==== 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 15-FEB-05 1YVB . COMPND 2 MOLECULE: FALCIPAIN 2; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR S.X.WANG . 352 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17471.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 223 63.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 5 1.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 23.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 30 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 61 17.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.0 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 1 0 0 2 0 1 0 1 0 0 0 0 0 2 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 . 5 3 0 2 2 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 1 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 0 A Q 0 0 180 0, 0.0 128,-0.2 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 9.3 65.4 -47.5 -90.1 2 0AA M - 0 0 67 126,-0.7 2,-0.6 1,-0.0 128,-0.3 -0.233 360.0 -98.5-108.4 179.6 64.0 -47.2 -86.8 3 0BA N >> - 0 0 98 1,-0.2 4,-2.3 126,-0.1 3,-0.9 -0.924 17.4-154.9-114.1 116.3 61.8 -44.6 -85.1 4 0CA Y H 3> S+ 0 0 20 -2,-0.6 4,-3.2 1,-0.3 5,-0.4 0.900 94.2 56.0 -49.6 -51.7 63.5 -41.9 -82.9 5 0DA E H 3> S+ 0 0 104 1,-0.2 4,-0.6 2,-0.2 -1,-0.3 0.803 112.0 43.1 -55.1 -33.5 60.4 -41.4 -80.7 6 0EA E H <> S+ 0 0 105 -3,-0.9 4,-1.0 2,-0.1 -1,-0.2 0.874 118.4 43.9 -81.4 -38.8 60.2 -45.0 -79.8 7 0FA V H >X S+ 0 0 16 -4,-2.3 4,-1.3 2,-0.2 3,-0.8 0.965 110.2 51.2 -70.9 -54.5 63.9 -45.5 -79.2 8 0GA I H 3X>S+ 0 0 13 -4,-3.2 4,-2.0 1,-0.2 5,-0.6 0.835 104.1 65.7 -52.6 -31.1 64.6 -42.3 -77.2 9 0HA K H 3X5S+ 0 0 118 -4,-0.6 4,-1.1 -5,-0.4 -1,-0.2 0.906 103.5 40.7 -57.7 -49.3 61.7 -43.4 -75.1 10 0IA K H <<5S+ 0 0 191 -4,-1.0 -1,-0.2 -3,-0.8 -2,-0.2 0.702 121.9 42.9 -75.3 -20.6 63.4 -46.6 -73.7 11 0JA Y H <5S+ 0 0 70 -4,-1.3 -2,-0.2 -3,-0.1 -1,-0.2 0.601 130.4 22.4 -99.5 -15.9 66.7 -44.8 -73.3 12 0KA R H <5S+ 0 0 43 -4,-2.0 2,-0.2 -5,-0.2 -3,-0.2 0.742 71.6 152.0-115.4 -52.9 65.4 -41.6 -71.8 13 0LA G S < -A 180 0A 23 -2,-0.3 3,-2.6 157,-0.2 157,-0.2 -0.923 17.0-159.7-130.0 108.5 80.5 -34.4 -72.5 24 7 A W G > >S+ 0 0 20 155,-1.4 3,-2.3 -2,-0.5 5,-2.0 0.718 89.1 78.1 -56.0 -20.4 81.0 -38.1 -73.3 25 8 A R G 3 5S+ 0 0 89 154,-0.5 -1,-0.3 1,-0.3 3,-0.3 0.724 99.2 43.1 -61.9 -18.5 84.7 -37.4 -73.2 26 9 A L G < 5S+ 0 0 140 -3,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.160 111.6 55.7-109.9 13.3 84.3 -37.5 -69.4 27 10 A H T < 5S- 0 0 90 -3,-2.3 -1,-0.2 -4,-0.1 -2,-0.2 -0.052 115.5 -98.3-137.2 37.5 82.0 -40.6 -69.4 28 11 A S T 5S+ 0 0 96 -3,-0.3 -3,-0.2 1,-0.1 32,-0.1 0.836 91.9 114.6 50.1 42.9 83.9 -43.3 -71.3 29 12 A G < + 0 0 0 -5,-2.0 2,-0.5 1,-0.1 -4,-0.2 0.444 54.4 69.7-119.3 -2.8 82.2 -42.6 -74.5 30 13 A V - 0 0 31 -6,-0.5 -1,-0.1 26,-0.1 3,-0.1 -0.959 62.2-155.1-123.1 124.5 84.9 -41.3 -76.9 31 14 A T - 0 0 7 -2,-0.5 22,-0.1 18,-0.3 33,-0.0 -0.413 45.5 -66.0 -86.9 168.2 87.7 -43.4 -78.3 32 15 A P - 0 0 83 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 -0.122 55.8-107.9 -53.0 148.4 91.1 -41.8 -79.4 33 16 A V - 0 0 15 180,-0.2 2,-0.2 -3,-0.1 175,-0.1 -0.585 37.2-164.1 -80.9 143.6 91.0 -39.5 -82.4 34 17 A K - 0 0 40 170,-0.4 173,-2.2 -2,-0.2 2,-0.4 -0.457 14.6-119.4-115.0-172.9 92.5 -40.8 -85.6 35 18 A D B -I 206 0B 52 171,-0.2 171,-0.3 -2,-0.2 258,-0.0 -0.976 10.7-167.5-139.5 122.6 93.7 -39.3 -88.9 36 19 A Q - 0 0 0 169,-2.7 170,-0.1 -2,-0.4 -1,-0.1 0.733 32.2-178.3 -78.2 -22.7 92.4 -40.0 -92.4 37 20 A K + 0 0 109 168,-0.4 256,-2.1 1,-0.1 2,-1.7 -0.250 57.9 1.2 60.4-142.4 95.4 -38.2 -94.0 38 21 A N S S+ 0 0 19 254,-0.2 71,-0.8 2,-0.1 2,-0.2 -0.594 114.8 76.2 -81.4 85.7 95.5 -37.9 -97.8 39 22 A a S S- 0 0 3 -2,-1.7 2,-1.8 69,-0.1 254,-0.2 -0.700 81.2-117.8 172.5 132.5 92.2 -39.7 -98.6 40 23 A G B +j 81 0C 0 40,-1.7 42,-1.2 -2,-0.2 3,-0.2 -0.490 66.5 125.6 -85.7 73.4 88.6 -38.6 -98.4 41 24 A S >> + 0 0 0 -2,-1.8 4,-2.0 -4,-0.2 3,-1.1 -0.047 19.3 122.5-120.0 33.0 87.3 -41.1 -95.9 42 25 A C H 3> S+ 0 0 0 203,-0.3 4,-3.1 1,-0.3 5,-0.3 0.917 71.7 64.8 -58.5 -40.9 85.8 -38.9 -93.3 43 26 A W H 3> S+ 0 0 0 202,-0.5 4,-1.3 1,-0.2 -1,-0.3 0.797 106.9 42.2 -52.1 -31.2 82.5 -40.7 -93.9 44 27 A A H <> S+ 0 0 0 -3,-1.1 4,-2.6 2,-0.2 5,-0.4 0.884 112.5 50.2 -84.2 -44.1 84.2 -43.9 -92.5 45 28 A F H X S+ 0 0 13 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.897 112.1 50.5 -61.2 -38.6 86.0 -42.4 -89.6 46 29 A S H X S+ 0 0 3 -4,-3.1 4,-1.5 -5,-0.2 -1,-0.2 0.953 114.2 43.0 -62.0 -52.9 82.8 -40.7 -88.5 47 30 A S H >X S+ 0 0 0 -4,-1.3 4,-1.4 -5,-0.3 3,-0.8 0.969 116.5 44.4 -55.5 -65.3 80.8 -44.0 -88.7 48 31 A I H 3X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.3 5,-0.2 0.842 108.8 58.5 -53.8 -36.7 83.3 -46.3 -87.1 49 32 A G H 3X S+ 0 0 1 -4,-1.9 4,-2.1 -5,-0.4 -18,-0.3 0.895 103.8 53.9 -61.6 -37.4 84.0 -43.7 -84.4 50 33 A S H S+ 0 0 3 -4,-1.4 4,-2.7 1,-0.2 5,-0.5 0.832 107.5 51.1 -67.5 -33.5 78.7 -47.4 -78.5 55 38 A Y H X>S+ 0 0 26 -4,-1.8 4,-1.5 -3,-0.2 5,-1.1 0.901 109.5 49.4 -70.3 -40.2 80.8 -50.3 -77.4 56 39 A A H <5S+ 0 0 16 -4,-2.0 -1,-0.2 4,-0.3 -2,-0.2 0.814 118.5 40.8 -68.0 -29.0 82.5 -48.2 -74.7 57 40 A I H <5S+ 0 0 37 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.890 129.3 23.1 -86.7 -42.6 79.2 -47.0 -73.5 58 41 A R H <5S+ 0 0 68 -4,-2.7 -3,-0.2 -5,-0.1 -2,-0.2 0.834 135.1 28.5 -95.4 -37.6 77.0 -50.1 -73.7 59 42 A K T < - 0 0 0 33,-2.8 4,-1.3 1,-0.2 33,-0.2 -0.765 26.8-179.6 -95.3 109.2 89.2 -50.8 -89.1 67 50 A E H > S+ 0 0 6 -2,-0.7 4,-2.2 1,-0.2 -1,-0.2 0.652 83.7 68.2 -78.0 -11.0 88.0 -48.0 -91.3 68 51 A Q H > S+ 0 0 2 36,-0.5 4,-3.4 2,-0.2 5,-0.3 0.969 98.2 48.6 -67.5 -52.9 90.3 -49.5 -94.0 69 52 A E H > S+ 0 0 0 35,-0.4 4,-3.4 1,-0.3 -2,-0.2 0.917 113.3 48.7 -49.8 -47.2 88.1 -52.6 -94.2 70 53 A L H X S+ 0 0 0 -4,-1.3 4,-1.2 1,-0.2 -1,-0.3 0.885 112.7 47.7 -62.0 -40.5 85.1 -50.2 -94.5 71 54 A V H < S+ 0 0 11 -4,-2.2 8,-0.3 2,-0.2 -2,-0.2 0.925 119.6 38.1 -67.5 -44.7 86.9 -48.2 -97.2 72 55 A D H < S+ 0 0 29 -4,-3.4 42,-0.3 1,-0.2 -2,-0.2 0.951 125.2 36.3 -70.3 -50.7 87.9 -51.3 -99.2 73 56 A b H < S+ 0 0 4 -4,-3.4 2,-1.3 -5,-0.3 -2,-0.2 0.384 84.3 99.7 -89.7 1.3 84.8 -53.3 -98.8 74 57 A S >< + 0 0 3 -4,-1.2 3,-1.0 -5,-0.2 5,-0.5 -0.680 41.5 176.8 -91.9 90.1 81.9 -50.8 -98.8 75 58 A F T 3 S+ 0 0 176 -2,-1.3 -1,-0.2 1,-0.3 -2,-0.0 0.402 76.8 65.5 -72.3 4.4 80.6 -51.1 -102.4 76 59 A K T 3 S+ 0 0 74 11,-0.1 -1,-0.3 8,-0.1 2,-0.1 0.784 106.5 44.4 -90.7 -35.5 77.9 -48.6 -101.5 77 60 A N S < S- 0 0 7 -3,-1.0 6,-0.2 10,-0.1 5,-0.0 -0.263 87.5-116.1 -96.5-173.5 80.4 -45.9 -101.0 78 61 A Y > - 0 0 143 4,-1.8 3,-3.1 1,-0.4 -3,-0.1 -0.290 35.0-134.6-123.9 49.5 83.5 -44.9 -103.0 79 62 A G T > S+ 0 0 13 -5,-0.5 3,-0.8 -8,-0.3 -1,-0.4 -0.009 86.1 2.4 37.8-127.8 86.4 -45.5 -100.7 80 63 A a T 3 S+ 0 0 27 1,-0.3 -40,-1.7 28,-0.1 -1,-0.3 0.381 125.7 70.3 -69.2 5.4 88.8 -42.5 -100.8 81 64 A N B < S-j 40 0C 99 -3,-3.1 -1,-0.3 1,-0.4 -2,-0.2 -0.094 113.0 -78.5-112.8 33.9 86.6 -40.6 -103.2 82 65 A G < - 0 0 0 -42,-1.2 -4,-1.8 -3,-0.8 -1,-0.4 -0.188 49.1-175.1 98.9 168.5 83.7 -39.8 -100.8 83 66 A G - 0 0 0 -6,-0.2 162,-1.8 -3,-0.1 2,-0.3 -0.965 26.3 -97.4 175.0 175.0 80.7 -41.6 -99.3 84 67 A L > - 0 0 20 -2,-0.3 4,-1.5 160,-0.2 3,-0.2 -0.874 23.6-130.8-115.1 149.9 77.6 -41.2 -97.1 85 68 A I H > S+ 0 0 5 -2,-0.3 4,-2.2 1,-0.2 3,-0.4 0.960 106.9 50.5 -63.6 -51.7 77.3 -42.1 -93.5 86 69 A N H > S+ 0 0 41 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.742 108.1 54.3 -60.8 -23.6 74.2 -44.2 -93.8 87 70 A N H > S+ 0 0 26 2,-0.2 4,-2.6 -3,-0.2 -1,-0.3 0.870 105.9 54.4 -74.9 -36.2 75.7 -46.2 -96.6 88 71 A A H X S+ 0 0 0 -4,-1.5 4,-1.9 -3,-0.4 -2,-0.2 0.983 111.7 41.4 -58.5 -58.8 78.6 -46.9 -94.3 89 72 A F H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -1,-0.2 0.886 111.4 59.5 -55.4 -42.0 76.3 -48.3 -91.5 90 73 A E H >X S+ 0 0 63 -4,-1.9 4,-1.8 1,-0.2 3,-0.6 0.967 108.4 42.3 -49.2 -63.3 74.3 -50.1 -94.2 91 74 A D H 3X S+ 0 0 11 -4,-2.6 4,-3.6 1,-0.3 5,-0.3 0.787 105.6 63.5 -58.3 -30.9 77.3 -52.0 -95.4 92 75 A M H 3X>S+ 0 0 4 -4,-1.9 5,-2.0 -5,-0.2 4,-1.6 0.944 105.5 48.1 -59.4 -43.0 78.5 -52.7 -91.9 93 76 A I H <<5S+ 0 0 66 -4,-2.0 -2,-0.2 -3,-0.6 -1,-0.2 0.944 115.7 42.3 -62.0 -49.0 75.2 -54.6 -91.5 94 77 A E H <5S+ 0 0 157 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.978 114.1 49.9 -62.4 -54.7 75.7 -56.6 -94.7 95 78 A L H <5S- 0 0 48 -4,-3.6 -1,-0.2 -5,-0.1 -2,-0.2 0.784 110.7-128.5 -53.9 -26.3 79.4 -57.2 -94.1 96 79 A G T <5 - 0 0 48 -4,-1.6 -3,-0.2 -5,-0.3 26,-0.1 0.979 65.9 -26.3 74.8 57.6 78.4 -58.4 -90.7 97 79AA G S > -K 65 0D 28 0, 0.0 3,-2.0 0, 0.0 4,-1.2 -0.460 34.6-122.1 -66.6 142.9 89.7 -54.4 -85.3 101 83 A D T 34 S+ 0 0 51 -37,-2.2 5,-0.2 1,-0.3 -36,-0.1 0.450 108.3 75.1 -68.9 3.7 92.1 -51.9 -86.9 102 84 A G T 34 S+ 0 0 61 -38,-0.4 -1,-0.3 1,-0.1 -37,-0.1 0.725 106.4 30.2 -84.4 -23.3 94.8 -54.0 -85.3 103 85 A D T <4 S+ 0 0 80 -3,-2.0 -2,-0.2 1,-0.2 -1,-0.1 0.572 128.5 41.7-106.4 -18.5 94.3 -56.8 -87.8 104 86 A Y S < S- 0 0 0 -4,-1.2 -36,-0.5 -5,-0.0 -35,-0.4 -0.683 86.8-160.7-133.2 75.4 93.2 -54.5 -90.7 105 87 A P - 0 0 55 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.110 20.9-107.7 -57.0 149.9 95.6 -51.4 -90.6 106 88 A Y + 0 0 55 -5,-0.2 -40,-0.0 1,-0.1 -70,-0.0 -0.598 39.8 164.4 -82.4 141.5 94.7 -48.1 -92.2 107 89 A V > - 0 0 57 -2,-0.3 3,-1.9 1,-0.2 -1,-0.1 0.174 28.2-154.4-141.1 13.6 96.8 -47.2 -95.3 108 90 A S T 3 S+ 0 0 18 1,-0.3 -1,-0.2 -69,-0.1 -69,-0.1 -0.135 73.3 1.2 46.5-129.5 94.6 -44.4 -96.8 109 90AA D T 3 S+ 0 0 98 -71,-0.8 -1,-0.3 -29,-0.1 3,-0.1 0.610 97.8 120.5 -62.4 -18.0 95.0 -44.0 -100.6 110 91 A A S < S- 0 0 39 -3,-1.9 -3,-0.1 1,-0.1 0, 0.0 -0.247 80.3 -95.6 -52.5 133.9 97.5 -46.8 -100.9 111 92 A P + 0 0 132 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.245 58.7 164.6 -52.0 135.0 96.2 -49.5 -103.3 112 93 A N - 0 0 62 -3,-0.1 2,-0.2 -40,-0.0 -5,-0.0 -0.827 31.3-139.7-163.7 118.3 94.5 -52.2 -101.3 113 94 A L - 0 0 160 -2,-0.3 2,-0.2 1,-0.1 -40,-0.1 -0.534 35.0-105.9 -79.0 143.6 92.1 -55.0 -102.2 114 95 A b + 0 0 48 -42,-0.3 2,-0.3 -2,-0.2 -1,-0.1 -0.441 38.8 175.1 -72.9 139.7 89.3 -55.8 -99.8 115 96 A N - 0 0 71 -2,-0.2 3,-0.2 1,-0.1 -42,-0.1 -0.836 12.7-178.4-149.9 108.3 89.4 -58.9 -97.6 116 97 A I S S+ 0 0 74 -2,-0.3 2,-3.4 1,-0.2 3,-0.2 0.950 76.2 65.3 -72.1 -54.0 86.8 -59.7 -94.9 117 98 A D S S+ 0 0 119 1,-0.2 -1,-0.2 -18,-0.0 3,-0.1 -0.302 70.5 112.9 -72.2 66.3 88.2 -62.9 -93.4 118 99 A R + 0 0 97 -2,-3.4 2,-0.3 -3,-0.2 -1,-0.2 0.038 69.5 41.0-125.1 23.0 91.2 -61.0 -92.1 119 100 A c S S- 0 0 27 -3,-0.2 -1,-0.1 1,-0.1 3,-0.1 -0.952 78.3-115.4-166.8 152.4 90.5 -61.3 -88.3 120 101 A T S S+ 0 0 152 -2,-0.3 2,-0.4 1,-0.2 -1,-0.1 0.911 97.4 9.5 -58.7 -50.4 89.3 -63.7 -85.7 121 102 A E - 0 0 107 -3,-0.1 2,-0.2 -23,-0.0 -1,-0.2 -0.997 68.3-145.3-138.8 143.1 86.1 -61.8 -84.8 122 103 A K - 0 0 55 -2,-0.4 2,-0.5 -26,-0.1 -23,-0.2 -0.655 8.6-138.8-103.9 158.4 84.3 -58.8 -86.2 123 104 A Y B +L 98 0E 34 -25,-3.1 -25,-3.2 -2,-0.2 2,-0.2 -0.968 34.5 155.0-117.6 125.5 82.3 -56.0 -84.5 124 105 A G - 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