==== 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-DEC-08 3FNU . COMPND 2 MOLECULE: HAP PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR P.BHAUMIK,A.GUSTCHINA,A.WLODAWER . 1304 4 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57510.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 929 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 80 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 421 32.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 20 1.5 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 . 4 0.3 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 . 176 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 106 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 20 1.5 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 10 0 0 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 8 8 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 . 13 11 16 12 2 16 4 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 4 0 2 2 4 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 0 A E 0 0 184 0, 0.0 2,-0.3 0, 0.0 172,-0.0 0.000 360.0 360.0 360.0-141.7 -6.6 -60.9 -107.0 2 1 A F - 0 0 76 169,-0.0 2,-0.2 1,-0.0 168,-0.1 -0.869 360.0 -94.5-117.8 155.8 -7.2 -60.6 -103.2 3 2 A D B -A 169 0A 27 166,-0.9 166,-2.0 -2,-0.3 2,-0.2 -0.429 44.9-166.9 -72.2 130.4 -9.6 -58.4 -101.2 4 3 A N - 0 0 56 -2,-0.2 2,-0.2 164,-0.2 164,-0.2 -0.487 20.2-168.6-105.5 170.6 -8.2 -55.1 -99.9 5 4 A V - 0 0 15 162,-0.2 162,-1.8 -2,-0.2 2,-0.2 -0.765 30.3-121.4-156.6 124.3 -9.1 -52.4 -97.5 6 5 A E E -B 166 0A 89 -2,-0.2 2,-0.6 160,-0.2 12,-0.4 -0.423 21.1-137.9 -61.8 131.2 -7.2 -49.1 -97.5 7 6 A L E -B 165 0A 2 158,-2.9 158,-1.9 -2,-0.2 2,-0.3 -0.850 18.4-157.0 -93.8 124.2 -5.6 -48.3 -94.2 8 7 A K E -G 16 0B 124 8,-3.9 8,-1.9 -2,-0.6 7,-0.6 -0.713 14.6-122.3 -99.0 148.1 -6.0 -44.6 -93.2 9 8 A D E +G 14 0B 72 -2,-0.3 5,-0.2 5,-0.2 155,-0.0 -0.778 38.6 155.4 -96.0 135.4 -3.7 -42.8 -90.8 10 9 A L S S+ 0 0 55 3,-1.7 2,-0.9 -2,-0.4 -1,-0.1 0.546 72.5 5.3-119.8 -88.3 -5.0 -41.1 -87.6 11 10 A A S S- 0 0 57 2,-0.2 3,-0.1 1,-0.1 206,-0.1 -0.457 123.4 -70.7 -98.7 62.0 -2.8 -40.5 -84.5 12 11 A N S S+ 0 0 43 -2,-0.9 2,-0.5 1,-0.2 -1,-0.1 0.518 112.3 113.6 57.0 9.8 0.3 -41.7 -86.3 13 12 A V - 0 0 16 202,-0.1 -3,-1.7 289,-0.1 2,-1.0 -0.944 57.5-153.7-102.9 125.9 -1.1 -45.2 -86.2 14 13 A L E +G 9 0B 1 -2,-0.5 -5,-0.2 200,-0.2 -7,-0.1 -0.702 62.8 90.9-103.2 80.5 -1.8 -46.5 -89.7 15 14 A S E + 0 0 1 -2,-1.0 17,-2.6 -7,-0.6 2,-0.5 0.121 45.0 123.9-158.5 37.2 -4.6 -49.1 -89.3 16 15 A F E +GH 8 31B 8 -8,-1.9 -8,-3.9 15,-0.2 2,-0.3 -0.860 33.0 153.3 -98.4 131.0 -8.0 -47.4 -89.7 17 16 A G E - H 0 30B 6 13,-2.4 13,-3.3 -2,-0.5 2,-0.4 -0.935 39.3 -97.3-151.2 174.1 -10.3 -48.7 -92.3 18 17 A E E + H 0 29B 93 -12,-0.4 2,-0.3 -2,-0.3 11,-0.2 -0.791 34.1 164.5-102.5 133.0 -13.8 -49.2 -93.5 19 18 A A E - H 0 28B 2 9,-1.7 9,-1.8 -2,-0.4 2,-0.4 -0.920 26.3-128.0-135.4 167.5 -16.1 -52.3 -93.2 20 19 A K E -IH 91 27B 84 71,-2.7 71,-3.1 -2,-0.3 2,-0.3 -0.950 13.2-161.2-125.4 135.8 -19.8 -52.7 -93.6 21 20 A L E > +IH 90 26B 0 5,-2.6 5,-2.4 -2,-0.4 69,-0.2 -0.885 51.2 15.1-114.0 147.1 -22.5 -54.3 -91.4 22 21 A G T > 5S- 0 0 4 67,-2.2 3,-1.0 -2,-0.3 66,-0.1 0.024 89.5 -76.1 86.4 167.6 -26.1 -55.5 -92.2 23 22 A D T 3 5S+ 0 0 78 1,-0.2 -1,-0.1 2,-0.1 39,-0.1 0.757 131.3 55.7 -72.6 -25.2 -27.9 -56.3 -95.5 24 23 A N T 3 5S- 0 0 81 -3,-0.1 -1,-0.2 37,-0.1 -2,-0.1 0.338 113.1-122.3 -86.5 3.6 -28.3 -52.5 -96.2 25 24 A G T < 5 - 0 0 27 -3,-1.0 2,-0.4 1,-0.2 -3,-0.2 0.922 30.1-164.9 56.2 58.0 -24.5 -52.1 -95.8 26 25 A Q E < -H 21 0B 30 -5,-2.4 -5,-2.6 1,-0.1 -1,-0.2 -0.616 18.5-132.4 -70.4 123.4 -24.1 -49.6 -93.0 27 26 A K E -H 20 0B 117 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.451 25.3-175.9 -78.9 149.6 -20.4 -48.2 -93.2 28 27 A F E -H 19 0B 1 -9,-1.8 -9,-1.7 -2,-0.1 2,-0.5 -0.990 26.4-127.7-145.6 139.8 -18.1 -48.0 -90.1 29 28 A N E -H 18 0B 50 -2,-0.3 91,-2.4 89,-0.2 92,-1.9 -0.752 39.4-170.4 -83.9 126.0 -14.7 -46.6 -89.4 30 29 A F E -Hj 17 121B 0 -13,-3.3 -13,-2.4 -2,-0.5 2,-0.8 -0.913 32.3-137.3-123.0 142.5 -12.6 -49.3 -87.7 31 30 A L E -Hj 16 122B 15 90,-2.0 92,-2.8 -2,-0.4 2,-0.8 -0.900 28.8-144.7 -85.2 111.7 -9.3 -49.8 -85.9 32 31 A F E - j 0 123B 4 -17,-2.6 2,-0.6 -2,-0.8 92,-0.2 -0.750 23.9-168.6 -78.3 113.2 -8.2 -53.1 -87.3 33 32 A H E > - j 0 124B 35 90,-2.0 92,-2.4 -2,-0.8 3,-0.9 -0.914 26.0-171.1-118.3 115.4 -6.5 -54.5 -84.3 34 33 A T T 3 S+ 0 0 0 -2,-0.6 158,-0.6 1,-0.2 93,-0.2 0.508 86.2 62.3 -81.2 -3.2 -4.3 -57.6 -84.5 35 34 A A T 3 S+ 0 0 14 156,-0.1 2,-0.3 91,-0.1 -1,-0.2 0.180 101.4 50.3-111.4 18.7 -4.1 -57.7 -80.7 36 35 A S < - 0 0 24 -3,-0.9 90,-2.1 87,-0.1 89,-1.1 -0.962 63.6-145.0-149.0 167.4 -7.8 -58.2 -79.9 37 36 A S + 0 0 9 93,-0.4 2,-0.3 -2,-0.3 98,-0.2 -0.017 63.6 70.3-134.7 32.1 -10.6 -60.6 -81.0 38 37 A N - 0 0 7 93,-0.1 86,-2.6 92,-0.1 2,-0.5 -0.956 65.6-126.8-135.7 161.9 -14.0 -59.0 -81.1 39 38 A V B -K 123 0B 2 61,-0.3 63,-2.9 -2,-0.3 2,-0.4 -0.954 26.8-166.3-111.5 132.2 -15.7 -56.4 -83.3 40 39 A W E +l 102 0B 21 82,-2.7 63,-0.2 -2,-0.5 80,-0.1 -0.923 10.8 170.1-121.6 140.7 -17.3 -53.5 -81.6 41 40 A V E -l 103 0B 0 61,-2.4 63,-3.8 -2,-0.4 2,-0.4 -0.987 38.2-101.0-151.1 146.1 -19.7 -50.9 -83.0 42 41 A P E -l 104 0B 0 0, 0.0 15,-2.1 0, 0.0 63,-0.1 -0.606 38.0-140.0 -74.1 128.5 -21.9 -48.1 -81.6 43 42 A S B > -o 57 0C 0 61,-2.2 3,-0.6 -2,-0.4 15,-0.2 -0.351 19.3-118.1 -75.8 163.7 -25.6 -49.2 -81.3 44 43 A I T 3 S+ 0 0 85 13,-1.5 14,-0.1 1,-0.2 -1,-0.1 0.742 115.3 60.3 -69.9 -24.6 -28.5 -46.9 -82.1 45 44 A K T 3 S+ 0 0 110 12,-0.2 2,-0.4 59,-0.0 -1,-0.2 0.569 74.6 121.9 -79.5 -8.4 -29.5 -47.1 -78.5 46 45 A a < + 0 0 14 -3,-0.6 60,-0.2 58,-0.3 59,-0.1 -0.415 36.1 179.8 -64.3 114.8 -26.2 -45.6 -77.2 47 46 A T + 0 0 133 58,-0.9 2,-0.3 -2,-0.4 -1,-0.2 0.182 37.2 123.7-103.1 12.9 -27.0 -42.5 -75.2 48 47 A S >> - 0 0 19 57,-0.3 3,-1.1 1,-0.1 4,-0.9 -0.608 68.1-128.7 -81.5 136.4 -23.4 -41.6 -74.3 49 48 A E T 34 S+ 0 0 99 -2,-0.3 3,-0.4 1,-0.3 4,-0.3 0.782 109.9 59.8 -46.7 -32.3 -22.1 -38.1 -75.3 50 49 A S T >4 S+ 0 0 3 57,-0.4 3,-0.6 1,-0.2 -1,-0.3 0.866 101.3 50.4 -70.7 -39.8 -19.2 -39.9 -76.9 51 50 A a G X4 S+ 0 0 0 -3,-1.1 3,-2.4 56,-0.2 -1,-0.2 0.683 84.9 98.2 -64.9 -22.1 -21.3 -41.9 -79.4 52 51 A E G 3< S+ 0 0 148 -4,-0.9 -1,-0.2 -3,-0.4 -2,-0.1 0.724 90.0 30.1 -48.0 -38.7 -23.1 -38.8 -80.5 53 52 A S G < S+ 0 0 88 -3,-0.6 -1,-0.3 -4,-0.3 2,-0.2 0.103 103.5 94.0-113.0 19.5 -21.0 -38.1 -83.6 54 53 A K S < S- 0 0 13 -3,-2.4 2,-0.4 66,-0.1 66,-0.1 -0.482 84.8 -90.5-100.5 172.6 -20.2 -41.6 -84.6 55 54 A N - 0 0 71 -2,-0.2 2,-0.3 -26,-0.1 -2,-0.1 -0.723 44.2-151.1 -81.9 138.7 -21.9 -44.0 -87.0 56 55 A H - 0 0 54 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.2 -0.752 9.7-128.8-110.5 158.7 -24.5 -46.2 -85.3 57 56 A Y B -o 43 0C 0 -15,-2.1 -13,-1.5 -2,-0.3 2,-0.7 -0.932 17.5-163.8-106.5 124.1 -25.8 -49.7 -86.1 58 57 A D > - 0 0 39 -2,-0.5 3,-2.0 -15,-0.2 4,-0.3 -0.874 7.1-170.9-112.9 100.1 -29.6 -50.1 -86.4 59 58 A S G > S+ 0 0 19 -2,-0.7 3,-0.8 1,-0.3 6,-0.3 0.749 84.4 64.9 -60.6 -25.6 -30.7 -53.7 -86.1 60 59 A S G 3 S+ 0 0 97 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.627 100.4 51.8 -73.1 -13.3 -34.3 -52.8 -87.1 61 60 A K G < S+ 0 0 143 -3,-2.0 2,-0.5 1,-0.1 -1,-0.2 0.432 94.3 78.9-106.9 0.1 -33.1 -51.6 -90.5 62 61 A S X - 0 0 9 -3,-0.8 3,-1.2 -4,-0.3 -40,-0.1 -0.948 62.6-155.2-112.3 122.9 -31.2 -54.7 -91.6 63 62 A K T 3 S+ 0 0 188 -2,-0.5 -1,-0.1 1,-0.2 -4,-0.0 0.726 92.6 55.7 -61.2 -25.8 -33.1 -57.8 -92.9 64 63 A T T 3 S+ 0 0 57 2,-0.1 -1,-0.2 25,-0.0 2,-0.1 0.296 74.9 128.6 -99.7 8.5 -30.3 -60.2 -91.9 65 64 A Y < - 0 0 56 -3,-1.2 2,-0.4 -6,-0.3 23,-0.2 -0.424 39.6-163.6 -61.8 133.2 -30.1 -59.3 -88.2 66 65 A E E -M 87 0B 103 21,-2.8 21,-2.0 -2,-0.1 -2,-0.1 -0.987 21.2-121.0-121.3 122.2 -30.3 -62.2 -85.7 67 66 A K E +M 86 0B 158 -2,-0.4 19,-0.1 19,-0.2 21,-0.0 -0.249 47.2 146.3 -58.7 141.3 -31.0 -61.6 -82.1 68 67 A D E - 0 0 59 17,-0.6 18,-0.2 2,-0.0 -1,-0.2 0.353 18.0-179.7-134.2 -74.3 -28.4 -62.7 -79.6 69 68 A D E + 0 0 60 16,-2.5 17,-0.1 1,-0.3 -2,-0.1 0.496 15.3 158.1 77.9 10.8 -28.4 -60.2 -76.7 70 69 A T E - 0 0 75 15,-0.1 15,-1.7 1,-0.1 -1,-0.3 -0.514 43.3-123.2 -56.2 124.5 -25.7 -61.7 -74.5 71 70 A P E -M 84 0B 102 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.418 27.8-168.4 -76.2 151.6 -24.6 -58.8 -72.3 72 71 A V E +M 83 0B 17 11,-2.6 11,-2.1 -2,-0.1 2,-0.2 -0.998 13.9 177.8-136.9 141.6 -21.0 -57.4 -72.1 73 72 A K E -M 82 0B 154 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.672 8.3-175.1-142.5 84.5 -19.3 -54.9 -69.8 74 73 A L E -M 81 0B 78 7,-1.3 7,-2.2 -2,-0.2 2,-0.4 -0.681 13.7-176.5 -75.3 124.3 -15.6 -54.5 -70.4 75 74 A T E +M 80 0B 71 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.943 15.1 155.9-138.0 121.3 -14.0 -52.2 -67.8 76 75 A S - 0 0 51 3,-2.3 360,-0.2 -2,-0.4 301,-0.1 -0.484 57.5 -99.2-113.7-172.9 -10.5 -50.8 -67.3 77 76 A K S S+ 0 0 58 -2,-0.2 359,-1.8 1,-0.1 3,-0.1 0.843 121.7 62.0 -71.2 -36.5 -9.3 -47.6 -65.4 78 77 A A S S- 0 0 38 1,-0.2 32,-2.1 357,-0.1 360,-0.4 0.795 123.0 -43.8 -59.7 -37.8 -9.1 -46.0 -68.9 79 78 A G E - N 0 109B 0 30,-0.3 -3,-2.3 357,-0.2 2,-0.4 -0.961 49.8-113.9 178.7 169.5 -12.9 -46.3 -69.5 80 79 A T E -MN 75 108B 16 28,-1.9 28,-2.9 -2,-0.3 2,-0.3 -0.943 25.6-179.5-122.8 146.1 -15.9 -48.5 -69.3 81 80 A I E +MN 74 107B 13 -7,-2.2 -7,-1.3 -2,-0.4 2,-0.4 -0.989 1.7 178.2-149.8 133.2 -18.0 -49.8 -72.2 82 81 A S E +MN 73 106B 23 24,-3.0 24,-2.6 -2,-0.3 23,-1.9 -0.992 16.2 122.0-142.4 145.2 -21.1 -52.0 -72.2 83 82 A G E -MN 72 104B 6 -11,-2.1 -11,-2.6 -2,-0.4 2,-0.3 -0.898 44.8 -87.6-171.0-161.3 -23.4 -53.5 -74.8 84 83 A I E -MN 71 103B 30 19,-2.1 19,-3.0 -2,-0.3 2,-0.3 -0.901 34.2-104.4-132.7 158.6 -24.9 -56.6 -76.3 85 84 A F E + N 0 102B 7 -15,-1.7 -16,-2.5 -2,-0.3 -17,-0.6 -0.595 34.5 178.7 -81.4 144.1 -24.1 -59.2 -78.9 86 85 A S E -MN 67 101B 0 15,-2.2 15,-2.6 -2,-0.3 2,-0.5 -0.979 21.7-138.1-138.0 153.5 -25.8 -59.3 -82.4 87 86 A K E +MN 66 100B 73 -21,-2.0 -21,-2.8 -2,-0.3 2,-0.3 -0.965 43.1 130.8-110.8 127.5 -25.3 -61.5 -85.4 88 87 A D E - N 0 99B 1 11,-2.2 11,-3.1 -2,-0.5 2,-0.2 -0.953 60.3 -62.2-156.7 176.5 -25.4 -59.9 -88.8 89 88 A L E - 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