==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 12-SEP-07 2R9B . COMPND 2 MOLECULE: PLASMEPSIN-2; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR P.LIU,M.R.MARZAHN,A.H.ROBBINS,R.MCKENNA,B.M.DUNN . 672 6 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27916.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 478 71.1 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 . 205 30.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 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 . 2 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 . 85 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 4 0 0 3 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 . 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 7 4 6 4 4 4 0 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 . 0 0 2 0 2 0 4 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 1 A S 0 0 136 0, 0.0 4,-0.1 0, 0.0 173,-0.0 0.000 360.0 360.0 360.0 -53.5 -24.2 53.2 72.8 2 2 A S + 0 0 98 2,-0.1 148,-0.4 147,-0.0 2,-0.3 0.268 360.0 72.0 -87.4 10.5 -21.4 50.7 73.3 3 3 A N S S- 0 0 22 146,-0.1 2,-0.6 147,-0.1 168,-0.2 -0.786 94.8 -98.9-120.8 166.6 -23.5 48.5 71.0 4 4 A D E -A 170 0A 3 166,-1.9 166,-3.1 -2,-0.3 2,-0.5 -0.761 39.8-168.2 -89.0 118.6 -24.3 48.5 67.3 5 5 A N E -A 169 0A 46 -2,-0.6 2,-0.5 164,-0.2 164,-0.2 -0.934 9.2-169.2-114.0 126.5 -27.7 50.0 66.6 6 6 A I E -A 168 0A 13 162,-2.8 162,-2.6 -2,-0.5 2,-0.2 -0.955 25.7-125.6-110.5 130.1 -29.5 49.8 63.3 7 7 A E E -A 167 0A 103 -2,-0.5 2,-0.4 160,-0.2 12,-0.4 -0.525 20.3-152.6 -76.2 140.4 -32.6 52.0 62.9 8 8 A L E -A 166 0A 0 158,-2.4 158,-2.8 -2,-0.2 2,-0.4 -0.939 8.9-169.6-116.8 133.6 -35.9 50.5 61.9 9 9 A V B -F 17 0B 57 8,-1.2 8,-1.5 -2,-0.4 2,-0.5 -0.952 7.9-155.6-121.3 141.5 -38.6 52.3 60.0 10 10 A D + 0 0 11 -2,-0.4 152,-0.6 6,-0.2 6,-0.1 -0.922 21.3 162.2-121.7 108.5 -42.2 51.0 59.5 11 11 A F + 0 0 135 -2,-0.5 -1,-0.1 4,-0.3 5,-0.1 0.719 69.3 10.1 -87.7-109.6 -44.1 52.3 56.5 12 12 A Q S > S- 0 0 74 3,-0.1 3,-0.5 1,-0.1 -1,-0.2 -0.317 90.5-111.4 -60.2 162.2 -47.1 50.3 55.3 13 13 A N T 3 S+ 0 0 39 1,-0.2 3,-0.1 -3,-0.1 -1,-0.1 0.082 97.0 91.7 -91.5 29.7 -47.7 47.6 58.0 14 14 A I T 3 S- 0 0 62 1,-0.3 2,-0.2 205,-0.0 -1,-0.2 0.853 102.9 -20.8 -89.0 -38.8 -46.7 44.7 55.8 15 15 A M < - 0 0 2 -3,-0.5 -1,-0.3 203,-0.0 -4,-0.3 -0.763 59.9-139.0-174.4 127.2 -43.0 44.5 56.7 16 16 A F - 0 0 4 -2,-0.2 17,-0.3 -3,-0.1 2,-0.2 -0.468 23.7-151.5 -87.9 160.9 -40.4 46.9 58.2 17 17 A Y B -F 9 0B 18 -8,-1.5 -8,-1.2 -2,-0.1 2,-0.3 -0.735 12.9-155.9-131.1 175.6 -36.9 47.2 57.0 18 18 A G E -G 31 0C 3 13,-2.4 13,-3.6 -2,-0.2 2,-0.3 -0.944 21.7-120.7-144.9 161.9 -33.3 48.1 58.0 19 19 A D E +G 30 0C 99 -12,-0.4 75,-0.4 -2,-0.3 2,-0.3 -0.786 34.3 150.7-110.1 154.2 -30.3 49.3 56.0 20 20 A A E -G 29 0C 3 9,-1.5 9,-2.1 -2,-0.3 2,-0.3 -0.941 30.6-125.2-167.1 162.5 -26.8 47.8 55.6 21 21 A E E -GH 28 92C 37 71,-2.6 71,-3.5 -2,-0.3 2,-0.4 -0.916 8.0-157.4-126.3 153.0 -24.1 47.9 52.9 22 22 A V E > +GH 27 91C 1 5,-1.9 5,-1.0 -2,-0.3 69,-0.2 -0.976 58.1 38.1-123.9 134.5 -22.2 45.3 51.0 23 23 A G T > 5S- 0 0 0 67,-2.4 3,-2.2 -2,-0.4 4,-0.1 0.074 88.6 -87.8 104.8 145.7 -18.8 46.0 49.4 24 24 A D T 3 5S+ 0 0 50 1,-0.3 -1,-0.1 2,-0.1 39,-0.1 0.680 126.4 57.0 -61.1 -16.3 -15.7 48.1 50.3 25 25 A N T 3 5S- 0 0 80 -3,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.322 116.5-111.9 -99.0 10.0 -17.4 51.1 48.7 26 26 A Q T < 5 - 0 0 84 -3,-2.2 -3,-0.2 1,-0.2 -2,-0.1 0.871 37.7-166.3 66.1 39.8 -20.5 50.9 50.9 27 27 A Q E < -G 22 0C 17 -5,-1.0 -5,-1.9 -4,-0.1 2,-0.3 -0.414 21.9-129.5 -56.2 127.4 -23.1 49.9 48.2 28 28 A P E +G 21 0C 82 0, 0.0 2,-0.3 0, 0.0 -7,-0.2 -0.704 32.4 170.9 -91.8 135.9 -26.4 50.5 50.0 29 29 A F E -G 20 0C 3 -9,-2.1 -9,-1.5 -2,-0.3 2,-0.6 -0.960 31.4-126.1-137.0 154.8 -29.4 48.0 50.2 30 30 A T E -G 19 0C 29 -2,-0.3 92,-1.8 -11,-0.2 91,-1.7 -0.902 36.9-163.2-102.3 121.9 -32.7 47.8 52.1 31 31 A F E -Gi 18 122C 1 -13,-3.6 -13,-2.4 -2,-0.6 2,-0.6 -0.791 27.6-137.3-113.8 149.1 -32.9 44.6 54.1 32 32 A I E - i 0 123C 11 90,-1.3 92,-3.0 -2,-0.3 2,-1.2 -0.908 29.9-140.6 -92.3 122.4 -35.6 42.6 55.8 33 33 A L E - i 0 124C 6 -2,-0.6 2,-0.6 -17,-0.3 92,-0.2 -0.762 27.8-169.9 -91.5 95.7 -33.9 41.6 59.0 34 34 A D E > - i 0 125C 5 90,-1.5 92,-3.0 -2,-1.2 3,-0.8 -0.796 30.7-177.9-103.7 114.4 -35.1 38.1 59.3 35 35 A T T 3 S+ 0 0 1 -2,-0.6 158,-0.4 90,-0.2 93,-0.2 0.540 84.9 68.3 -79.3 -6.3 -34.6 35.9 62.5 36 36 A G T 3 S+ 0 0 0 91,-0.1 301,-1.7 156,-0.1 2,-0.3 0.487 100.7 44.3 -92.1 -3.3 -36.3 33.1 60.5 37 37 A S < - 0 0 0 -3,-0.8 90,-1.2 299,-0.2 89,-0.8 -0.859 63.9-144.9-135.2 170.4 -33.5 32.5 58.0 38 38 A A + 0 0 7 -2,-0.3 95,-0.3 93,-0.3 2,-0.3 -0.059 66.7 78.3-132.2 34.4 -29.7 32.3 58.0 39 39 A N - 0 0 3 93,-0.1 86,-2.3 2,-0.0 2,-0.5 -0.975 58.8-142.5-140.6 157.5 -28.4 33.8 54.8 40 40 A L E +J 124 0C 3 61,-0.3 63,-2.1 -2,-0.3 2,-0.3 -0.960 28.1 170.5-121.9 113.8 -27.8 37.3 53.5 41 41 A W E -Jk 123 103C 0 82,-1.7 82,-1.0 -2,-0.5 63,-0.2 -0.904 15.6-169.1-126.9 155.2 -28.5 38.0 49.8 42 42 A V E - k 0 104C 0 61,-2.2 63,-2.8 -2,-0.3 2,-0.3 -0.971 36.7 -99.5-135.6 150.3 -28.7 41.0 47.5 43 43 A P E - k 0 105C 0 0, 0.0 15,-2.2 0, 0.0 63,-0.2 -0.560 44.1-138.0 -72.3 131.1 -30.1 41.3 43.9 44 44 A S B > -n 58 0D 0 61,-2.7 3,-1.0 -2,-0.3 15,-0.2 -0.357 19.8-122.3 -86.5 164.8 -27.1 41.3 41.5 45 45 A V T 3 S+ 0 0 67 13,-1.4 -1,-0.1 1,-0.2 14,-0.1 0.359 118.6 65.0 -81.6 3.8 -26.5 43.4 38.4 46 46 A K T 3 S+ 0 0 144 12,-0.2 -1,-0.2 59,-0.2 2,-0.2 0.456 74.9 120.2 -97.8 -8.0 -26.4 39.9 36.9 47 47 A a < - 0 0 22 -3,-1.0 60,-0.2 58,-0.2 59,-0.1 -0.430 40.9-176.4 -64.9 125.3 -30.1 39.6 37.8 48 48 A T + 0 0 125 58,-1.8 -1,-0.2 -2,-0.2 59,-0.1 0.590 49.9 95.5 -98.8 -16.8 -32.1 38.9 34.6 49 49 A T S > S- 0 0 11 57,-0.9 3,-0.9 1,-0.1 4,-0.3 -0.383 80.4-116.5 -81.0 160.1 -35.6 38.9 36.1 50 50 A A G > S+ 0 0 65 1,-0.2 3,-1.6 2,-0.2 4,-0.3 0.736 104.3 72.6 -67.0 -30.9 -38.0 41.8 36.3 51 51 A G G > S+ 0 0 0 1,-0.3 3,-0.8 2,-0.1 -1,-0.2 0.835 95.8 55.9 -55.6 -29.6 -38.2 42.1 40.0 52 52 A a G X S+ 0 0 5 -3,-0.9 3,-2.0 1,-0.2 -1,-0.3 0.694 79.9 88.9 -76.7 -18.5 -34.7 43.5 40.0 53 53 A L G < S+ 0 0 151 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.765 100.4 31.9 -54.0 -25.4 -35.5 46.3 37.6 54 54 A T G < S+ 0 0 105 -3,-0.8 -1,-0.3 -4,-0.3 2,-0.2 0.217 103.7 95.1-118.0 14.9 -36.4 48.6 40.5 55 55 A K S < S- 0 0 18 -3,-2.0 2,-0.6 66,-0.1 66,-0.1 -0.599 83.2 -96.0-104.7 164.5 -34.1 47.3 43.2 56 56 A H - 0 0 98 -2,-0.2 2,-0.4 -26,-0.1 -26,-0.1 -0.704 46.9-148.2 -78.2 117.9 -30.6 48.3 44.4 57 57 A L - 0 0 67 -2,-0.6 2,-0.4 -15,-0.1 -13,-0.2 -0.712 6.2-133.4 -98.6 138.7 -28.1 46.1 42.6 58 58 A Y B -n 44 0D 0 -15,-2.2 -13,-1.4 -2,-0.4 2,-0.5 -0.715 16.8-166.8 -84.6 132.0 -24.8 44.9 43.9 59 59 A D > - 0 0 46 -2,-0.4 3,-2.0 -15,-0.2 4,-0.2 -0.888 7.3-167.5-122.4 97.5 -21.9 45.3 41.4 60 60 A S G > S+ 0 0 27 -2,-0.5 3,-1.2 1,-0.3 6,-0.3 0.735 82.7 71.6 -56.8 -22.3 -18.9 43.3 42.6 61 61 A S G 3 S+ 0 0 90 1,-0.2 -1,-0.3 -3,-0.1 3,-0.0 0.433 94.8 54.4 -74.7 1.7 -16.7 45.1 40.0 62 62 A K G < S+ 0 0 140 -3,-2.0 2,-0.5 1,-0.1 -1,-0.2 0.365 92.8 78.8-116.1 2.7 -16.9 48.3 42.0 63 63 A S X - 0 0 10 -3,-1.2 3,-1.3 -4,-0.2 -1,-0.1 -0.962 61.7-154.6-119.3 119.1 -15.6 46.9 45.4 64 64 A R T 3 S+ 0 0 220 -2,-0.5 -1,-0.1 1,-0.2 -4,-0.0 0.864 96.2 54.3 -51.9 -42.4 -11.9 46.3 46.1 65 65 A T T 3 S+ 0 0 53 25,-0.1 -1,-0.2 2,-0.1 -42,-0.0 0.594 77.2 125.2 -75.2 -14.0 -12.7 43.7 48.7 66 66 A Y < - 0 0 65 -3,-1.3 2,-0.3 -6,-0.3 23,-0.2 -0.080 38.4-169.6 -47.9 145.3 -14.9 41.5 46.5 67 67 A E E -L 88 0C 108 21,-2.3 21,-1.6 0, 0.0 -1,-0.1 -0.910 19.9-123.6-146.2 112.6 -13.9 37.8 46.3 68 68 A K E +L 87 0C 161 -2,-0.3 19,-0.2 19,-0.2 18,-0.0 -0.233 39.7 153.7 -60.0 135.6 -15.4 35.4 43.9 69 69 A D E - 0 0 59 17,-0.7 18,-0.2 2,-0.1 -1,-0.2 0.545 16.1-178.8-120.1 -69.0 -17.1 32.1 45.0 70 70 A G E + 0 0 33 16,-2.5 17,-0.1 1,-0.3 -2,-0.0 0.159 24.3 141.6 90.9 -21.3 -19.6 31.3 42.4 71 71 A T E - 0 0 82 14,-0.1 15,-2.6 1,-0.1 -1,-0.3 -0.348 55.6-112.9 -61.2 134.7 -21.2 28.1 43.7 72 72 A K E +L 85 0C 195 13,-0.2 2,-0.3 31,-0.0 13,-0.2 -0.413 38.9 178.3 -72.2 141.0 -25.0 28.1 43.0 73 73 A V E -L 84 0C 14 11,-1.8 11,-1.9 -2,-0.1 2,-0.3 -0.971 15.1-155.3-141.9 153.1 -27.4 28.3 45.8 74 74 A E E -L 83 0C 75 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.968 6.7-152.5-129.0 147.1 -31.2 28.4 46.2 75 75 A M E -L 82 0C 1 7,-2.8 7,-1.8 -2,-0.3 2,-0.5 -0.986 6.8-166.5-122.5 125.3 -33.3 29.9 49.0 76 76 A N E +L 81 0C 29 -2,-0.5 262,-1.4 5,-0.2 5,-0.2 -0.956 12.0 175.4-114.7 121.5 -36.8 28.7 49.8 77 77 A Y B -O 337 0E 12 3,-4.0 260,-0.2 -2,-0.5 3,-0.2 -0.691 47.0-107.0-113.0 169.5 -39.0 30.7 52.1 78 78 A V S S+ 0 0 11 258,-1.5 259,-0.1 256,-0.4 -1,-0.1 0.885 124.1 39.0 -61.0 -35.4 -42.6 30.2 53.2 79 79 A S S S- 0 0 7 255,-1.5 2,-0.3 257,-0.2 -1,-0.2 0.524 128.0 -39.0 -93.9 -10.1 -43.4 33.2 50.9 80 80 A G - 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