==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-MAR-06 2GHU . COMPND 2 MOLECULE: FALCIPAIN 2; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR T.HOGG,K.NAGARAJAN,C.L.SCHMIDT,R.HILGENFELD . 962 5 16 16 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 41291.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 639 66.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 1.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 171 17.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 . 1 0.1 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 . 98 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 107 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 177 18.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 2.1 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 3 1 6 5 0 2 2 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 0 0 0 PARALLEL BRIDGES PER LADDER . 17 8 0 7 3 2 0 1 1 1 1 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 0 0 0 4 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 Q 0 0 118 0, 0.0 2,-0.3 0, 0.0 128,-0.1 0.000 360.0 360.0 360.0 34.2 58.2 11.4 0.7 2 2 A M - 0 0 85 128,-0.1 2,-0.8 125,-0.1 128,-0.5 -0.958 360.0 -87.7-160.4 171.9 56.0 13.1 3.3 3 3 A N > - 0 0 85 -2,-0.3 4,-1.2 1,-0.2 3,-0.2 -0.832 32.6-157.5 -97.1 114.3 53.3 12.4 5.8 4 4 A Y H >> S+ 0 0 6 -2,-0.8 4,-2.9 126,-0.3 3,-2.6 0.957 88.0 49.4 -49.9 -72.7 49.9 12.6 4.2 5 5 A E H 3> S+ 0 0 112 1,-0.3 4,-1.2 2,-0.2 -1,-0.2 0.787 108.1 59.5 -40.3 -35.8 47.6 13.3 7.2 6 6 A E H 3> S+ 0 0 103 -3,-0.2 4,-0.5 1,-0.2 -1,-0.3 0.880 116.9 30.3 -63.4 -38.6 50.1 16.0 8.1 7 7 A V H X S+ 0 0 13 -4,-2.9 4,-2.8 1,-0.2 3,-0.7 0.831 102.1 54.8 -53.6 -31.7 45.9 16.9 4.1 9 9 A K H 3< S+ 0 0 124 -4,-1.2 -1,-0.2 -5,-0.3 -2,-0.2 0.881 98.3 59.7 -68.0 -42.0 45.1 19.0 7.2 10 10 A K H 3< S+ 0 0 128 -4,-0.5 -1,-0.2 -3,-0.5 -2,-0.2 0.606 120.7 28.6 -62.7 -13.3 46.9 22.0 5.9 11 11 A Y H << S+ 0 0 57 -4,-0.7 -2,-0.2 -3,-0.7 -1,-0.2 0.671 132.4 24.5-119.1 -33.5 44.5 21.9 2.9 12 12 A R >< + 0 0 56 -4,-2.8 3,-0.8 -5,-0.2 2,-0.6 0.858 66.2 164.2 -98.4 -74.6 41.2 20.4 4.1 13 13 A G T 3 S- 0 0 27 -5,-0.4 -1,-0.1 1,-0.2 -3,-0.1 -0.803 77.6 -24.8 92.5-121.7 40.7 20.7 7.8 14 14 A E T 3 S+ 0 0 152 -2,-0.6 -1,-0.2 -5,-0.1 2,-0.1 0.371 96.9 130.2-108.2 0.8 37.1 20.0 8.8 15 15 A E < - 0 0 119 -3,-0.8 2,-0.2 1,-0.1 -2,-0.0 -0.364 49.2-145.1 -59.4 125.3 35.6 20.9 5.4 16 16 A N - 0 0 143 -2,-0.1 2,-0.3 -4,-0.0 -2,-0.1 -0.501 18.3-158.6 -87.1 162.6 33.2 18.1 4.3 17 17 A F - 0 0 26 -2,-0.2 2,-0.4 3,-0.0 121,-0.0 -0.998 25.3 -98.0-149.8 152.7 33.0 17.2 0.6 18 18 A D - 0 0 108 -2,-0.3 3,-0.2 1,-0.2 0, 0.0 -0.509 27.6-165.8 -68.0 117.9 30.8 15.7 -2.1 19 19 A H S S+ 0 0 69 -2,-0.4 -1,-0.2 1,-0.2 3,-0.1 0.471 79.5 67.9 -84.0 -4.3 32.0 12.1 -2.6 20 20 A A S S- 0 0 18 1,-0.3 179,-0.4 161,-0.1 2,-0.3 0.869 110.3 -2.9 -84.5 -35.7 30.1 11.7 -5.8 21 21 A A + 0 0 47 -3,-0.2 2,-0.3 161,-0.1 -1,-0.3 -0.946 45.1 151.6-167.3 142.9 32.0 14.1 -7.9 22 22 A Y E -A 181 0A 31 159,-1.9 159,-2.4 -2,-0.3 2,-0.5 -0.870 22.7-162.0-159.3 128.6 34.7 16.8 -8.3 23 23 A D E > -A 180 0A 23 -2,-0.3 3,-1.1 157,-0.2 157,-0.2 -0.823 11.5-168.9-125.7 98.1 36.4 17.3 -11.7 24 24 A W G > >S+ 0 0 23 155,-1.8 5,-2.1 -2,-0.5 3,-1.2 0.736 83.3 73.8 -52.7 -23.0 39.7 19.2 -11.7 25 25 A R G > 5S+ 0 0 18 1,-0.3 3,-0.9 154,-0.2 2,-0.5 0.944 99.8 40.8 -56.1 -52.1 39.4 19.4 -15.5 26 26 A L G < 5S+ 0 0 29 -3,-1.1 573,-0.4 1,-0.2 -1,-0.3 -0.263 108.4 59.6 -96.1 48.2 36.7 22.0 -15.4 27 27 A H G < 5S- 0 0 47 -3,-1.2 -1,-0.2 -2,-0.5 571,-0.2 0.018 121.4 -94.3-153.1 19.8 38.1 24.1 -12.6 28 28 A S T < 5S+ 0 0 16 569,-1.5 -3,-0.2 -3,-0.9 -2,-0.1 0.907 94.9 113.5 65.1 46.2 41.4 24.9 -14.3 29 29 A G < + 0 0 0 -5,-2.1 2,-0.5 -4,-0.2 -4,-0.2 0.377 57.2 69.0-126.5 6.3 43.4 22.1 -12.8 30 30 A V - 0 0 13 -6,-0.4 567,-0.3 -5,-0.4 -1,-0.2 -0.921 65.5-150.9-132.6 109.6 44.2 19.8 -15.8 31 31 A T - 0 0 0 -2,-0.5 22,-0.1 18,-0.3 -2,-0.0 -0.316 48.3 -70.5 -69.8 161.5 46.5 20.9 -18.6 32 32 A P - 0 0 55 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.135 55.3-102.7 -54.3 146.1 45.8 19.3 -22.0 33 33 A V - 0 0 13 180,-0.3 175,-0.3 -3,-0.1 2,-0.1 -0.384 39.0-156.3 -69.5 148.3 46.5 15.6 -22.6 34 34 A K - 0 0 30 170,-0.4 173,-2.9 173,-0.2 2,-0.4 -0.433 13.5-116.5-114.5-170.6 49.7 14.8 -24.5 35 35 A D B -I 206 0B 49 171,-0.3 171,-0.2 -2,-0.1 73,-0.1 -0.913 11.5-167.8-137.8 111.4 50.9 11.8 -26.5 36 36 A Q > - 0 0 12 169,-2.4 3,-1.4 -2,-0.4 5,-0.2 0.558 32.9-165.4 -71.3 -8.1 53.9 9.7 -25.5 37 37 A K T 3 - 0 0 120 168,-0.3 2,-0.3 1,-0.2 -1,-0.2 -0.102 57.3 -21.9 54.3-155.3 53.7 8.1 -29.0 38 38 A N T 3 S+ 0 0 117 -3,-0.1 2,-0.4 2,-0.1 -1,-0.2 0.092 113.9 98.3 -76.0 25.3 55.7 4.9 -29.5 39 39 A a S < S- 0 0 3 -3,-1.4 2,-2.5 -2,-0.3 3,-0.2 -0.947 78.4-124.6-116.5 135.3 58.1 5.6 -26.5 40 40 A G B +j 81 0C 32 40,-0.8 42,-0.7 -2,-0.4 3,-0.2 -0.276 67.8 123.7 -76.7 62.2 57.6 4.0 -23.1 41 41 A S >> + 0 0 0 -2,-2.5 3,-2.3 -5,-0.2 4,-1.9 0.327 16.2 126.1-104.9 7.9 57.5 7.3 -21.2 42 42 A C H 3> S+ 0 0 24 1,-0.3 4,-3.4 -3,-0.2 5,-0.2 0.829 75.6 57.5 -31.7 -51.5 54.1 7.1 -19.3 43 43 A W H 3> S+ 0 0 4 -3,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.855 108.0 45.0 -50.8 -42.4 56.0 7.7 -16.1 44 44 A A H <> S+ 0 0 0 -3,-2.3 4,-2.9 2,-0.2 5,-0.3 0.941 115.1 48.2 -69.7 -46.5 57.5 10.9 -17.3 45 45 A F H X S+ 0 0 8 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.892 112.8 49.0 -61.2 -38.0 54.1 12.0 -18.7 46 46 A S H X S+ 0 0 2 -4,-3.4 4,-2.1 -5,-0.3 5,-0.2 0.970 114.9 41.5 -68.7 -52.0 52.3 11.1 -15.5 47 47 A S H X S+ 0 0 0 -4,-2.2 4,-1.9 -5,-0.2 3,-0.2 0.969 115.9 49.7 -61.4 -50.1 54.6 12.9 -13.2 48 48 A I H >X S+ 0 0 0 -4,-2.9 4,-2.9 -5,-0.3 3,-0.6 0.954 109.0 54.2 -52.1 -50.7 54.9 15.9 -15.4 49 49 A G H 3X S+ 0 0 0 -4,-2.5 4,-1.8 -5,-0.3 -18,-0.3 0.880 106.7 49.2 -50.9 -46.2 51.2 16.1 -15.8 50 50 A S H 3X S+ 0 0 0 -4,-2.1 4,-1.5 -3,-0.2 -1,-0.3 0.834 111.6 50.9 -64.9 -30.2 50.6 16.2 -12.0 51 51 A V H S+ 0 0 1 -4,-1.5 4,-1.0 -3,-0.2 5,-0.6 0.910 113.0 42.7 -59.1 -39.3 49.9 22.0 -9.3 55 55 A Y H <5S+ 0 0 31 -4,-1.8 6,-2.2 1,-0.2 -2,-0.2 0.958 111.4 53.1 -69.6 -51.2 50.9 25.1 -11.2 56 56 A A H <5S+ 0 0 2 -4,-2.8 -2,-0.2 4,-0.3 -1,-0.2 0.847 124.2 30.2 -53.1 -31.9 47.6 25.4 -12.9 57 57 A I H ><5S+ 0 0 27 -4,-2.5 3,-1.8 -28,-0.2 -2,-0.2 0.870 128.6 26.9 -90.0 -85.4 46.0 25.2 -9.5 58 58 A R T 3<5S+ 0 0 56 -4,-1.0 -3,-0.2 1,-0.3 -2,-0.1 0.916 133.0 30.5 -41.7 -77.7 48.2 26.7 -6.7 59 59 A K T 3 + 0 0 0 33,-3.2 4,-0.8 -2,-0.2 3,-0.1 -0.476 29.7 177.3 -73.3 108.5 59.2 18.8 -20.9 67 67 A E H >> S+ 0 0 3 -2,-0.7 4,-2.9 1,-0.2 3,-0.7 0.879 87.8 61.8 -70.8 -32.5 58.5 15.0 -20.6 68 68 A Q H 3> S+ 0 0 2 36,-0.4 4,-1.7 1,-0.3 -1,-0.2 0.835 97.1 55.0 -61.2 -33.3 61.5 14.7 -23.0 69 69 A E H 3> S+ 0 0 1 35,-0.3 4,-1.9 2,-0.2 -1,-0.3 0.784 110.9 46.9 -70.3 -26.1 63.8 16.4 -20.5 70 70 A L H <> + 0 0 0 -4,-2.7 3,-0.9 -5,-0.2 5,-0.5 -0.607 45.9 180.0 -72.7 103.2 65.9 11.3 -15.0 75 75 A F T 3 5S+ 0 0 38 -2,-1.2 -1,-0.2 1,-0.2 13,-0.1 0.672 72.0 70.0 -81.4 -14.5 68.6 8.8 -14.3 76 76 A K T 3 5S+ 0 0 80 11,-0.2 -1,-0.2 -3,-0.1 8,-0.2 0.332 105.7 50.7 -82.0 10.7 66.7 6.9 -11.6 77 77 A N T < 5S- 0 0 0 -3,-0.9 6,-0.2 6,-0.1 5,-0.0 -0.682 87.6-117.6-131.6-174.1 64.5 5.8 -14.5 78 78 A Y T > 5 - 0 0 101 4,-3.1 3,-2.8 1,-0.4 4,-0.1 -0.233 34.7-133.5-128.2 47.5 65.1 4.3 -17.9 79 79 A G T > - 0 0 97 -2,-0.3 4,-2.6 -8,-0.2 3,-0.5 -0.970 24.4-131.5-122.4 132.5 58.8 5.1 -11.6 85 85 A I H > S+ 0 0 10 -2,-0.4 4,-2.3 1,-0.3 5,-0.2 0.848 108.4 43.9 -41.2 -57.4 56.7 8.1 -10.7 86 86 A N H > S+ 0 0 42 1,-0.2 4,-3.1 2,-0.2 -1,-0.3 0.869 110.1 56.8 -62.5 -35.6 58.4 9.0 -7.4 87 87 A N H > S+ 0 0 29 -3,-0.5 4,-3.2 2,-0.2 5,-0.3 0.951 106.7 51.4 -59.0 -45.4 61.8 8.5 -9.1 88 88 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.980 111.4 43.9 -54.0 -62.4 60.7 11.1 -11.6 89 89 A F H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.882 113.3 56.1 -50.0 -38.9 59.7 13.6 -8.9 90 90 A E H >X S+ 0 0 44 -4,-3.1 4,-2.2 1,-0.2 3,-1.3 0.993 110.0 41.3 -55.4 -69.4 63.0 12.6 -7.3 91 91 A D H 3X S+ 0 0 9 -4,-3.2 4,-2.9 1,-0.3 -1,-0.2 0.763 108.9 62.8 -50.5 -28.7 65.1 13.5 -10.3 92 92 A M H 3X>S+ 0 0 1 -4,-2.7 5,-1.7 -5,-0.3 4,-0.7 0.934 107.6 42.1 -62.3 -43.6 62.9 16.6 -10.8 93 93 A I H X<5S+ 0 0 61 -4,-2.0 3,-0.8 -3,-1.3 -2,-0.2 0.920 112.5 53.7 -68.1 -42.7 64.1 17.8 -7.5 94 94 A E H 3<5S+ 0 0 127 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.909 113.1 43.9 -55.8 -45.5 67.7 16.7 -8.3 95 95 A L H 3<5S- 0 0 32 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.560 107.2-131.0 -77.2 -11.7 67.5 18.7 -11.5 96 96 A G T <<5S- 0 0 50 -3,-0.8 -3,-0.2 -4,-0.7 28,-0.1 0.979 71.0 -17.6 57.2 60.5 65.9 21.6 -9.8 97 97 A G S > -K 65 0D 13 0, 0.0 4,-1.8 0, 0.0 3,-0.9 -0.473 31.4-117.0 -72.0 140.2 59.1 24.1 -20.7 101 101 A D T 34 S+ 0 0 45 -37,-3.1 -36,-0.2 1,-0.3 5,-0.1 0.829 118.6 53.9 -35.8 -40.3 57.4 21.7 -23.1 102 102 A G T 34 S+ 0 0 60 -38,-0.5 -1,-0.3 1,-0.2 -37,-0.1 0.859 107.1 41.9 -70.5 -44.1 58.2 24.4 -25.5 103 103 A D T <4 S+ 0 0 79 -3,-0.9 -1,-0.2 1,-0.3 -2,-0.2 0.622 127.6 34.3 -81.1 -10.5 61.9 25.0 -25.1 104 104 A Y S < S- 0 0 0 -4,-1.8 -36,-0.4 -3,-0.1 -35,-0.3 -0.549 87.6-161.1-144.3 67.7 62.5 21.2 -25.0 105 105 A P - 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