==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 31-AUG-09 3IUT . COMPND 2 MOLECULE: CRUZIPAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR I.D.KERR,M.DEBNATH,L.S.BRINEN . 215 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9243.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 2.3 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 . 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 . 3 1.4 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 . 1 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 0 104 0, 0.0 126,-0.1 0, 0.0 127,-0.0 0.000 360.0 360.0 360.0 162.9 -4.5 -17.0 15.3 2 2 A P - 0 0 69 0, 0.0 169,-0.1 0, 0.0 3,-0.1 -0.241 360.0-120.3 -53.8 150.4 -1.7 -17.6 17.9 3 3 A A S S+ 0 0 69 1,-0.2 168,-3.2 167,-0.1 169,-0.5 0.816 94.8 14.1 -64.6 -29.9 -2.2 -15.9 21.3 4 4 A A E -A 170 0A 51 166,-0.3 2,-0.3 167,-0.2 166,-0.2 -0.995 62.4-179.1-148.9 145.6 1.0 -13.8 20.8 5 5 A V E +A 169 0A 20 164,-2.4 164,-2.0 -2,-0.3 2,-0.3 -0.995 5.7 173.9-141.6 139.5 3.4 -13.0 17.9 6 6 A D E > -A 168 0A 51 -2,-0.3 3,-2.3 162,-0.2 4,-0.2 -0.836 14.9-162.8-146.6 103.7 6.6 -10.9 17.9 7 7 A W G > >S+ 0 0 34 160,-2.6 5,-1.6 -2,-0.3 3,-1.4 0.685 86.3 74.8 -62.8 -17.3 8.5 -11.0 14.6 8 8 A R G > 5S+ 0 0 96 1,-0.2 3,-1.7 159,-0.2 -1,-0.3 0.785 82.5 71.2 -61.2 -25.1 11.6 -9.7 16.4 9 9 A A G < 5S+ 0 0 87 -3,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.720 100.6 45.1 -63.8 -20.4 11.9 -13.3 17.8 10 10 A R G < 5S- 0 0 180 -3,-1.4 -1,-0.3 -4,-0.2 -2,-0.2 0.347 116.9-111.1 -98.7 -0.5 12.9 -14.4 14.2 11 11 A G T < 5S+ 0 0 40 -3,-1.7 -3,-0.2 -4,-0.1 34,-0.1 0.800 77.1 135.3 68.9 29.6 15.3 -11.5 13.6 12 12 A A < + 0 0 0 -5,-1.6 2,-0.4 2,-0.1 27,-0.2 0.441 48.0 71.6 -90.1 -2.4 12.9 -10.2 11.0 13 13 A V S S- 0 0 19 -6,-0.2 3,-0.1 -5,-0.1 20,-0.1 -0.955 73.0-134.2-124.8 130.1 13.0 -6.5 11.9 14 14 A T - 0 0 5 -2,-0.4 3,-0.1 18,-0.2 -2,-0.1 -0.271 43.7 -76.2 -70.6 169.4 15.9 -4.0 11.4 15 15 A A - 0 0 76 1,-0.1 2,-0.2 -2,-0.0 -1,-0.2 -0.170 59.0 -85.3 -62.7 156.5 17.1 -1.6 14.1 16 16 A V - 0 0 26 175,-0.2 170,-0.3 -3,-0.1 167,-0.1 -0.472 50.2-157.0 -65.9 135.9 15.1 1.5 15.0 17 17 A K - 0 0 23 165,-0.4 168,-2.3 -2,-0.2 2,-0.4 -0.369 12.2-122.2-108.5-178.0 15.9 4.5 12.8 18 18 A D B -I 184 0B 86 166,-0.2 166,-0.2 -2,-0.1 76,-0.1 -0.923 13.9-173.1-135.8 108.7 15.6 8.2 13.2 19 19 A Q > - 0 0 19 164,-2.6 3,-1.2 -2,-0.4 5,-0.1 0.674 30.2-165.5 -73.7 -19.0 13.5 10.3 10.7 20 20 A G T 3 - 0 0 23 163,-0.3 -1,-0.2 1,-0.2 75,-0.2 -0.319 56.9 -27.2 69.0-145.4 14.7 13.6 12.3 21 21 A Q T 3 S+ 0 0 164 73,-2.8 2,-0.3 2,-0.1 -1,-0.2 0.333 109.3 106.5 -90.7 5.4 13.0 16.8 11.5 22 22 A a S < S- 0 0 2 -3,-1.2 2,-2.0 75,-0.1 3,-0.2 -0.694 76.3-127.7 -81.1 135.6 11.8 15.5 8.0 23 23 A G B S+j 64 0C 29 40,-1.6 42,-0.7 -2,-0.3 3,-0.2 -0.386 70.9 124.6 -77.2 61.1 8.0 14.6 7.7 24 24 A S >> + 0 0 0 -2,-2.0 4,-1.7 1,-0.2 3,-1.4 0.118 16.7 119.5-111.0 19.0 9.1 11.2 6.3 25 25 A C H 3> S+ 0 0 21 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.861 73.8 61.3 -54.0 -38.6 7.3 8.8 8.6 26 26 A W H 3> S+ 0 0 4 -3,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.846 105.3 47.7 -53.6 -38.6 5.4 7.5 5.5 27 27 A A H <> S+ 0 0 0 -3,-1.4 4,-2.9 2,-0.2 5,-0.3 0.879 111.2 48.8 -74.2 -42.1 8.7 6.4 4.1 28 28 A F H X S+ 0 0 17 -4,-1.7 4,-2.5 2,-0.2 5,-0.2 0.904 112.7 49.4 -62.5 -41.8 10.0 4.7 7.3 29 29 A S H X S+ 0 0 2 -4,-2.8 4,-1.8 -5,-0.2 -2,-0.2 0.948 115.6 42.4 -61.6 -50.4 6.7 2.9 7.7 30 30 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.946 117.3 45.6 -63.9 -47.8 6.8 1.6 4.0 31 31 A I H X S+ 0 0 0 -4,-2.9 4,-3.0 2,-0.2 5,-0.2 0.908 110.0 54.0 -65.7 -41.1 10.5 0.7 4.0 32 32 A G H X S+ 0 0 2 -4,-2.5 4,-2.0 -5,-0.3 -1,-0.2 0.926 110.1 48.6 -58.6 -41.8 10.3 -1.0 7.4 33 33 A N H X S+ 0 0 0 -4,-1.8 4,-2.7 -5,-0.2 5,-0.2 0.947 111.5 48.5 -62.1 -43.7 7.5 -3.2 6.0 34 34 A V H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.930 108.7 54.9 -64.3 -42.3 9.5 -4.0 2.8 35 35 A E H X S+ 0 0 0 -4,-3.0 4,-1.9 1,-0.2 11,-0.3 0.925 112.7 41.9 -54.7 -47.5 12.6 -4.9 5.0 36 36 A C H X S+ 0 0 1 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.912 114.4 50.0 -68.7 -43.6 10.6 -7.4 7.0 37 37 A Q H X S+ 0 0 19 -4,-2.7 4,-1.2 2,-0.2 -2,-0.2 0.880 109.2 53.4 -63.4 -38.0 8.7 -8.8 4.0 38 38 A W H ><>S+ 0 0 40 -4,-2.9 5,-0.8 -5,-0.2 3,-0.5 0.951 110.9 45.7 -61.9 -49.3 12.0 -9.3 2.1 39 39 A F H >X5S+ 0 0 54 -4,-1.9 3,-1.4 -5,-0.3 4,-1.0 0.941 111.4 52.7 -56.1 -47.0 13.5 -11.3 5.0 40 40 A L H 3<5S+ 0 0 54 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.681 93.0 70.6 -70.9 -20.2 10.3 -13.4 5.4 41 41 A A T <<5S- 0 0 41 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.1 0.447 130.0 -87.0 -75.2 7.3 10.2 -14.5 1.7 42 42 A G T <45S+ 0 0 67 -3,-1.4 -2,-0.2 1,-0.3 -3,-0.1 0.792 93.9 117.4 92.3 34.3 13.3 -16.6 2.4 43 43 A H S <> + 0 0 0 35,-2.4 3,-1.0 -2,-0.2 4,-0.8 -0.687 27.2 177.0-100.3 100.4 16.7 3.2 1.9 50 50 A E H >> S+ 0 0 4 -2,-1.0 4,-2.7 1,-0.2 3,-0.5 0.849 86.2 66.4 -51.5 -36.6 14.1 5.6 3.1 51 51 A Q H 3> S+ 0 0 2 38,-0.5 4,-2.7 1,-0.3 5,-0.4 0.820 89.8 63.2 -64.4 -27.2 16.0 8.3 1.2 52 52 A M H <> S+ 0 0 1 -3,-1.0 4,-2.1 37,-0.3 5,-0.4 0.932 111.1 38.2 -58.1 -48.5 15.2 6.7 -2.1 53 53 A L H < - 0 0 2 -4,-1.8 3,-1.6 -5,-0.4 5,-0.4 -0.679 48.9-179.1 -83.6 95.6 9.2 9.1 -5.2 58 58 A K T 3 S+ 0 0 151 -2,-1.3 -1,-0.2 1,-0.3 -5,-0.0 0.442 73.8 71.5 -80.7 4.3 7.6 12.1 -6.9 59 59 A T T 3 S+ 0 0 70 11,-0.1 -1,-0.3 8,-0.0 2,-0.2 0.475 100.5 53.4 -90.9 -5.6 4.1 10.7 -6.2 60 60 A D S < S- 0 0 15 -3,-1.6 6,-0.2 -7,-0.2 5,-0.0 -0.615 91.7-115.9-115.7-177.0 4.8 11.5 -2.5 61 61 A S > - 0 0 80 4,-2.4 3,-2.7 1,-0.3 5,-0.1 -0.058 32.5-137.8-123.2 33.3 5.8 14.8 -1.0 62 62 A G T > S- 0 0 11 -5,-0.4 3,-1.2 1,-0.3 -1,-0.3 -0.259 84.8 -0.8 56.9-126.3 9.3 14.3 0.5 63 63 A a T 3 S+ 0 0 23 1,-0.2 -40,-1.6 -9,-0.1 -1,-0.3 0.461 129.2 68.3 -77.3 1.4 9.6 16.0 3.9 64 64 A S B < S-j 23 0C 114 -3,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.199 112.2 -98.1-100.6 8.1 6.0 17.2 3.6 65 65 A G < - 0 0 21 -3,-1.2 -4,-2.4 -42,-0.7 -1,-0.3 -0.326 41.3-170.4 111.9 176.6 4.5 13.8 3.9 66 66 A G - 0 0 31 -6,-0.2 2,-0.4 -5,-0.1 -6,-0.1 -0.960 29.0 -85.3-178.2-164.1 3.1 11.0 1.8 67 67 A L > - 0 0 104 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.996 19.5-139.0-131.4 132.4 1.2 7.7 1.8 68 68 A M H > S+ 0 0 21 -2,-0.4 4,-2.4 1,-0.2 5,-0.2 0.898 107.6 54.7 -57.4 -38.9 2.6 4.2 2.3 69 69 A N H > S+ 0 0 24 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.881 106.4 49.8 -66.4 -35.8 0.4 2.9 -0.4 70 70 A N H > S+ 0 0 59 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.922 109.9 53.2 -63.7 -39.6 1.7 5.5 -2.9 71 71 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.931 108.4 47.8 -60.6 -45.7 5.2 4.5 -1.9 72 72 A F H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.897 113.4 49.4 -61.9 -41.2 4.6 0.8 -2.6 73 73 A E H X S+ 0 0 69 -4,-1.9 4,-3.2 2,-0.2 5,-0.3 0.898 109.0 51.7 -64.7 -41.3 3.0 1.8 -6.0 74 74 A W H X>S+ 0 0 21 -4,-2.7 4,-2.6 1,-0.2 5,-1.4 0.915 106.1 55.0 -61.8 -45.1 5.9 4.0 -7.0 75 75 A I H X5S+ 0 0 0 -4,-2.3 6,-2.7 3,-0.2 4,-0.8 0.943 118.7 33.2 -53.2 -52.4 8.4 1.2 -6.2 76 76 A V H <5S+ 0 0 48 -4,-1.7 4,-0.4 4,-0.2 -2,-0.2 0.930 126.8 37.0 -70.4 -48.4 6.6 -1.2 -8.6 77 77 A Q H <5S+ 0 0 134 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.730 133.1 20.6 -84.0 -26.1 5.3 1.2 -11.3 78 78 A E H <5S+ 0 0 127 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.1 0.618 127.4 41.4-118.5 -22.3 8.3 3.7 -11.5 79 79 A N S >< -K 48 0D 15 22,-2.6 4,-0.7 -37,-0.2 -37,-0.3 -0.461 14.6-132.9 -69.9 149.2 20.1 -0.5 0.3 86 86 A E T >4 S+ 0 0 53 -39,-2.3 3,-0.7 2,-0.2 -38,-0.2 0.863 113.9 60.2 -59.4 -36.4 20.5 2.0 3.1 87 87 A D T 34 S+ 0 0 157 -40,-0.5 -1,-0.2 1,-0.3 -39,-0.1 0.768 111.7 37.9 -57.7 -48.7 24.2 1.0 2.7 88 88 A S T 34 S+ 0 0 23 19,-0.2 -1,-0.3 1,-0.2 -2,-0.2 0.499 131.2 26.1 -83.4 -5.2 24.0 2.2 -0.9 89 89 A Y S << S- 0 0 15 -4,-0.7 -38,-0.5 -3,-0.7 -37,-0.3 -0.611 81.5-160.0-156.9 71.5 21.6 5.5 -0.3 90 90 A P - 0 0 86 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.162 29.4 -91.3 -68.1 155.3 22.0 6.8 3.2 91 91 A Y + 0 0 51 1,-0.1 3,-0.1 -40,-0.0 -42,-0.0 -0.481 47.1 165.7 -61.5 136.7 19.4 9.1 5.0 92 92 A A + 0 0 63 -2,-0.2 3,-0.2 -3,-0.1 5,-0.1 0.061 52.6 82.9-144.1 28.3 20.1 12.8 4.4 93 93 A S > + 0 0 0 1,-0.1 3,-2.5 5,-0.1 -69,-0.1 0.269 45.2 118.2-121.5 15.1 16.9 14.6 5.5 94 94 A G T 3 S+ 0 0 36 1,-0.3 -73,-2.8 2,-0.1 -1,-0.1 0.688 75.9 56.5 -59.5 -25.6 17.4 14.8 9.3 95 95 A E T 3 S- 0 0 177 2,-0.3 -1,-0.3 -3,-0.2 3,-0.1 0.471 123.3-101.8 -82.5 -4.9 17.4 18.7 9.1 96 96 A G S < S+ 0 0 22 -3,-2.5 2,-0.5 1,-0.2 -73,-0.2 0.498 91.3 108.3 102.5 -7.0 14.0 18.7 7.4 97 97 A I - 0 0 125 -5,-0.1 -2,-0.3 -75,-0.1 -1,-0.2 -0.975 57.1-149.6-108.0 120.1 15.3 19.4 3.8 98 98 A S - 0 0 36 -2,-0.5 -5,-0.1 -3,-0.1 3,-0.1 -0.742 18.2-135.1 -85.7 123.0 15.1 16.6 1.3 99 99 A P - 0 0 45 0, 0.0 3,-0.1 0, 0.0 -7,-0.1 -0.289 34.3 -82.4 -71.4 153.3 17.9 16.8 -1.2 100 100 A P - 0 0 117 0, 0.0 -44,-0.1 0, 0.0 -45,-0.1 -0.311 60.0 -88.9 -45.8 146.6 17.3 16.3 -5.0 101 101 A b - 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