==== 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 1EWP . COMPND 2 MOLECULE: CRUZAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR S.A.GILLMOR . 216 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9031.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 61.1 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 19.4 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 . 12 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 18.5 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 71 0, 0.0 3,-0.3 0, 0.0 126,-0.1 0.000 360.0 360.0 360.0 129.4 -0.2 -17.8 15.4 2 2 A P + 0 0 107 0, 0.0 2,-0.5 0, 0.0 169,-0.1 -0.096 360.0 39.2 16.1-141.1 -3.0 -17.1 17.7 3 3 A A S S- 0 0 55 168,-0.1 168,-3.3 167,-0.1 169,-0.5 -0.073 125.4 -21.7 27.4 -79.0 -1.4 -16.5 21.2 4 4 A A E -A 170 0A 48 -2,-0.5 2,-0.3 -3,-0.3 166,-0.2 -0.991 52.2-177.3-157.4 140.7 1.8 -14.5 20.4 5 5 A V E -A 169 0A 3 164,-2.1 164,-2.0 -2,-0.3 2,-0.4 -0.981 1.3-179.0-138.4 135.0 4.1 -13.9 17.4 6 6 A D E > -A 168 0A 41 -2,-0.3 3,-0.9 162,-0.2 162,-0.2 -0.891 9.6-166.9-137.2 105.4 7.3 -11.7 17.6 7 7 A W G > >S+ 0 0 19 160,-2.5 5,-1.8 -2,-0.4 3,-1.3 0.709 85.2 68.4 -70.9 -14.7 9.0 -11.6 14.2 8 8 A R G > 5S+ 0 0 93 159,-0.3 3,-1.2 1,-0.3 -1,-0.2 0.890 98.3 53.2 -67.7 -33.4 12.2 -10.1 15.8 9 9 A A G < 5S+ 0 0 83 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.2 0.321 103.1 59.2 -80.6 6.0 12.6 -13.5 17.5 10 10 A R G < 5S- 0 0 120 -3,-1.3 -1,-0.3 -4,-0.0 -2,-0.2 0.096 116.0-110.4-116.0 11.6 12.4 -15.1 14.0 11 11 A G T < 5S+ 0 0 44 -3,-1.2 34,-0.2 1,-0.1 -3,-0.2 0.647 86.5 117.8 67.7 20.1 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 0.408 51.7 72.2-100.9 0.0 13.0 -11.2 10.3 13 13 A V - 0 0 21 -6,-0.3 2,-0.1 -5,-0.2 3,-0.1 -0.957 66.5-138.6-125.7 134.3 13.6 -7.6 11.4 14 14 A T - 0 0 8 -2,-0.4 3,-0.1 1,-0.2 -2,-0.1 -0.373 42.5 -73.3 -79.4 172.3 16.6 -5.3 10.8 15 15 A A - 0 0 73 1,-0.1 2,-0.2 -2,-0.1 -1,-0.2 -0.041 57.5 -88.9 -63.8 154.4 18.0 -2.9 13.5 16 16 A V - 0 0 25 175,-0.2 170,-0.2 -3,-0.1 -1,-0.1 -0.527 49.4-161.0 -64.3 135.7 16.2 0.3 14.5 17 17 A K - 0 0 25 165,-0.4 168,-2.1 -2,-0.2 2,-0.4 -0.384 13.9-117.1-111.4-173.1 17.2 3.3 12.3 18 18 A D B -I 184 0B 83 166,-0.2 166,-0.2 -2,-0.1 76,-0.0 -0.965 12.2-169.5-135.4 114.2 17.0 7.1 12.6 19 19 A Q > - 0 0 13 164,-2.5 3,-1.5 -2,-0.4 5,-0.2 0.667 31.8-166.7 -76.6 -14.7 14.9 9.4 10.3 20 20 A G T 3 - 0 0 33 163,-0.3 -1,-0.2 1,-0.2 75,-0.2 -0.309 58.1 -26.0 65.5-144.2 16.7 12.4 11.8 21 21 A Q T 3 S+ 0 0 159 73,-2.7 2,-0.3 2,-0.1 -1,-0.2 0.395 110.8 104.3 -84.7 0.9 15.1 15.8 11.1 22 22 A a S < S- 0 0 2 -3,-1.5 2,-2.0 1,-0.1 3,-0.2 -0.691 75.7-130.2 -85.6 139.3 13.5 14.6 7.8 23 23 A G B +j 64 0C 11 40,-1.2 42,-0.5 -2,-0.3 3,-0.3 -0.320 68.8 126.7 -79.6 59.4 9.7 14.0 7.8 24 24 A S >> + 0 0 0 -2,-2.0 4,-1.7 -5,-0.2 3,-1.4 0.186 15.9 120.1-106.2 14.9 10.4 10.6 6.2 25 25 A C H 3> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.835 73.2 61.0 -51.6 -32.7 8.6 8.2 8.6 26 26 A W H 3> S+ 0 0 0 -3,-0.3 4,-2.3 1,-0.2 -1,-0.3 0.886 105.7 47.2 -58.1 -39.6 6.4 7.0 5.6 27 27 A A H <> S+ 0 0 0 -3,-1.4 4,-2.8 2,-0.2 5,-0.3 0.911 110.5 50.7 -75.5 -41.8 9.6 5.8 3.8 28 28 A F H X S+ 0 0 17 -4,-1.7 4,-2.5 2,-0.2 5,-0.2 0.917 112.5 48.0 -63.9 -40.2 11.0 4.0 7.0 29 29 A S H X S+ 0 0 3 -4,-2.7 4,-2.0 -5,-0.2 -2,-0.2 0.948 114.8 45.2 -61.1 -49.5 7.6 2.2 7.4 30 30 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.936 117.2 43.0 -65.0 -44.1 7.4 1.2 3.7 31 31 A I H X S+ 0 0 0 -4,-2.8 4,-2.9 2,-0.2 -1,-0.2 0.907 110.5 55.4 -71.9 -38.2 11.1 -0.0 3.5 32 32 A G H X S+ 0 0 4 -4,-2.5 4,-2.1 -5,-0.3 -1,-0.2 0.925 109.2 49.0 -58.4 -40.8 11.0 -1.8 6.9 33 33 A N H X S+ 0 0 0 -4,-2.0 4,-2.7 -5,-0.2 5,-0.2 0.948 111.2 48.8 -63.7 -44.3 8.0 -3.8 5.6 34 34 A V H X S+ 0 0 1 -4,-2.0 4,-2.9 2,-0.2 5,-0.2 0.916 108.1 54.8 -62.5 -43.5 9.9 -4.6 2.4 35 35 A E H X S+ 0 0 0 -4,-2.9 4,-1.8 1,-0.2 11,-0.3 0.916 113.1 42.2 -56.1 -44.7 13.0 -5.8 4.4 36 36 A C H X S+ 0 0 1 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.930 114.8 48.9 -70.7 -45.0 10.8 -8.2 6.4 37 37 A Q H X S+ 0 0 21 -4,-2.7 4,-1.3 1,-0.2 -2,-0.2 0.891 109.1 53.8 -63.6 -37.2 8.8 -9.5 3.4 38 38 A W H <>S+ 0 0 37 -4,-2.9 5,-0.9 -5,-0.2 3,-0.5 0.943 110.4 47.0 -62.2 -45.9 11.9 -10.0 1.4 39 39 A F H >X5S+ 0 0 60 -4,-1.8 3,-1.9 1,-0.2 4,-0.8 0.944 110.8 51.8 -59.6 -47.0 13.4 -12.2 4.2 40 40 A L H 3<5S+ 0 0 60 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.701 98.9 65.3 -67.0 -16.1 10.1 -14.2 4.5 41 41 A A T 3<5S- 0 0 50 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.347 130.5 -89.0 -84.7 3.6 10.1 -14.9 0.8 42 42 A G T <45S+ 0 0 69 -3,-1.9 -2,-0.2 1,-0.3 -3,-0.2 0.777 90.0 117.5 99.9 29.0 13.3 -17.0 1.3 43 43 A H S < + 0 0 0 35,-2.8 4,-0.7 -2,-0.2 35,-0.2 -0.663 29.5 173.5 -92.5 112.3 17.2 2.1 1.2 50 50 A E H > S+ 0 0 3 -2,-0.7 4,-2.3 1,-0.2 3,-0.5 0.848 85.7 67.0 -71.5 -33.6 14.8 4.7 2.6 51 51 A Q H > S+ 0 0 1 38,-0.4 4,-3.0 1,-0.2 5,-0.4 0.875 90.4 63.5 -55.9 -37.9 16.8 7.4 0.8 52 52 A M H > S+ 0 0 0 37,-0.3 4,-2.3 2,-0.2 5,-0.4 0.927 110.5 38.1 -51.7 -48.5 15.7 5.9 -2.6 53 53 A L H X S+ 0 0 0 -4,-0.7 4,-2.2 -3,-0.5 9,-0.2 0.978 115.1 51.3 -69.4 -50.9 12.1 6.8 -1.7 54 54 A V H < S+ 0 0 4 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.893 123.7 30.8 -53.6 -45.3 12.7 10.2 0.0 55 55 A S H < S+ 0 0 0 -4,-3.0 46,-0.6 -5,-0.2 -1,-0.2 0.837 130.3 29.0 -82.4 -36.0 14.8 11.4 -3.0 56 56 A b H < S+ 0 0 15 -4,-2.3 2,-1.3 -5,-0.4 -3,-0.2 0.669 89.5 93.3-107.6 -16.7 13.2 9.6 -6.0 57 57 A D >< + 0 0 2 -4,-2.2 3,-1.1 -5,-0.4 5,-0.4 -0.604 44.5 177.8 -85.7 101.1 9.6 9.0 -5.3 58 58 A K T 3 S+ 0 0 155 -2,-1.3 -1,-0.2 1,-0.2 -4,-0.0 0.455 71.8 70.5 -84.1 3.1 7.9 12.0 -6.8 59 59 A T T 3 S+ 0 0 76 11,-0.1 -1,-0.2 12,-0.0 2,-0.2 0.477 103.8 49.3 -92.3 -7.1 4.3 10.8 -5.9 60 60 A D S < S- 0 0 13 -3,-1.1 6,-0.2 -7,-0.2 5,-0.0 -0.678 92.4-115.2-115.4 179.4 5.2 11.5 -2.3 61 61 A S > - 0 0 68 4,-2.1 3,-2.6 1,-0.3 5,-0.1 -0.048 30.8-138.1-117.6 38.0 6.8 14.6 -0.8 62 62 A G T > S+ 0 0 6 -5,-0.4 3,-1.3 1,-0.3 -1,-0.3 -0.213 85.7 1.6 54.9-126.0 10.3 13.7 0.6 63 63 A a T 3 S+ 0 0 25 1,-0.3 -40,-1.2 -9,-0.1 -1,-0.3 0.468 128.2 66.8 -75.5 0.3 10.9 15.3 4.0 64 64 A S B < S-j 23 0C 95 -3,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.227 114.8 -88.1-102.3 12.7 7.4 16.9 4.0 65 65 A G < - 0 0 0 -3,-1.3 -4,-2.1 -42,-0.5 -1,-0.3 -0.310 44.4-169.9 112.5 167.9 5.6 13.6 4.2 66 66 A G - 0 0 0 -6,-0.2 2,-0.4 -5,-0.1 -6,-0.1 -0.950 25.4 -98.8-175.4-172.2 4.2 10.7 2.2 67 67 A L > - 0 0 59 -2,-0.3 4,-2.3 150,-0.2 3,-0.3 -0.996 18.0-136.8-134.2 134.1 2.1 7.6 2.2 68 68 A M H > S+ 0 0 5 -2,-0.4 4,-2.4 1,-0.2 5,-0.2 0.891 105.8 55.9 -62.0 -38.9 3.3 4.0 2.4 69 69 A N H > S+ 0 0 22 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.898 108.7 46.2 -62.1 -38.8 0.7 2.9 -0.3 70 70 A N H > S+ 0 0 62 -3,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.936 110.8 54.4 -68.1 -40.5 2.0 5.5 -2.8 71 71 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.912 108.3 48.5 -59.0 -43.9 5.6 4.5 -2.0 72 72 A F H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.948 113.5 46.7 -64.1 -43.4 4.8 0.8 -2.8 73 73 A E H X S+ 0 0 57 -4,-2.1 4,-3.0 1,-0.2 5,-0.4 0.863 107.7 55.9 -71.0 -29.5 3.2 1.7 -6.1 74 74 A W H X>S+ 0 0 22 -4,-2.6 4,-2.4 2,-0.2 5,-1.2 0.937 106.1 52.4 -65.6 -42.2 6.1 4.1 -7.1 75 75 A I H X5S+ 0 0 0 -4,-2.0 6,-2.6 3,-0.2 4,-0.9 0.953 118.0 37.4 -57.2 -45.4 8.5 1.1 -6.7 76 76 A V H <5S+ 0 0 35 -4,-1.8 4,-0.4 4,-0.2 -2,-0.2 0.967 125.7 34.3 -70.8 -51.8 6.4 -1.1 -9.0 77 77 A Q H <5S+ 0 0 123 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.840 133.0 21.8 -80.1 -34.0 5.2 1.5 -11.6 78 78 A E H <5S+ 0 0 130 -4,-2.4 -3,-0.2 -5,-0.4 -1,-0.2 0.617 124.9 43.1-111.9 -17.5 8.2 3.8 -11.8 79 78AA N S >< -K 48 0D 20 22,-2.3 4,-0.9 -37,-0.3 -37,-0.3 -0.444 24.8-126.6 -68.8 152.0 20.4 -1.8 -0.7 86 83 A E T >4 S+ 0 0 46 -39,-2.1 3,-0.7 1,-0.2 -38,-0.2 0.905 110.6 59.3 -65.5 -36.6 20.9 0.8 2.1 87 84 A D T 34 S+ 0 0 126 -40,-0.4 -1,-0.2 1,-0.3 -39,-0.1 0.879 108.8 42.2 -58.3 -41.8 24.7 0.3 1.7 88 85 A S T 34 S+ 0 0 24 1,-0.3 -1,-0.3 19,-0.2 -2,-0.2 0.564 129.0 28.2 -88.4 -11.4 24.5 1.4 -2.0 89 86 A Y S << S- 0 0 17 -4,-0.9 -38,-0.4 -3,-0.7 -37,-0.3 -0.522 88.1-166.9-143.2 77.1 22.1 4.3 -1.3 90 87 A P - 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