==== 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 3FNT . COMPND 2 MOLECULE: HAP PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR P.BHAUMIK,A.GUSTCHINA,A.WLODAWER . 328 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15874.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 222 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 91 27.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 . 49 14.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.9 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 2 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 RESIDUES PER ALPHA HELIX . 1 0 2 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 PARALLEL BRIDGES PER LADDER . 6 1 5 3 2 1 1 0 1 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 . 0 0 1 0 1 0 2 0 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 2 A D 0 0 50 0, 0.0 166,-2.0 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 175.3 -28.4 9.1 -7.9 2 3 A N E -A 166 0A 111 164,-0.2 2,-0.3 162,-0.0 164,-0.2 -0.465 360.0-165.3 -91.0 150.4 -26.1 9.6 -4.8 3 4 A V E -A 165 0A 20 162,-1.2 162,-2.0 -2,-0.1 2,-0.4 -0.980 24.7-121.1-131.5 149.6 -26.6 10.4 -1.1 4 5 A E E -A 164 0A 59 -2,-0.3 12,-0.5 160,-0.2 2,-0.4 -0.761 24.7-164.1 -94.0 132.0 -24.0 11.7 1.4 5 6 A L E -A 163 0A 4 158,-3.3 158,-1.9 -2,-0.4 2,-0.3 -0.890 4.4-164.7-109.3 143.2 -23.3 9.6 4.5 6 7 A K B -F 14 0B 88 8,-1.4 8,-0.8 -2,-0.4 7,-0.5 -0.828 28.3 -93.5-123.7 169.9 -21.4 10.8 7.5 7 8 A D + 0 0 82 -2,-0.3 5,-0.2 5,-0.2 155,-0.0 -0.537 37.5 170.9 -81.8 137.3 -19.9 9.2 10.4 8 9 A L S S- 0 0 43 3,-0.5 -1,-0.2 -2,-0.2 2,-0.2 0.648 75.0 -27.8-103.9 -70.0 -21.9 8.8 13.6 9 10 A A S S- 0 0 62 2,-0.3 3,-0.1 106,-0.0 206,-0.1 -0.601 117.7 -52.3-149.1 75.8 -20.1 6.6 16.2 10 11 A N S S+ 0 0 78 -2,-0.2 2,-0.2 1,-0.1 290,-0.1 0.909 123.7 101.9 36.9 44.5 -18.0 4.4 14.1 11 12 A V - 0 0 10 289,-0.1 2,-2.2 -5,-0.1 -3,-0.5 -0.704 57.3-168.0-140.1 90.3 -21.2 3.6 12.2 12 13 A L + 0 0 4 -5,-0.2 -5,-0.2 -2,-0.2 -7,-0.1 -0.687 52.0 105.9 -82.5 80.4 -20.8 5.7 9.1 13 14 A S + 0 0 5 -2,-2.2 2,-0.3 -7,-0.5 17,-0.3 -0.333 35.7 116.5-154.5 79.6 -24.3 5.3 7.9 14 15 A F B +F 6 0B 32 -8,-0.8 -8,-1.4 15,-0.2 2,-0.3 -0.990 32.0 162.3-126.8 150.9 -26.4 8.3 8.5 15 16 A G E -G 28 0C 3 13,-1.6 13,-3.7 -2,-0.3 2,-0.4 -0.941 37.3 -97.3-150.7 170.6 -27.9 10.3 5.6 16 17 A E E +G 27 0C 87 -12,-0.5 2,-0.3 -2,-0.3 11,-0.2 -0.814 37.2 169.2 -97.3 138.8 -30.5 12.8 4.9 17 18 A A E -G 26 0C 2 9,-1.5 9,-1.2 -2,-0.4 2,-0.4 -0.991 21.2-136.1-140.0 152.4 -34.0 12.0 3.6 18 19 A K E -GH 25 89C 82 71,-3.1 71,-3.8 -2,-0.3 2,-0.4 -0.857 6.8-156.0-116.0 140.7 -37.2 14.1 3.4 19 20 A L E > -GH 24 88C 3 5,-2.2 5,-0.6 -2,-0.4 3,-0.4 -0.913 55.0 -3.3-106.9 138.9 -40.9 13.6 4.1 20 21 A G T 5S- 0 0 3 67,-2.8 4,-0.2 -2,-0.4 69,-0.1 -0.029 95.6 -56.9 84.5 179.9 -43.8 15.5 2.6 21 22 A D T 5S+ 0 0 83 2,-0.1 2,-0.2 67,-0.0 -1,-0.2 0.254 120.5 51.1 -91.3 7.6 -44.2 18.4 0.1 22 23 A N T 5S- 0 0 62 -3,-0.4 2,-1.2 2,-0.0 38,-0.0 -0.710 112.4 -71.1-121.0-178.0 -42.1 20.8 2.1 23 24 A G T 5 + 0 0 55 -2,-0.2 2,-0.9 -5,-0.1 -3,-0.1 -0.614 54.9 167.0 -83.8 89.4 -38.5 20.1 3.6 24 25 A Q E < -G 19 0C 17 -2,-1.2 -5,-2.2 -5,-0.6 2,-0.3 -0.864 19.9-163.1-109.1 99.3 -38.9 17.6 6.4 25 26 A K E +G 18 0C 97 -2,-0.9 2,-0.4 -7,-0.2 -7,-0.2 -0.620 13.9 175.6 -95.5 138.6 -35.4 16.5 7.2 26 27 A F E -G 17 0C 0 -9,-1.2 -9,-1.5 -2,-0.3 2,-0.6 -0.991 33.3-123.8-143.0 129.5 -34.4 13.4 9.2 27 28 A N E -G 16 0C 33 -2,-0.4 92,-3.5 89,-0.3 91,-2.7 -0.663 42.9-153.2 -71.0 116.2 -31.1 11.9 9.9 28 29 A F E -Gi 15 119C 0 -13,-3.7 -13,-1.6 -2,-0.6 2,-0.7 -0.794 24.4-152.6-110.9 138.1 -31.5 8.4 8.6 29 30 A L E - i 0 120C 17 90,-2.9 92,-2.9 -2,-0.4 2,-1.3 -0.919 22.3-145.5 -99.4 116.6 -30.0 5.2 9.4 30 31 A F E - i 0 121C 6 -2,-0.7 2,-0.4 -17,-0.3 92,-0.1 -0.685 22.3-165.6 -89.8 98.2 -30.1 3.2 6.2 31 32 A H E - i 0 122C 11 90,-1.4 92,-2.0 -2,-1.3 180,-0.1 -0.661 22.5-169.2 -89.6 139.8 -30.7 -0.2 7.5 32 33 A T S S+ 0 0 0 -2,-0.4 158,-0.4 90,-0.2 -1,-0.2 0.718 88.0 45.4 -93.9 -22.7 -30.2 -3.1 5.4 33 34 A A S S+ 0 0 6 156,-0.1 2,-0.4 91,-0.1 -1,-0.1 0.312 97.8 78.0-110.1 7.1 -31.8 -5.6 7.8 34 35 A S - 0 0 23 87,-0.2 90,-0.9 1,-0.2 89,-0.8 -0.923 62.0-157.8-114.1 152.7 -34.8 -3.7 8.8 35 36 A S + 0 0 9 -2,-0.4 89,-0.4 87,-0.2 2,-0.3 0.951 65.7 50.7 -92.4 -63.7 -37.8 -3.5 6.6 36 37 A N S S- 0 0 16 92,-0.2 2,-0.3 87,-0.1 87,-0.1 -0.612 73.0-132.5 -85.4 138.6 -40.0 -0.6 7.3 37 38 A V - 0 0 6 -2,-0.3 63,-1.5 85,-0.3 2,-0.3 -0.662 28.6-169.5 -81.9 142.5 -38.7 3.0 7.5 38 39 A W E -jK 100 120C 17 82,-2.8 82,-0.9 -2,-0.3 63,-0.2 -0.976 10.6-158.3-139.6 151.8 -39.8 5.1 10.5 39 40 A V E -j 101 0C 1 61,-3.2 63,-3.9 -2,-0.3 2,-0.2 -0.981 28.4-107.7-132.8 140.9 -39.8 8.7 11.8 40 41 A P E -j 102 0C 0 0, 0.0 15,-1.5 0, 0.0 63,-0.2 -0.480 43.4-136.5 -56.0 119.6 -40.1 10.6 15.1 41 42 A S B > -n 55 0D 0 61,-3.6 3,-1.8 -2,-0.2 15,-0.2 -0.494 15.9-127.4 -81.9 152.3 -43.5 12.4 15.2 42 43 A I T 3 S+ 0 0 84 13,-2.5 14,-0.1 1,-0.3 -1,-0.1 0.900 120.3 52.3 -55.7 -40.4 -44.2 16.0 16.3 43 44 A K T 3 S+ 0 0 105 12,-0.4 2,-0.5 2,-0.0 -1,-0.3 0.085 80.6 129.0 -81.5 18.5 -46.8 14.2 18.5 44 45 A a < - 0 0 13 -3,-1.8 60,-0.2 1,-0.1 59,-0.1 -0.734 40.0-170.3 -78.0 130.3 -44.0 11.8 19.8 45 46 A T + 0 0 122 58,-2.7 2,-0.2 -2,-0.5 59,-0.1 0.083 39.2 120.0-113.2 18.3 -44.3 12.0 23.5 46 47 A S S > S- 0 0 30 57,-0.3 3,-0.7 1,-0.1 4,-0.5 -0.519 72.3-112.1 -95.0 157.0 -41.3 10.2 24.6 47 48 A E G > S+ 0 0 180 1,-0.2 3,-1.0 58,-0.2 -1,-0.1 0.888 114.6 40.2 -49.7 -56.5 -38.3 11.5 26.7 48 49 A S G >> S+ 0 0 18 1,-0.2 3,-1.1 57,-0.2 4,-0.6 0.624 93.3 84.5 -71.5 -17.9 -35.6 11.5 23.9 49 50 A a G X4 + 0 0 3 -3,-0.7 3,-0.5 1,-0.2 -1,-0.2 0.734 68.5 90.9 -55.2 -26.9 -38.0 12.8 21.2 50 51 A E G <4 S+ 0 0 163 -3,-1.0 -1,-0.2 -4,-0.5 -2,-0.1 0.820 98.3 20.6 -29.2 -57.6 -37.1 16.3 22.7 51 52 A S G <4 S+ 0 0 66 -3,-1.1 -1,-0.2 2,-0.1 -2,-0.2 0.498 100.1 100.7-109.1 -9.2 -34.2 17.0 20.4 52 53 A K S << S- 0 0 10 -4,-0.6 2,-0.1 -3,-0.5 66,-0.1 -0.464 83.6 -87.1 -83.8 156.5 -34.7 14.8 17.4 53 54 A N - 0 0 80 -2,-0.1 2,-0.3 1,-0.1 -1,-0.1 -0.406 48.6-139.7 -73.1 133.8 -36.2 15.9 14.0 54 55 A H - 0 0 57 -2,-0.1 2,-0.6 -15,-0.1 -13,-0.2 -0.647 8.6-138.7-105.9 144.5 -40.0 15.8 13.8 55 56 A Y B -n 41 0D 0 -15,-1.5 -13,-2.5 -2,-0.3 2,-0.8 -0.914 13.2-166.6 -99.4 123.6 -42.6 14.9 11.3 56 57 A D >> - 0 0 39 -2,-0.6 4,-1.0 -15,-0.2 3,-0.8 -0.887 1.1-170.8-111.0 94.0 -45.5 17.2 11.1 57 58 A S T 34 S+ 0 0 7 -2,-0.8 6,-0.5 1,-0.2 -1,-0.1 0.772 82.2 56.4 -51.2 -31.5 -48.2 15.3 9.1 58 59 A S T 34 S+ 0 0 86 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.752 99.6 52.7 -82.6 -32.7 -50.3 18.4 8.9 59 60 A K T <4 S+ 0 0 155 -3,-0.8 2,-0.7 1,-0.1 -1,-0.2 0.704 101.8 68.7 -80.9 -17.9 -47.9 20.9 7.4 60 61 A S S >< S- 0 0 1 -4,-1.0 3,-1.6 1,-0.1 -1,-0.1 -0.890 73.5-159.5-100.1 111.9 -47.3 18.5 4.5 61 62 A K T 3 S+ 0 0 156 -2,-0.7 -1,-0.1 1,-0.3 -3,-0.1 0.482 81.0 74.3 -77.3 -2.1 -50.5 18.3 2.5 62 63 A T T 3 + 0 0 48 25,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.568 62.7 136.0 -80.5 -7.0 -49.6 14.9 0.9 63 64 A Y < - 0 0 54 -3,-1.6 2,-0.9 -6,-0.5 23,-0.2 -0.200 39.0-165.3 -49.9 102.3 -50.4 13.2 4.2 64 65 A E E -L 85 0C 100 21,-2.2 21,-1.4 -2,-0.2 -1,-0.1 -0.854 25.5-129.4 -83.6 101.6 -52.5 10.2 3.1 65 66 A K E +L 84 0C 163 -2,-0.9 19,-0.1 1,-0.2 18,-0.0 -0.151 51.4 147.2 -56.9 142.7 -53.9 9.1 6.5 66 67 A D E + 0 0 54 17,-0.6 18,-0.2 2,-0.0 -1,-0.2 0.351 19.3 175.2-133.6 -49.8 -53.7 5.5 7.7 67 68 A D E + 0 0 73 16,-1.5 17,-0.1 1,-0.2 -2,-0.1 0.680 23.8 145.3 48.1 26.5 -53.4 6.4 11.4 68 69 A T E - 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