==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-AUG-02 1ME3 . COMPND 2 MOLECULE: CRUZIPAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR L.S.BRINEN,L.HUANG,J.A.ELLMAN . 215 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9301.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 128 59.5 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 . 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 . 39 18.1 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 0.000 360.0 360.0 360.0 156.9 -4.8 -17.5 15.2 2 2 A P - 0 0 70 0, 0.0 169,-0.1 0, 0.0 3,-0.1 -0.262 360.0-119.3 -57.4 154.1 -2.0 -18.1 17.7 3 3 A A S S+ 0 0 60 1,-0.2 168,-3.1 167,-0.1 169,-0.5 0.804 92.8 9.2 -63.7 -35.4 -2.5 -16.5 21.1 4 4 A A E -A 170 0A 49 166,-0.2 2,-0.3 167,-0.2 166,-0.2 -0.991 60.0-174.2-149.4 146.7 0.8 -14.5 20.7 5 5 A V E +A 169 0A 9 164,-2.4 164,-2.0 -2,-0.3 2,-0.3 -0.995 4.5 176.9-139.2 136.2 3.4 -13.6 17.9 6 6 A D E > -A 168 0A 52 -2,-0.3 3,-1.2 162,-0.2 162,-0.2 -0.821 5.3-175.9-140.6 96.7 6.7 -11.7 18.1 7 7 A W G > >S+ 0 0 13 160,-2.4 3,-1.4 -2,-0.3 5,-1.3 0.682 75.0 77.8 -66.3 -16.7 8.7 -11.5 14.9 8 8 A R G > 5S+ 0 0 89 159,-0.3 3,-0.5 1,-0.3 -1,-0.2 0.833 95.9 47.0 -62.2 -32.4 11.6 -9.7 16.5 9 9 A A G < 5S+ 0 0 87 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.391 103.1 66.5 -88.1 2.4 12.8 -13.0 18.1 10 10 A R G < 5S- 0 0 136 -3,-1.4 -1,-0.2 -4,-0.1 -2,-0.1 -0.025 113.0-102.8-121.1 23.9 12.5 -14.9 14.8 11 11 A G T < 5S+ 0 0 41 -3,-0.5 -3,-0.1 2,-0.1 34,-0.1 0.547 93.3 107.3 75.1 9.2 15.2 -13.2 12.6 12 12 A A < + 0 0 0 -5,-1.3 2,-0.4 1,-0.1 27,-0.2 0.501 58.5 70.6-103.3 -4.3 12.7 -11.2 10.6 13 13 A V - 0 0 21 -6,-0.4 -2,-0.1 -5,-0.2 3,-0.1 -0.949 64.8-144.6-123.3 127.6 13.2 -7.6 11.9 14 14 A T - 0 0 8 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.235 43.7 -66.6 -77.3 175.4 16.2 -5.2 11.3 15 15 A A - 0 0 71 1,-0.1 2,-0.2 -2,-0.0 -1,-0.2 -0.118 58.6 -92.4 -59.6 156.2 17.5 -2.7 13.9 16 16 A V - 0 0 23 175,-0.2 170,-0.2 -3,-0.1 2,-0.2 -0.495 47.6-152.0 -68.7 136.8 15.5 0.4 15.0 17 17 A K - 0 0 48 165,-0.4 168,-2.2 -2,-0.2 2,-0.4 -0.459 14.3-127.4-108.4 177.1 16.2 3.5 12.9 18 18 A D B -I 184 0B 89 166,-0.2 166,-0.2 -2,-0.2 165,-0.0 -0.955 10.1-168.7-128.6 105.0 16.1 7.3 13.3 19 19 A Q > - 0 0 21 164,-2.6 3,-1.0 -2,-0.4 5,-0.1 0.694 30.9-164.4 -68.5 -16.0 14.1 9.3 10.6 20 20 A G T 3 - 0 0 29 163,-0.3 -1,-0.2 1,-0.2 75,-0.2 -0.324 54.0 -23.2 66.4-149.5 15.7 12.5 11.9 21 21 A Q T 3 S+ 0 0 159 73,-2.7 2,-0.3 2,-0.1 -1,-0.2 0.464 110.9 100.8 -78.7 0.8 14.2 15.9 11.0 22 22 A a S < S- 0 0 3 -3,-1.0 2,-1.8 71,-0.1 3,-0.2 -0.637 76.4-127.7 -91.0 142.5 12.5 14.6 7.8 23 23 A G B +j 64 0C 29 40,-1.5 42,-0.6 -2,-0.3 3,-0.3 -0.353 69.1 125.7 -81.9 60.9 8.8 13.7 7.5 24 24 A S >> + 0 0 0 -2,-1.8 4,-1.9 1,-0.2 3,-1.2 0.132 17.3 119.4-108.5 16.2 9.7 10.3 6.1 25 25 A C H 3> S+ 0 0 20 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.862 73.7 61.2 -51.1 -39.1 7.8 8.0 8.4 26 26 A W H 3> S+ 0 0 2 -3,-0.3 4,-2.2 1,-0.2 -1,-0.3 0.836 105.9 46.7 -55.0 -40.6 5.9 6.6 5.4 27 27 A A H <> S+ 0 0 0 -3,-1.2 4,-2.8 2,-0.2 5,-0.3 0.876 110.8 50.4 -71.6 -40.6 9.2 5.4 3.9 28 28 A F H X S+ 0 0 17 -4,-1.9 4,-2.3 2,-0.2 5,-0.2 0.911 113.1 48.4 -63.3 -41.2 10.5 3.8 7.1 29 29 A S H X S+ 0 0 2 -4,-2.7 4,-2.1 -5,-0.2 -2,-0.2 0.958 115.3 42.4 -61.0 -51.5 7.1 2.0 7.4 30 30 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.930 118.1 45.2 -64.1 -46.9 7.1 0.7 3.8 31 31 A I H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.907 110.6 53.0 -67.6 -40.2 10.8 -0.3 3.8 32 32 A G H X S+ 0 0 3 -4,-2.3 4,-1.9 -5,-0.3 -1,-0.2 0.935 110.2 49.6 -60.2 -42.4 10.6 -2.0 7.2 33 33 A N H X S+ 0 0 0 -4,-2.1 4,-2.6 -5,-0.2 -2,-0.2 0.929 111.4 48.2 -58.8 -48.6 7.7 -4.0 5.8 34 34 A V H X S+ 0 0 0 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.905 108.3 54.7 -59.6 -44.2 9.7 -5.0 2.7 35 35 A E H X S+ 0 0 2 -4,-2.8 4,-2.0 1,-0.2 11,-0.3 0.923 113.0 42.6 -52.2 -47.5 12.7 -6.0 4.8 36 36 A C H X S+ 0 0 0 -4,-1.9 4,-2.2 -5,-0.2 -2,-0.2 0.922 114.4 48.8 -67.8 -46.4 10.6 -8.4 6.8 37 37 A Q H X S+ 0 0 20 -4,-2.6 4,-1.1 2,-0.2 -2,-0.2 0.888 109.8 53.3 -62.8 -39.1 8.6 -9.8 3.9 38 38 A W H ><>S+ 0 0 36 -4,-2.8 5,-1.2 -5,-0.2 3,-0.6 0.953 110.7 46.3 -60.6 -49.6 11.9 -10.4 1.9 39 39 A F H ><5S+ 0 0 61 -4,-2.0 3,-2.1 1,-0.2 4,-0.4 0.922 110.1 53.4 -56.9 -47.1 13.4 -12.4 4.8 40 40 A L H 3<5S+ 0 0 62 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.663 97.8 65.3 -71.7 -14.6 10.2 -14.4 5.3 41 41 A A T <<5S- 0 0 47 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.355 129.8 -93.0 -78.6 0.8 10.3 -15.4 1.6 42 42 A G T < 5S+ 0 0 68 -3,-2.1 -3,-0.2 1,-0.3 -2,-0.2 0.689 87.5 122.6 94.7 21.7 13.6 -17.3 2.4 43 43 A H S + 0 0 0 35,-2.4 4,-0.8 -2,-0.2 35,-0.2 -0.694 28.4 173.1 -96.7 108.6 17.0 2.0 1.5 50 50 A E H > S+ 0 0 4 -2,-0.7 4,-2.6 1,-0.2 3,-0.5 0.847 85.9 66.7 -63.9 -34.6 14.5 4.5 2.7 51 51 A Q H > S+ 0 0 1 38,-0.5 4,-2.9 1,-0.2 5,-0.4 0.875 90.2 62.1 -61.1 -34.4 16.5 7.1 0.8 52 52 A M H > S+ 0 0 0 37,-0.3 4,-2.1 -3,-0.2 5,-0.4 0.935 111.8 38.5 -50.3 -51.1 15.4 5.5 -2.5 53 53 A L H X S+ 0 0 0 -4,-0.8 4,-1.9 -3,-0.5 9,-0.2 0.952 115.0 51.5 -66.0 -50.3 11.8 6.3 -1.7 54 54 A V H < S+ 0 0 4 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.919 124.3 27.5 -58.8 -43.9 12.3 9.7 -0.1 55 55 A S H < S+ 0 0 2 -4,-2.9 46,-0.6 -5,-0.2 -1,-0.2 0.779 131.4 31.4 -85.7 -32.4 14.4 11.0 -3.1 56 56 A b H < S+ 0 0 15 -4,-2.1 2,-1.4 -5,-0.4 -3,-0.2 0.681 90.1 88.5-108.6 -22.8 13.0 9.0 -6.1 57 57 A D >< + 0 0 2 -4,-1.9 3,-1.4 -5,-0.4 5,-0.4 -0.695 48.1 177.2 -81.8 93.5 9.3 8.2 -5.5 58 58 A K T 3 S+ 0 0 150 -2,-1.4 -1,-0.2 1,-0.3 -4,-0.0 0.390 71.7 73.2 -81.3 1.7 7.7 11.3 -7.0 59 59 A T T 3 S+ 0 0 73 11,-0.1 -1,-0.3 8,-0.0 2,-0.2 0.479 101.5 51.1 -84.7 -6.9 4.2 9.9 -6.3 60 60 A D S < S- 0 0 13 -3,-1.4 6,-0.2 -7,-0.2 5,-0.0 -0.618 92.6-115.0-117.8 179.0 5.0 10.8 -2.6 61 61 A S > - 0 0 80 4,-2.4 3,-2.7 1,-0.3 5,-0.1 -0.101 31.8-136.3-120.7 37.3 6.3 14.1 -1.1 62 62 A G T > S- 0 0 11 -5,-0.4 3,-1.2 1,-0.3 -1,-0.3 -0.228 85.1 -1.1 57.5-127.8 9.7 13.4 0.4 63 63 A a T 3 S+ 0 0 25 1,-0.2 -40,-1.5 -9,-0.1 -1,-0.3 0.413 129.2 67.6 -77.6 0.1 10.2 15.0 3.8 64 64 A S B < S-j 23 0C 116 -3,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.234 113.2 -92.8 -99.4 8.6 6.6 16.4 3.5 65 65 A G < - 0 0 21 -3,-1.2 -4,-2.4 -42,-0.6 -1,-0.3 -0.325 41.4-161.3 113.5 173.7 5.0 13.0 3.8 66 66 A G - 0 0 28 -6,-0.2 2,-0.4 -5,-0.1 -6,-0.1 -0.982 24.9 -97.9-177.6 177.3 3.6 10.1 1.8 67 67 A L > - 0 0 106 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.956 19.2-141.1-116.9 129.8 1.4 7.0 1.7 68 68 A M H > S+ 0 0 18 -2,-0.4 4,-2.3 1,-0.2 5,-0.2 0.897 105.8 54.2 -56.9 -40.8 2.8 3.4 2.1 69 69 A N H > S+ 0 0 23 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.882 106.9 50.1 -66.1 -35.9 0.4 2.2 -0.6 70 70 A N H > S+ 0 0 52 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.925 111.0 51.1 -61.5 -42.0 1.7 4.8 -3.1 71 71 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.919 108.9 48.9 -62.3 -45.1 5.2 3.7 -2.3 72 72 A F H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.902 113.0 48.6 -62.6 -41.1 4.5 0.0 -2.9 73 73 A E H X S+ 0 0 92 -4,-1.9 4,-2.8 -5,-0.2 5,-0.3 0.878 110.4 51.2 -67.0 -39.7 2.8 0.9 -6.2 74 74 A W H X>S+ 0 0 22 -4,-2.5 4,-2.6 2,-0.2 5,-1.3 0.908 105.6 55.4 -63.6 -42.7 5.8 3.1 -7.3 75 75 A I H X5S+ 0 0 0 -4,-2.4 6,-2.5 3,-0.2 4,-0.8 0.949 118.0 34.7 -56.7 -46.2 8.3 0.3 -6.6 76 76 A V H <5S+ 0 0 41 -4,-1.6 4,-0.4 4,-0.2 -2,-0.2 0.913 126.1 37.5 -73.6 -45.3 6.4 -2.0 -8.9 77 77 A Q H <5S+ 0 0 144 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.841 133.4 18.2 -81.3 -35.3 5.2 0.5 -11.6 78 78 A E H <5S+ 0 0 132 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.1 0.627 126.2 45.0-113.4 -21.3 8.2 2.8 -11.9 79 78AA N S >< -K 48 0D 29 22,-2.3 4,-0.8 -37,-0.2 -37,-0.3 -0.423 24.8-125.0 -63.6 147.8 20.4 -1.9 -0.2 86 83 A E T >4 S+ 0 0 39 -39,-2.4 3,-1.0 1,-0.2 -38,-0.2 0.918 110.3 56.7 -54.3 -46.6 21.0 0.7 2.5 87 84 A D T 34 S+ 0 0 146 -40,-0.4 -1,-0.2 1,-0.3 -39,-0.1 0.864 110.4 43.1 -59.9 -34.0 24.7 0.4 2.0 88 85 A S T 34 S+ 0 0 28 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.2 0.575 130.9 24.3 -90.6 -13.2 24.5 1.3 -1.7 89 86 A Y S << S- 0 0 14 -3,-1.0 -38,-0.5 -4,-0.8 -37,-0.3 -0.545 89.4-166.7-150.7 69.6 21.9 4.2 -1.2 90 87 A P - 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