==== 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 1EWM . 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) . 9169.0 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 . 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 . 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 . 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 71 0, 0.0 3,-0.7 0, 0.0 126,-0.0 0.000 360.0 360.0 360.0 114.5 0.2 -18.7 15.0 2 2 A P T 3 + 0 0 106 0, 0.0 169,-0.3 0, 0.0 3,-0.1 0.129 360.0 48.4 -6.0 -67.2 -2.5 -17.5 17.4 3 3 A A T 3 S- 0 0 63 1,-0.2 168,-2.7 167,-0.1 169,-0.4 0.912 122.5 -14.8 -57.5 -56.5 -1.2 -16.9 21.0 4 4 A A E < -A 170 0A 49 -3,-0.7 2,-0.4 166,-0.2 166,-0.2 -0.994 57.1-175.2-150.2 136.6 1.9 -14.8 20.5 5 5 A V E +A 169 0A 2 164,-2.1 164,-2.2 -2,-0.3 2,-0.4 -0.999 4.1 176.0-131.7 128.0 4.0 -14.0 17.4 6 6 A D E > -A 168 0A 47 -2,-0.4 3,-1.4 162,-0.2 162,-0.2 -0.844 10.3-171.5-134.6 104.2 7.2 -12.0 17.5 7 7 A W G > >S+ 0 0 20 160,-2.2 5,-1.8 -2,-0.4 3,-1.2 0.697 83.8 68.1 -68.5 -17.5 9.0 -11.8 14.2 8 8 A R G > 5S+ 0 0 88 159,-0.3 3,-0.6 1,-0.2 -1,-0.3 0.780 98.8 53.4 -66.8 -28.0 12.1 -10.1 15.8 9 9 A A G < 5S+ 0 0 82 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.288 103.4 57.6 -84.6 2.3 12.7 -13.5 17.5 10 10 A R G < 5S- 0 0 124 -3,-1.2 -1,-0.2 -4,-0.1 -2,-0.1 -0.015 116.6-106.9-123.2 25.8 12.6 -15.2 14.1 11 11 A G T < 5S+ 0 0 43 -3,-0.6 -3,-0.2 1,-0.1 34,-0.1 0.625 87.6 118.7 57.6 21.2 15.4 -13.3 12.5 12 12 A A < + 0 0 0 -5,-1.8 2,-0.4 155,-0.1 27,-0.2 0.458 53.9 69.6 -97.2 -0.9 13.0 -11.3 10.3 13 13 A V - 0 0 22 -6,-0.3 3,-0.1 -5,-0.2 -2,-0.1 -0.955 67.2-138.1-126.9 134.5 13.5 -7.7 11.4 14 14 A T - 0 0 8 -2,-0.4 3,-0.1 18,-0.2 -2,-0.0 -0.273 42.6 -75.6 -77.3 170.3 16.5 -5.3 10.9 15 15 A A - 0 0 74 1,-0.1 2,-0.2 -2,-0.0 -1,-0.2 -0.176 59.0 -85.2 -63.8 157.8 17.9 -3.0 13.5 16 16 A V - 0 0 25 175,-0.2 170,-0.2 -3,-0.1 2,-0.1 -0.472 50.2-160.9 -68.0 135.2 16.1 0.3 14.5 17 17 A K - 0 0 24 165,-0.4 168,-1.9 -2,-0.2 2,-0.4 -0.407 13.5-117.7-108.7-175.4 16.9 3.2 12.3 18 18 A D B -I 184 0B 82 166,-0.2 166,-0.2 -2,-0.1 76,-0.1 -0.948 13.1-171.5-132.6 117.3 16.7 7.0 12.5 19 19 A Q > - 0 0 15 164,-2.5 3,-1.2 -2,-0.4 5,-0.2 0.699 30.6-167.1 -76.6 -15.4 14.6 9.3 10.2 20 20 A G T 3 - 0 0 28 163,-0.3 -1,-0.2 1,-0.2 75,-0.2 -0.366 58.9 -24.6 66.1-143.7 16.1 12.5 11.7 21 21 A Q T 3 S+ 0 0 158 73,-2.3 2,-0.3 72,-0.1 -1,-0.2 0.423 110.1 105.9 -83.1 -1.3 14.4 15.8 10.9 22 22 A a S < S- 0 0 2 -3,-1.2 2,-1.4 71,-0.1 3,-0.1 -0.590 73.7-132.1 -84.2 141.0 12.8 14.5 7.7 23 23 A G + 0 0 29 40,-1.2 42,-0.4 -2,-0.3 3,-0.3 -0.336 67.4 127.2 -84.9 56.7 9.1 13.7 7.5 24 24 A S >> + 0 0 0 -2,-1.4 4,-1.5 1,-0.2 3,-1.1 0.031 16.0 122.4-105.1 24.3 10.0 10.4 5.9 25 25 A C H 3> S+ 0 0 19 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.840 72.7 60.6 -53.9 -37.4 8.0 8.0 8.2 26 26 A W H 3> S+ 0 0 1 -3,-0.3 4,-1.8 1,-0.2 -1,-0.3 0.828 105.8 46.6 -57.6 -39.5 6.1 6.7 5.2 27 27 A A H <> S+ 0 0 0 -3,-1.1 4,-2.2 2,-0.2 -1,-0.2 0.809 111.5 50.4 -76.4 -35.4 9.4 5.5 3.6 28 28 A F H X S+ 0 0 17 -4,-1.5 4,-2.3 2,-0.2 5,-0.2 0.901 112.6 47.3 -70.1 -37.5 10.7 3.9 6.8 29 29 A S H X S+ 0 0 2 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.932 115.2 45.2 -68.1 -44.6 7.4 2.0 7.2 30 30 A A H X S+ 0 0 0 -4,-1.8 4,-2.0 -5,-0.2 -2,-0.2 0.928 116.9 43.5 -67.3 -44.1 7.3 0.8 3.6 31 31 A I H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 -2,-0.2 0.895 110.9 54.6 -70.8 -39.5 11.0 -0.3 3.5 32 32 A G H X S+ 0 0 4 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.903 110.6 47.5 -59.7 -41.4 10.9 -2.0 6.9 33 33 A N H X S+ 0 0 0 -4,-1.8 4,-2.5 -5,-0.2 -2,-0.2 0.906 111.6 50.1 -64.7 -42.6 7.9 -4.0 5.6 34 34 A V H X S+ 0 0 1 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.911 108.3 53.2 -64.2 -42.4 9.9 -4.9 2.3 35 35 A E H X S+ 0 0 0 -4,-2.7 4,-1.6 2,-0.2 11,-0.3 0.892 113.4 43.1 -58.4 -42.9 12.9 -6.0 4.3 36 36 A C H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.933 114.7 48.5 -68.8 -46.8 10.8 -8.4 6.3 37 37 A Q H X S+ 0 0 20 -4,-2.5 4,-0.7 1,-0.2 -2,-0.2 0.832 109.4 53.9 -65.2 -30.9 8.8 -9.7 3.3 38 38 A W H ><>S+ 0 0 34 -4,-2.5 5,-0.9 2,-0.2 3,-0.5 0.918 110.3 46.4 -68.2 -45.2 12.0 -10.3 1.3 39 39 A F H >X5S+ 0 0 61 -4,-1.6 3,-2.0 1,-0.2 4,-0.7 0.930 110.3 53.0 -61.8 -46.0 13.5 -12.4 4.2 40 40 A L H 3<5S+ 0 0 62 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.655 99.1 64.5 -68.1 -12.1 10.2 -14.4 4.6 41 41 A A T <<5S- 0 0 49 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.392 131.4 -88.0 -88.2 2.3 10.3 -15.2 0.8 42 42 A G T <45S+ 0 0 71 -3,-2.0 -3,-0.2 1,-0.3 -2,-0.2 0.754 90.0 119.1 99.7 29.8 13.5 -17.2 1.3 43 43 A H S < + 0 0 0 35,-2.7 4,-0.6 -2,-0.3 35,-0.2 -0.618 28.7 173.8 -87.8 113.4 17.2 2.0 1.2 50 50 A E H >> S+ 0 0 3 -2,-0.6 4,-2.3 2,-0.2 3,-0.7 0.842 85.4 66.2 -71.5 -36.0 14.6 4.5 2.5 51 51 A Q H 3> S+ 0 0 1 38,-0.4 4,-2.8 1,-0.3 5,-0.5 0.836 90.5 64.0 -57.2 -34.9 16.6 7.3 0.7 52 52 A M H 3> S+ 0 0 0 37,-0.3 4,-2.0 1,-0.2 5,-0.4 0.927 110.7 37.8 -53.1 -46.9 15.6 5.7 -2.7 53 53 A L H < + 0 0 1 -4,-2.1 3,-1.0 -5,-0.4 5,-0.5 -0.603 44.5 176.7 -81.0 100.6 9.5 8.6 -5.5 58 58 A K T 3 S+ 0 0 148 -2,-1.3 -1,-0.2 1,-0.2 -4,-0.0 0.419 70.8 71.1 -84.0 -0.8 7.8 11.5 -7.1 59 59 A T T 3 S+ 0 0 74 11,-0.1 -1,-0.2 12,-0.0 2,-0.2 0.428 104.3 48.2 -91.5 -3.9 4.3 10.3 -6.3 60 60 A D S < S- 0 0 15 -3,-1.0 6,-0.2 -7,-0.2 5,-0.0 -0.696 91.1-114.2-121.2-179.1 5.0 11.2 -2.6 61 61 A S > - 0 0 82 4,-2.0 3,-2.7 1,-0.3 4,-0.2 -0.183 31.4-138.8-119.3 42.2 6.5 14.3 -1.1 62 62 A G G > S+ 0 0 7 -5,-0.5 3,-1.4 1,-0.3 -1,-0.3 -0.077 85.8 3.1 48.4-122.1 10.0 13.5 0.4 63 63 A a G 3 S+ 0 0 25 1,-0.3 -40,-1.2 -9,-0.1 -1,-0.3 0.520 127.4 66.7 -75.8 -2.2 10.5 15.1 3.8 64 64 A S G < S- 0 0 114 -3,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.316 113.9 -98.9 -96.1 7.9 7.0 16.6 3.6 65 65 A G < - 0 0 19 -3,-1.4 -4,-2.0 -42,-0.4 -1,-0.3 -0.404 41.8-169.2 108.7 175.7 5.4 13.1 3.9 66 66 A G - 0 0 30 -6,-0.2 2,-0.4 -2,-0.1 -6,-0.1 -0.953 26.6 -89.5 180.0-164.8 3.8 10.4 1.9 67 67 A L > - 0 0 100 -2,-0.3 4,-2.0 1,-0.1 3,-0.3 -0.996 18.8-137.5-137.4 133.0 1.8 7.2 1.9 68 68 A M H > S+ 0 0 17 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.868 105.7 56.8 -59.7 -38.0 3.2 3.6 2.0 69 69 A N H > S+ 0 0 25 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.833 108.6 46.1 -65.9 -31.7 0.6 2.4 -0.6 70 70 A N H > S+ 0 0 64 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.895 111.4 52.7 -74.7 -38.5 1.9 5.1 -3.1 71 71 A A H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.950 108.9 49.4 -60.1 -45.7 5.5 4.1 -2.3 72 72 A F H X S+ 0 0 0 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.902 113.1 47.0 -61.2 -42.0 4.8 0.3 -3.0 73 73 A E H X S+ 0 0 68 -4,-1.5 4,-2.7 1,-0.2 5,-0.3 0.815 107.8 55.4 -71.0 -29.6 3.2 1.3 -6.3 74 74 A W H X>S+ 0 0 21 -4,-2.1 4,-2.3 2,-0.2 5,-1.3 0.906 106.2 52.6 -66.5 -42.4 6.1 3.6 -7.3 75 75 A I H X5S+ 0 0 0 -4,-2.0 6,-2.2 3,-0.2 4,-0.9 0.957 118.8 35.4 -57.4 -48.6 8.5 0.7 -6.8 76 76 A V H <5S+ 0 0 33 -4,-1.8 4,-0.4 4,-0.2 -2,-0.2 0.968 126.5 35.4 -71.7 -53.9 6.5 -1.6 -9.1 77 77 A Q H <5S+ 0 0 124 -4,-2.7 -3,-0.2 1,-0.1 -2,-0.2 0.765 133.5 20.1 -75.6 -30.4 5.2 0.9 -11.7 78 78 A E H <5S+ 0 0 130 -4,-2.3 -3,-0.2 -5,-0.3 -2,-0.1 0.657 125.8 43.0-115.5 -23.6 8.3 3.3 -12.0 79 78AA N S >< -J 48 0C 22 22,-2.2 4,-1.0 -37,-0.3 3,-0.4 -0.441 25.4-125.7 -71.6 150.7 20.4 -1.8 -0.6 86 83 A E T 4 S+ 0 0 41 -39,-2.0 3,-0.3 1,-0.2 -38,-0.2 0.853 109.9 58.6 -65.5 -34.7 20.9 0.8 2.2 87 84 A D T 4 S+ 0 0 149 -40,-0.4 -1,-0.2 1,-0.2 -39,-0.1 0.806 108.3 43.6 -64.7 -33.3 24.7 0.4 1.8 88 85 A S T 4 S+ 0 0 26 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.2 0.607 130.4 25.8 -87.5 -15.4 24.6 1.4 -1.9 89 86 A Y S < S- 0 0 14 -4,-1.0 -38,-0.4 -3,-0.3 -37,-0.3 -0.584 87.2-169.1-142.7 77.0 22.1 4.3 -1.2 90 87 A P - 0 0 77 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.109 36.4 -81.9 -67.1 164.1 22.6 5.4 2.4 91 88 A Y + 0 0 55 1,-0.1 -72,-0.0 -40,-0.1 -42,-0.0 -0.512 50.9 163.7 -72.0 129.0 20.3 7.8 4.3 92 89 A A + 0 0 58 -2,-0.3 3,-0.3 -3,-0.1 5,-0.2 0.212 55.6 81.1-128.2 7.0 21.1 11.4 3.4 93 89AA S > + 0 0 0 1,-0.2 3,-1.8 5,-0.1 -71,-0.1 0.272 50.3 112.1-104.1 13.8 17.9 13.2 4.6 94 89BA G T 3 S+ 0 0 26 1,-0.3 -73,-2.3 2,-0.1 -1,-0.2 0.687 74.1 58.2 -62.4 -22.9 18.6 13.5 8.4 95 89CA E T 3 S- 0 0 174 -3,-0.3 -1,-0.3 2,-0.3 -2,-0.1 0.639 125.2 -96.9 -83.1 -9.9 19.0 17.3 8.3 96 90 A G S < S+ 0 0 26 -3,-1.8 2,-0.3 1,-0.4 -73,-0.2 0.479 92.6 94.2 112.8 3.2 15.4 17.6 6.9 97 91 A I - 0 0 120 -5,-0.2 -1,-0.4 -75,-0.1 -2,-0.3 -0.913 63.7-135.6-123.2 152.8 16.0 17.9 3.1 98 92 A S - 0 0 50 -2,-0.3 -5,-0.1 -44,-0.1 3,-0.1 -0.916 20.8-139.8-111.1 111.1 16.1 15.3 0.4 99 93 A P - 0 0 50 0, 0.0 3,-0.1 0, 0.0 -7,-0.1 -0.052 42.9 -71.9 -51.2 158.3 19.0 15.6 -2.2 100 94 A P - 0 0 116 0, 0.0 2,-0.2 0, 0.0 -44,-0.1 -0.218 58.3 -97.7 -54.5 145.6 18.3 14.9 -5.9 101 95 A b - 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