==== 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 02-JUL-02 1M43 . COMPND 2 MOLECULE: PLASMEPSIN II; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR O.A.ASOJO,A.M.SILVA,S.GULNIK . 672 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26617.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 487 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 204 30.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 88 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 47 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.7 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 2 3 0 1 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 . 2 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 11 11 6 9 1 5 0 1 0 0 2 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 2 0 1 1 1 1 0 0 0 0 0 0 0 1 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 L 0 0 156 0, 0.0 2,-0.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0-134.9 36.4 52.6 -0.4 2 0 A G B > -A 5 0A 40 3,-0.6 3,-1.2 1,-0.2 5,-0.0 -0.571 360.0-111.6 -87.6 69.7 34.5 53.0 2.8 3 1 A S T 3 S- 0 0 115 -2,-0.5 -1,-0.2 1,-0.2 0, 0.0 0.859 94.0 -4.9 42.0-109.3 32.7 56.2 1.8 4 2 A S T 3 S+ 0 0 29 -3,-0.1 2,-0.6 169,-0.0 148,-0.5 0.025 112.5 104.6-100.0 26.6 34.2 58.9 4.1 5 3 A N B < -A 2 0A 25 -3,-1.2 -3,-0.6 168,-0.2 168,-0.2 -0.913 49.8-166.3-117.6 113.2 36.3 56.6 6.1 6 4 A D - 0 0 6 166,-1.3 168,-0.1 -2,-0.6 90,-0.1 0.131 4.9-161.7 -69.0-162.2 40.1 56.2 5.7 7 5 A N - 0 0 47 164,-0.2 2,-0.6 163,-0.1 164,-0.2 -0.191 7.2-168.4 169.9 84.6 41.9 53.3 7.3 8 6 A I E -B 170 0B 11 162,-1.5 162,-1.6 1,-0.0 2,-0.1 -0.764 30.9-126.3 -83.4 117.2 45.6 53.3 7.9 9 7 A E E -B 169 0B 102 -2,-0.6 12,-0.5 160,-0.2 2,-0.3 -0.369 22.6-147.0 -67.4 144.0 46.6 49.8 8.7 10 8 A L E -B 168 0B 0 158,-2.5 158,-1.6 149,-0.2 2,-0.4 -0.856 10.4-165.1-113.6 150.4 48.5 49.3 12.0 11 9 A V E -G 19 0C 85 8,-2.2 8,-3.0 -2,-0.3 156,-0.1 -0.995 26.1-115.3-132.5 137.0 51.2 46.8 12.8 12 10 A D E -G 18 0C 24 -2,-0.4 2,-0.5 6,-0.3 6,-0.3 -0.355 17.8-143.2 -72.2 153.7 52.4 46.0 16.3 13 11 A F E >> S-G 17 0C 18 4,-3.3 4,-1.7 1,-0.1 3,-1.6 -0.927 81.0 -26.8-121.0 104.9 56.0 46.7 17.3 14 12 A Q T 34 S- 0 0 115 -2,-0.5 -1,-0.1 1,-0.3 4,-0.1 0.750 110.5 -77.3 62.5 23.4 57.4 44.2 19.7 15 13 A N T 34 S+ 0 0 81 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.654 128.3 74.4 63.0 18.2 53.8 43.5 20.8 16 14 A I T <4 S+ 0 0 18 -3,-1.6 -2,-0.2 1,-0.3 2,-0.2 0.667 97.0 26.2-121.5 -50.5 53.7 46.7 22.9 17 15 A M E < S-G 13 0C 3 -4,-1.7 -4,-3.3 201,-0.0 2,-0.3 -0.469 70.2-140.9-107.3-179.5 53.4 49.6 20.6 18 16 A F E -G 12 0C 4 -6,-0.3 17,-0.5 199,-0.3 2,-0.3 -0.997 7.0-155.8-147.2 148.1 52.1 49.9 17.1 19 17 A Y E -G 11 0C 14 -8,-3.0 -8,-2.2 -2,-0.3 2,-0.3 -0.842 6.4-174.5-121.9 162.1 53.0 51.8 13.9 20 18 A G E -H 33 0D 1 13,-1.8 13,-3.5 -2,-0.3 2,-0.3 -0.923 23.3-116.5-145.4 164.5 51.2 53.0 10.8 21 19 A D E +H 32 0D 77 -12,-0.5 75,-0.5 -2,-0.3 2,-0.3 -0.717 31.5 158.7-112.0 161.5 52.4 54.6 7.6 22 20 A A E -H 31 0D 2 9,-1.7 9,-2.2 -2,-0.3 2,-0.3 -0.957 24.4-126.3-164.1 166.9 51.9 58.0 5.8 23 21 A E E -HI 30 94D 34 71,-1.9 71,-2.9 -2,-0.3 2,-0.3 -0.909 6.5-156.0-132.5 159.4 53.7 60.1 3.2 24 22 A V + 0 0 1 5,-1.4 69,-0.2 4,-1.2 3,-0.2 -0.944 60.1 27.7-127.7 147.8 55.1 63.5 2.6 25 23 A G S > S- 0 0 1 -2,-0.3 3,-1.1 67,-0.2 66,-0.1 0.205 92.5 -83.5 83.2 151.6 55.7 65.3 -0.7 26 24 A D T 3 S+ 0 0 32 1,-0.3 -1,-0.2 67,-0.0 3,-0.1 0.543 125.6 64.9 -69.8 -2.8 53.8 64.9 -4.0 27 25 A N T 3 S- 0 0 57 -3,-0.2 2,-1.2 1,-0.2 -1,-0.3 -0.080 107.1-123.1-108.6 34.9 56.0 61.9 -4.8 28 26 A Q < - 0 0 107 -3,-1.1 -4,-1.2 1,-0.2 -1,-0.2 -0.476 31.6-171.8 64.2 -90.7 54.7 59.8 -1.8 29 27 A Q - 0 0 18 -2,-1.2 -5,-1.4 -6,-0.2 -1,-0.2 0.928 26.1-129.7 62.0 91.8 57.9 59.0 0.1 30 28 A P E -H 23 0D 47 0, 0.0 2,-0.3 0, 0.0 -7,-0.2 -0.471 27.8-176.2 -78.1 144.6 56.7 56.6 2.7 31 29 A F E -H 22 0D 2 -9,-2.2 -9,-1.7 -2,-0.2 2,-0.6 -0.998 23.5-132.9-142.4 136.1 57.4 56.8 6.5 32 30 A T E -H 21 0D 27 -2,-0.3 91,-3.1 -11,-0.2 92,-1.5 -0.793 36.3-172.0 -89.9 119.9 56.5 54.6 9.4 33 31 A F E -Hj 20 124D 0 -13,-3.5 -13,-1.8 -2,-0.6 2,-0.6 -0.670 32.9-126.7-113.6 168.3 55.0 56.6 12.2 34 32 A I E - j 0 125D 2 90,-1.0 92,-2.2 -2,-0.2 2,-1.3 -0.970 33.3-136.1-106.6 119.0 54.0 56.3 15.8 35 33 A L E - j 0 126D 2 -2,-0.6 2,-0.8 -17,-0.5 92,-0.2 -0.712 29.2-170.9 -85.4 94.8 50.4 57.6 15.7 36 34 A D E > + j 0 127D 0 -2,-1.3 92,-2.4 90,-1.2 3,-1.8 -0.767 29.5 176.8 -98.5 98.6 50.6 59.7 18.9 37 35 A T T 3 S+ 0 0 0 -2,-0.8 158,-0.5 1,-0.3 93,-0.2 0.549 84.5 72.9 -70.7 -4.9 47.3 61.2 20.2 38 36 A G T 3 S+ 0 0 0 156,-0.1 630,-1.8 91,-0.1 2,-0.3 0.445 100.3 40.5 -88.8 -3.1 49.7 62.4 22.9 39 37 A S < - 0 0 0 -3,-1.8 90,-2.1 628,-0.2 89,-1.2 -0.920 62.9-149.6-138.8 164.5 51.3 65.0 20.7 40 38 A A + 0 0 6 93,-0.4 2,-0.3 -2,-0.3 98,-0.2 0.093 66.7 85.7-125.5 23.0 50.1 67.5 18.1 41 39 A N - 0 0 4 93,-0.1 86,-2.1 92,-0.1 2,-0.5 -0.919 60.1-143.5-125.8 151.7 53.1 67.8 15.7 42 40 A L E +K 126 0D 3 -2,-0.3 63,-3.0 61,-0.3 2,-0.3 -0.966 25.8 172.4-114.7 122.3 54.2 65.8 12.6 43 41 A W E -Kl 125 105D 0 82,-2.1 82,-0.6 -2,-0.5 63,-0.2 -0.954 10.9-171.5-131.4 153.1 57.9 65.3 12.1 44 42 A V E - l 0 106D 0 61,-2.6 63,-2.7 -2,-0.3 2,-0.4 -0.994 34.9-100.7-142.8 142.4 59.9 63.3 9.7 45 43 A P E - l 0 107D 0 0, 0.0 15,-2.4 0, 0.0 2,-0.2 -0.527 44.0-139.6 -67.8 123.6 63.7 62.5 9.4 46 44 A S B > -p 60 0E 0 61,-2.5 3,-3.4 -2,-0.4 15,-0.2 -0.528 19.6-122.2 -86.8 149.5 65.2 64.7 6.8 47 45 A V T 3 S+ 0 0 68 13,-2.2 -1,-0.1 1,-0.3 14,-0.1 0.743 117.1 65.0 -57.3 -20.4 67.8 63.8 4.2 48 46 A K T 3 S+ 0 0 109 12,-0.3 -1,-0.3 59,-0.1 2,-0.1 0.418 76.1 124.6 -81.8 1.0 69.7 66.6 5.9 49 47 A a < + 0 0 20 -3,-3.4 60,-0.2 58,-0.2 59,-0.1 -0.425 33.7 176.1 -66.5 135.4 69.8 64.5 9.1 50 48 A T + 0 0 125 58,-1.8 2,-0.2 -2,-0.1 -1,-0.1 0.384 42.9 104.3-120.1 -0.5 73.3 64.0 10.3 51 49 A T S > S- 0 0 10 57,-0.5 3,-1.8 1,-0.1 4,-0.3 -0.592 76.8-118.8 -88.7 148.9 72.8 62.0 13.5 52 50 A A G > S+ 0 0 79 1,-0.3 3,-2.2 -2,-0.2 4,-0.4 0.827 106.9 70.0 -51.7 -39.3 73.4 58.3 13.9 53 51 A G G > S+ 0 0 1 1,-0.3 3,-0.6 2,-0.1 -1,-0.3 0.771 93.6 58.6 -52.1 -28.8 69.8 57.5 14.7 54 52 A a G X S+ 0 0 8 -3,-1.8 3,-1.2 1,-0.2 -1,-0.3 0.607 78.8 88.4 -77.9 -14.6 68.8 58.3 11.1 55 53 A L G < S+ 0 0 152 -3,-2.2 -1,-0.2 -4,-0.3 -2,-0.1 0.871 95.3 40.6 -50.6 -41.2 71.1 55.8 9.5 56 54 A T G < S+ 0 0 91 -3,-0.6 -1,-0.3 -4,-0.4 -2,-0.2 0.547 104.4 94.7 -86.1 -9.6 68.3 53.2 9.8 57 55 A K S < S- 0 0 15 -3,-1.2 2,-0.4 -4,-0.2 66,-0.1 -0.345 77.4-111.3 -92.4 164.3 65.5 55.5 8.8 58 56 A H - 0 0 99 -26,-0.1 2,-0.3 -2,-0.1 -1,-0.1 -0.752 43.7-147.6 -84.2 132.7 63.5 56.5 5.7 59 57 A L - 0 0 65 -2,-0.4 2,-0.5 -15,-0.1 -13,-0.3 -0.808 6.8-123.3-113.5 150.7 64.4 60.1 4.9 60 58 A Y B -p 46 0E 1 -15,-2.4 -13,-2.2 -2,-0.3 2,-0.7 -0.753 17.6-163.4 -92.1 127.6 62.5 63.0 3.4 61 59 A D > - 0 0 35 -2,-0.5 3,-0.9 1,-0.2 -15,-0.0 -0.896 9.3-178.4-113.9 104.2 63.8 64.7 0.3 62 60 A S G > S+ 0 0 11 -2,-0.7 3,-3.0 1,-0.2 6,-0.4 0.909 81.6 64.4 -66.0 -41.6 62.2 68.1 -0.3 63 61 A S G 3 S+ 0 0 101 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.686 101.5 53.0 -56.3 -17.9 64.2 68.7 -3.5 64 62 A K G < S+ 0 0 124 -3,-0.9 2,-0.6 1,-0.1 -1,-0.3 0.338 95.6 83.8 -98.7 5.4 62.3 65.7 -5.0 65 63 A S X - 0 0 9 -3,-3.0 3,-0.9 1,-0.1 -40,-0.1 -0.935 59.7-161.1-116.0 116.2 58.9 67.1 -4.1 66 64 A R T 3 S+ 0 0 204 -2,-0.6 -1,-0.1 1,-0.2 -4,-0.0 0.754 95.8 55.4 -62.1 -21.7 57.2 69.6 -6.4 67 65 A T T 3 S+ 0 0 36 25,-0.1 -1,-0.2 -3,-0.1 23,-0.1 0.686 73.6 128.3 -86.1 -21.8 55.1 70.5 -3.4 68 66 A Y < - 0 0 66 -3,-0.9 2,-0.5 -6,-0.4 23,-0.2 -0.026 37.1-168.8 -40.7 133.0 57.8 71.4 -0.9 69 67 A E B -M 90 0D 81 21,-2.9 21,-2.1 0, 0.0 -1,-0.1 -0.925 16.8-140.5-129.3 103.1 57.3 74.8 0.7 70 68 A K + 0 0 162 -2,-0.5 19,-0.1 19,-0.2 18,-0.0 0.099 37.2 150.9 -59.5 176.2 60.3 76.0 2.6 71 69 A D - 0 0 74 17,-0.3 18,-0.2 18,-0.1 -1,-0.1 -0.030 26.5-159.7-166.8 -71.4 60.3 77.8 6.0 72 70 A G + 0 0 32 16,-2.1 2,-0.5 1,-0.2 17,-0.1 0.411 27.0 160.0 88.5 -1.0 63.5 77.0 8.0 73 71 A T - 0 0 73 15,-0.2 15,-1.7 1,-0.1 -1,-0.2 -0.393 44.9-122.5 -59.5 108.6 62.1 78.0 11.4 74 72 A K E -N 87 0D 180 -2,-0.5 2,-0.3 13,-0.2 13,-0.3 -0.227 40.8-178.5 -51.2 139.9 64.4 76.3 13.8 75 73 A V E -N 86 0D 19 11,-2.0 11,-1.4 -3,-0.0 2,-0.5 -0.985 26.9-156.8-153.2 138.7 62.4 74.0 16.1 76 74 A E E -N 85 0D 102 -2,-0.3 2,-0.7 9,-0.2 9,-0.2 -0.961 12.7-154.7-117.8 120.2 62.8 71.6 19.0 77 75 A M E -N 84 0D 1 7,-3.2 7,-2.3 -2,-0.5 2,-0.5 -0.831 15.4-160.1 -95.1 113.0 60.1 68.9 19.6 78 76 A N E +N 83 0D 46 -2,-0.7 591,-2.6 5,-0.2 5,-0.2 -0.846 15.8 167.9-105.6 127.3 60.0 67.8 23.3 79 77 A Y B -Q 668 0F 6 3,-3.2 589,-0.3 -2,-0.5 588,-0.2 -0.671 48.2-108.0-120.5 174.7 58.5 64.6 24.6 80 78 A V S S+ 0 0 52 587,-2.5 587,-0.2 586,-0.6 588,-0.1 0.879 121.3 41.5 -71.9 -35.7 58.7 62.8 27.9 81 79 A S S S- 0 0 45 585,-1.4 2,-0.3 586,-0.2 35,-0.2 0.688 127.9 -37.0 -85.5 -20.8 61.0 60.2 26.4 82 80 A G - 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