==== 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 21-APR-97 2AIM . COMPND 2 MOLECULE: CRUZAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA CRUZI; . AUTHOR 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) . 9093.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.9 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 . 14 6.5 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 . 41 19.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.8 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 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 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 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,-0.2 0, 0.0 126,-0.1 0.000 360.0 360.0 360.0 118.9 -0.1 -17.7 15.5 2 2 A P + 0 0 104 0, 0.0 2,-0.8 0, 0.0 169,-0.0 -0.106 360.0 37.4 27.1-157.4 -2.9 -17.2 17.7 3 3 A A S S- 0 0 56 168,-0.1 168,-3.3 167,-0.1 169,-0.5 -0.168 126.8 -20.6 40.3 -83.7 -1.4 -16.6 21.2 4 4 A A E -A 170 0A 47 -2,-0.8 2,-0.3 166,-0.3 166,-0.2 -0.995 53.0-177.1-153.3 146.2 1.7 -14.5 20.5 5 5 A V E -A 169 0A 4 164,-2.5 164,-2.2 -2,-0.3 2,-0.4 -0.957 0.7-179.3-143.2 128.4 4.0 -13.9 17.5 6 6 A D E > -A 168 0A 46 -2,-0.3 3,-0.7 162,-0.2 162,-0.2 -0.944 10.4-166.0-128.8 112.4 7.2 -11.8 17.6 7 7 A W G > >S+ 0 0 17 160,-2.7 5,-1.7 -2,-0.4 3,-1.1 0.722 85.3 69.8 -72.9 -13.9 8.9 -11.6 14.2 8 8 A R G > 5S+ 0 0 91 159,-0.3 3,-1.5 1,-0.3 5,-0.3 0.927 95.9 54.1 -66.0 -39.5 12.0 -10.2 15.8 9 9 A A G < 5S+ 0 0 86 -3,-0.7 -1,-0.3 1,-0.3 -2,-0.2 0.488 102.3 59.7 -72.4 -4.4 12.6 -13.6 17.4 10 10 A R G < 5S- 0 0 116 -3,-1.1 -1,-0.3 -4,-0.2 -2,-0.2 0.028 115.1-113.3-106.7 21.4 12.4 -15.1 13.9 11 11 A G T < 5S+ 0 0 43 -3,-1.5 -3,-0.2 1,-0.1 34,-0.2 0.597 84.1 120.2 60.7 14.9 15.4 -13.1 12.6 12 12 A A < + 0 0 0 -5,-1.7 2,-0.4 155,-0.1 27,-0.2 0.387 51.0 74.0 -94.5 4.6 13.0 -11.2 10.3 13 13 A V - 0 0 22 -5,-0.3 3,-0.1 -6,-0.3 2,-0.1 -0.957 67.2-139.4-127.4 133.1 13.5 -7.6 11.4 14 14 A T - 0 0 7 -2,-0.4 3,-0.1 18,-0.2 -2,-0.0 -0.349 43.9 -75.0 -77.7 169.5 16.4 -5.2 10.8 15 15 A A - 0 0 74 1,-0.1 2,-0.2 -2,-0.1 -1,-0.2 -0.022 58.8 -87.0 -56.1 160.3 17.8 -2.9 13.5 16 16 A V - 0 0 25 175,-0.1 170,-0.2 -3,-0.1 2,-0.2 -0.586 50.1-158.6 -71.3 135.3 15.8 0.3 14.5 17 17 A K - 0 0 25 165,-0.4 168,-1.8 -2,-0.2 2,-0.4 -0.456 11.9-117.5-105.8-177.6 16.8 3.3 12.2 18 18 A D B -I 184 0B 81 166,-0.2 166,-0.2 -2,-0.2 165,-0.0 -0.951 16.9-174.7-131.3 117.2 16.6 7.1 12.6 19 19 A Q > - 0 0 21 164,-2.6 3,-1.1 -2,-0.4 77,-0.1 0.825 28.4-176.2 -74.0 -32.1 14.6 9.4 10.4 20 20 A G T 3 - 0 0 29 163,-0.4 4,-0.2 1,-0.2 -1,-0.2 -0.349 60.5 -16.9 68.2-150.7 15.9 12.5 12.1 21 21 A Q T 3 S+ 0 0 153 73,-2.4 2,-0.3 2,-0.1 -1,-0.2 0.459 110.4 101.9 -68.0 -5.2 14.5 15.9 11.0 22 22 A a S < S- 0 0 2 -3,-1.1 2,-1.5 1,-0.1 3,-0.1 -0.602 74.7-132.1 -84.3 143.0 13.0 14.5 7.7 23 23 A G B +j 64 0C 28 40,-0.9 42,-0.6 -2,-0.3 3,-0.2 -0.444 69.1 123.4 -85.1 63.1 9.3 13.8 7.5 24 24 A S >> + 0 0 0 -2,-1.5 4,-1.8 -4,-0.2 3,-1.2 0.049 17.3 120.8-113.1 22.5 10.1 10.4 6.0 25 25 A C H 3> S+ 0 0 19 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.861 74.4 61.2 -57.8 -32.6 8.3 8.1 8.4 26 26 A W H 3> S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.865 103.7 48.1 -58.1 -38.4 6.3 6.9 5.4 27 27 A A H <> S+ 0 0 0 -3,-1.2 4,-2.7 2,-0.2 5,-0.3 0.882 109.9 52.0 -77.1 -38.1 9.4 5.6 3.8 28 28 A F H X S+ 0 0 19 -4,-1.8 4,-2.7 2,-0.2 5,-0.2 0.929 111.8 46.5 -64.4 -41.6 10.6 3.9 6.9 29 29 A S H X S+ 0 0 2 -4,-2.6 4,-2.2 134,-0.2 -2,-0.2 0.968 115.8 45.2 -60.5 -52.5 7.3 2.0 7.3 30 30 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.951 118.4 41.5 -60.8 -52.9 7.3 1.0 3.6 31 31 A I H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.2 0.925 112.3 54.8 -63.5 -43.1 10.9 -0.1 3.4 32 32 A G H X S+ 0 0 3 -4,-2.7 4,-1.7 -5,-0.3 -1,-0.2 0.882 109.6 47.8 -57.2 -42.2 10.8 -1.8 6.9 33 33 A N H X S+ 0 0 0 -4,-2.2 4,-2.6 -5,-0.2 -1,-0.2 0.948 111.5 50.1 -63.2 -46.9 7.9 -3.9 5.7 34 34 A V H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 -2,-0.2 0.891 107.1 54.6 -59.3 -44.3 9.7 -4.7 2.4 35 35 A E H X S+ 0 0 1 -4,-2.7 4,-1.7 1,-0.2 11,-0.3 0.899 112.8 43.3 -55.4 -41.5 12.9 -5.8 4.3 36 36 A C H X S+ 0 0 1 -4,-1.7 4,-2.5 -5,-0.2 -2,-0.2 0.920 113.3 50.5 -73.5 -44.0 10.8 -8.3 6.4 37 37 A Q H X S+ 0 0 17 -4,-2.6 4,-1.4 1,-0.2 -2,-0.2 0.904 108.9 52.2 -61.0 -43.2 8.8 -9.5 3.4 38 38 A W H <>S+ 0 0 35 -4,-3.0 5,-0.8 2,-0.2 3,-0.3 0.915 110.2 48.6 -59.4 -45.6 12.0 -10.2 1.4 39 39 A F H >X5S+ 0 0 62 -4,-1.7 3,-1.7 1,-0.2 4,-1.3 0.963 110.5 51.0 -58.4 -49.8 13.4 -12.2 4.3 40 40 A L H 3<5S+ 0 0 60 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.718 97.2 67.5 -66.1 -20.4 10.2 -14.2 4.6 41 41 A A T 3<5S- 0 0 47 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.158 131.7 -90.9 -79.4 15.3 10.3 -15.0 0.9 42 42 A G T <45S+ 0 0 69 -3,-1.7 -2,-0.2 1,-0.3 -3,-0.2 0.851 90.0 124.3 82.6 34.6 13.4 -17.1 1.7 43 43 A H << - 0 0 72 -4,-1.3 -1,-0.3 -5,-0.8 -2,-0.1 -0.937 68.4 -94.7-126.1 151.5 16.0 -14.4 1.1 44 44 A P - 0 0 100 0, 0.0 2,-0.3 0, 0.0 -4,-0.0 -0.367 49.9 -97.2 -66.0 141.5 18.7 -13.1 3.6 45 45 A L - 0 0 62 -34,-0.2 2,-0.4 -6,-0.1 -9,-0.1 -0.489 50.9-178.6 -62.6 121.0 17.8 -10.1 5.6 46 46 A T - 0 0 37 -2,-0.3 2,-0.4 -11,-0.3 -7,-0.1 -0.968 30.5-119.7-124.9 138.0 19.2 -7.1 3.9 47 47 A N - 0 0 59 -2,-0.4 39,-1.9 2,-0.0 40,-0.5 -0.676 38.8-160.6 -73.3 125.3 19.0 -3.5 5.0 48 48 A L B -K 85 0D 0 -2,-0.4 2,-0.6 37,-0.3 37,-0.2 -0.722 18.6 -89.7-114.7 165.6 17.2 -1.6 2.2 49 49 A S > + 0 0 0 35,-2.6 4,-0.8 -2,-0.2 35,-0.2 -0.647 28.7 173.6 -91.3 114.8 17.0 2.1 1.3 50 50 A E H > S+ 0 0 3 -2,-0.6 4,-2.6 1,-0.2 3,-0.3 0.858 86.2 66.5 -71.1 -35.7 14.5 4.7 2.5 51 51 A Q H >>S+ 0 0 0 38,-0.4 4,-3.0 1,-0.2 5,-0.5 0.866 90.9 62.3 -57.1 -38.5 16.5 7.4 0.7 52 52 A M H >>S+ 0 0 0 37,-0.3 4,-2.4 2,-0.2 5,-0.7 0.949 111.9 37.8 -52.6 -49.5 15.6 5.8 -2.7 53 53 A L H X5S+ 0 0 0 -4,-0.8 4,-2.1 -3,-0.3 -2,-0.2 0.987 115.8 51.8 -67.2 -51.9 11.9 6.6 -1.8 54 54 A V H <5S+ 0 0 3 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.846 125.1 25.7 -53.2 -42.3 12.6 10.0 -0.2 55 55 A S H <5S+ 0 0 1 -4,-3.0 46,-0.7 -5,-0.2 -1,-0.2 0.791 132.5 32.6 -94.1 -32.7 14.6 11.3 -3.1 56 56 A b H < - 0 0 82 4,-1.9 3,-2.5 1,-0.3 4,-0.1 -0.114 33.1-134.9-127.8 43.1 6.6 14.4 -1.2 62 62 A G T > S+ 0 0 6 -5,-0.4 3,-1.9 1,-0.3 -1,-0.3 -0.116 87.5 4.7 49.4-125.5 10.0 13.5 0.4 63 63 A a T 3 S+ 0 0 26 1,-0.3 -40,-0.9 -9,-0.1 -1,-0.3 0.454 125.1 68.7 -72.4 6.8 10.6 15.2 3.7 64 64 A S B < S-j 23 0C 111 -3,-2.5 -1,-0.3 1,-0.4 -2,-0.2 0.451 111.5 -99.8-100.6 2.8 7.0 16.5 3.7 65 65 A G < - 0 0 21 -3,-1.9 -4,-1.9 -42,-0.6 -1,-0.4 -0.533 42.4-173.2 110.4 176.5 5.4 13.1 4.1 66 66 A G - 0 0 24 -6,-0.2 2,-0.4 -2,-0.2 -6,-0.1 -0.971 27.8 -84.0 171.8-170.2 3.8 10.6 2.0 67 67 A L > - 0 0 89 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.947 18.3-137.3-132.8 141.8 1.9 7.3 2.0 68 68 A M H > S+ 0 0 16 -2,-0.4 4,-2.7 1,-0.2 5,-0.2 0.905 105.7 55.8 -68.1 -40.8 3.2 3.8 2.1 69 69 A N H > S+ 0 0 42 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.893 108.1 49.1 -58.3 -39.5 0.7 2.6 -0.5 70 70 A N H > S+ 0 0 56 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.940 110.3 50.9 -67.1 -42.8 2.0 5.2 -3.0 71 71 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.913 109.2 51.3 -59.4 -43.3 5.6 4.2 -2.2 72 72 A F H X S+ 0 0 0 -4,-2.7 4,-1.9 2,-0.2 -2,-0.2 0.948 112.8 45.0 -61.7 -43.6 4.7 0.5 -2.9 73 73 A E H X S+ 0 0 60 -4,-2.3 4,-2.7 1,-0.2 5,-0.5 0.896 110.0 55.0 -72.7 -32.3 3.1 1.4 -6.3 74 74 A W H X>S+ 0 0 21 -4,-2.9 4,-2.5 3,-0.2 5,-1.8 0.931 106.0 52.5 -60.7 -46.2 6.0 3.7 -7.2 75 75 A I H X5S+ 0 0 0 -4,-2.4 6,-2.7 3,-0.2 4,-0.7 0.966 120.2 33.9 -54.2 -52.1 8.5 0.8 -6.6 76 76 A V H X5S+ 0 0 32 -4,-1.9 4,-0.6 4,-0.2 5,-0.3 0.995 127.3 35.3 -66.3 -65.1 6.5 -1.5 -8.9 77 77 A Q H <5S+ 0 0 125 -4,-2.7 -3,-0.2 1,-0.2 -2,-0.2 0.770 133.7 21.3 -65.3 -32.4 5.1 1.0 -11.5 78 78 A E H <5S+ 0 0 127 -4,-2.5 -3,-0.2 -5,-0.5 -1,-0.2 0.794 125.2 41.6-111.3 -32.7 8.1 3.3 -11.7 79 78AA N H ><> -K 48 0D 20 22,-1.8 4,-1.3 -37,-0.2 3,-0.6 -0.523 22.8-127.8 -74.2 146.0 20.4 -1.6 -0.6 86 83 A E G >4 S+ 0 0 43 -39,-1.9 3,-0.5 1,-0.2 -38,-0.2 0.915 110.9 59.8 -58.4 -35.7 20.8 0.9 2.2 87 84 A D G 34 S+ 0 0 127 -40,-0.5 -1,-0.2 1,-0.3 -39,-0.1 0.828 109.5 39.6 -63.2 -36.5 24.6 0.4 1.7 88 85 A S G <4 S+ 0 0 24 -3,-0.6 -1,-0.3 1,-0.3 -2,-0.2 0.551 130.4 29.8 -93.6 -14.9 24.5 1.5 -2.0 89 86 A Y S << S- 0 0 16 -4,-1.3 -38,-0.4 -3,-0.5 -37,-0.3 -0.498 87.5-169.8-139.6 74.0 22.0 4.3 -1.3 90 87 A P - 0 0 76 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.221 37.3 -83.3 -63.7 152.1 22.6 5.5 2.3 91 88 A Y + 0 0 57 1,-0.2 -42,-0.0 -40,-0.0 -5,-0.0 -0.367 49.8 167.7 -65.5 122.4 20.3 7.9 4.2 92 89 A A + 0 0 54 -2,-0.2 3,-0.3 -3,-0.1 5,-0.2 0.271 55.6 76.3-117.0 -3.2 21.2 11.4 3.2 93 89AA S + 0 0 11 1,-0.1 5,-0.1 5,-0.1 -72,-0.1 -0.223 47.2 105.3 -92.9-164.5 18.1 13.2 4.7 94 89BA G S S+ 0 0 18 -2,-0.1 -73,-2.4 -74,-0.1 -1,-0.1 -0.237 74.9 67.8 118.6 -47.4 18.2 13.7 8.5 95 89CA E S S- 0 0 174 -3,-0.3 -2,-0.1 2,-0.2 3,-0.1 0.697 126.1-100.9 -74.3 -17.2 19.0 17.3 8.4 96 90 A G S S+ 0 0 25 1,-0.5 2,-0.3 -77,-0.1 -73,-0.2 0.532 90.6 99.5 111.1 10.4 15.5 17.5 6.9 97 91 A I - 0 0 122 -5,-0.2 -1,-0.5 -75,-0.1 -2,-0.2 -0.924 61.6-138.6-124.6 152.9 16.2 17.9 3.2 98 92 A S - 0 0 49 -2,-0.3 -5,-0.1 -5,-0.1 3,-0.1 -0.964 19.8-140.5-107.5 111.1 16.2 15.3 0.5 99 93 A P - 0 0 47 0, 0.0 3,-0.1 0, 0.0 -7,-0.1 -0.298 44.3 -77.3 -51.5 151.3 19.1 15.6 -2.0 100 94 A P - 0 0 111 0, 0.0 -44,-0.1 0, 0.0 -45,-0.1 -0.235 55.9 -90.8 -54.3 150.3 18.1 14.9 -5.6 101 95 A b - 0 0 45 -46,-0.7 2,-0.6 -3,-0.1 -49,-0.1 -0.362 32.5-155.5 -62.4 129.7 17.5 11.4 -6.8 102 96 A T - 0 0 71 -2,-0.1 -46,-0.1 -3,-0.1 -47,-0.1 -0.963 1.0-161.0-109.2 125.6 20.5 9.7 -8.4 103 97 A T + 0 0 117 -2,-0.6 2,-0.2 -47,-0.0 3,-0.2 0.550 66.8 37.8 -83.6 -8.9 19.4 6.9 -10.8 104 98 A S S S+ 0 0 97 1,-0.1 3,-0.1 3,-0.0 -2,-0.0 -0.777 78.7 65.5-135.0 178.9 22.6 4.9 -10.9 105 99 A G S S+ 0 0 70 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.859 82.3 109.9 77.5 33.0 25.5 3.7 -8.7 106 100 A H - 0 0 40 -3,-0.2 2,-0.4 -17,-0.1 -1,-0.3 -0.966 60.7-133.7-136.7 158.9 23.1 1.5 -6.6 107 101 A T - 0 0 90 -2,-0.3 -22,-1.8 -22,-0.2 2,-0.6 -0.869 24.7-117.3-114.3 142.6 22.6 -2.2 -6.2 108 102 A V E +L 84 0E 84 -2,-0.4 -24,-0.3 -24,-0.2 3,-0.1 -0.726 33.9 173.4 -81.7 119.7 19.2 -4.0 -6.2 109 103 A G E - 0 0 14 -26,-3.0 2,-0.3 -2,-0.6 -25,-0.2 0.631 63.6 -1.9 -97.2 -22.8 18.7 -5.5 -2.8 110 105 A A E -L 83 0E 2 -27,-1.8 -27,-2.1 2,-0.0 2,-0.3 -0.985 56.5-146.5-163.3 159.2 15.1 -6.7 -3.2 111 106 A T E -L 82 0E 64 -2,-0.3 2,-0.3 -29,-0.2 -29,-0.2 -0.990 9.2-161.4-133.2 142.6 12.1 -6.6 -5.6 112 107 A I - 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