 109.8 46.6 -68.1 -20.1 -8.8 -1.0 22.5 88 85 A S T 4 S+ 0 0 21 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.647 128.0 25.8 -93.4 -18.1 -12.1 -1.9 20.7 89 86 A Y S < S- 0 0 15 -4,-1.0 -38,-0.4 -3,-0.5 -37,-0.3 -0.536 90.0-164.3-144.0 70.0 -10.5 -4.7 18.6 90 87 A P - 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