==== 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 16-MAY-02 1LS5 . COMPND 2 MOLECULE: PLASMEPSIN IV; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR O.A.ASOJO,S.V.GULNIK,E.AFONINA,B.YU,J.A.ELLMAN,T.S.HAQUE,A.M . 666 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26642.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 463 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 38 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 184 27.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.8 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 . 7 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 106 15.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 37 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.1 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 5 0 0 2 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 6 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 . 11 7 10 5 4 1 2 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 . 3 3 1 1 1 1 1 1 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 0 126 0, 0.0 171,-0.2 0, 0.0 173,-0.0 0.000 360.0 360.0 360.0 162.6 -24.6 12.0 60.3 2 2 A E + 0 0 108 1,-0.1 148,-0.5 169,-0.1 2,-0.2 -0.221 360.0 114.5 -52.4 125.1 -22.8 14.7 62.4 3 3 A N - 0 0 24 168,-0.1 2,-0.2 146,-0.1 168,-0.1 -0.633 61.9-100.8-159.4-143.5 -22.6 18.0 60.5 4 4 A D E -A 170 0A 15 166,-0.7 166,-2.4 -2,-0.2 2,-0.5 -0.728 21.5-156.9-168.2 109.6 -24.1 21.4 61.0 5 5 A S E -A 169 0A 61 164,-0.3 2,-0.9 -2,-0.2 164,-0.3 -0.813 12.0-145.7 -93.5 125.1 -27.0 22.8 59.1 6 6 A I E -A 168 0A 10 162,-3.9 162,-0.9 -2,-0.5 2,-0.2 -0.825 19.3-131.5 -96.9 107.1 -27.2 26.6 58.9 7 7 A E E -A 167 0A 74 -2,-0.9 2,-0.6 160,-0.2 160,-0.3 -0.360 18.1-150.8 -57.5 118.7 -30.8 27.6 59.1 8 8 A L - 0 0 4 158,-2.5 2,-1.3 149,-0.3 10,-0.2 -0.866 8.3-139.6 -98.6 120.4 -31.5 30.1 56.3 9 9 A D E -F 17 0B 68 8,-3.8 8,-0.9 -2,-0.6 156,-0.1 -0.641 22.9-136.1 -90.0 90.5 -34.3 32.5 57.1 10 10 A D E -F 16 0B 34 -2,-1.3 2,-0.3 6,-0.2 6,-0.2 0.229 15.5-162.8 -35.4 150.7 -36.4 33.0 53.9 11 11 A V S > S- 0 0 14 4,-1.2 3,-2.6 151,-0.0 151,-0.1 -0.888 74.4 -34.7-147.2 107.9 -37.6 36.4 52.7 12 12 A A T 3 S- 0 0 28 149,-0.3 150,-0.1 -2,-0.3 4,-0.1 0.718 102.9 -84.7 50.2 19.3 -40.5 36.5 50.2 13 13 A N T 3 S+ 0 0 5 148,-0.4 -1,-0.3 2,-0.3 3,-0.1 0.596 118.1 97.3 59.8 14.2 -38.8 33.3 48.9 14 14 A L S < S+ 0 0 20 -3,-2.6 2,-0.2 1,-0.4 204,-0.2 -0.043 91.8 7.4-122.4 34.2 -36.4 35.4 46.8 15 15 A M - 0 0 33 202,-0.1 -4,-1.2 -4,-0.1 2,-0.4 -0.569 65.6-149.3 158.2 141.1 -33.4 35.4 49.1 16 16 A F E -F 10 0B 10 199,-0.2 2,-0.3 -6,-0.2 17,-0.3 -0.990 9.5-142.3-133.7 138.9 -32.5 33.7 52.4 17 17 A Y E -F 9 0B 21 -8,-0.9 -8,-3.8 -2,-0.4 15,-0.2 -0.781 12.5-171.3-106.6 145.2 -30.3 34.7 55.3 18 18 A G - 0 0 0 13,-2.7 13,-0.5 -2,-0.3 2,-0.4 -0.472 29.6-107.0-115.6-172.3 -28.0 32.8 57.6 19 19 A E + 0 0 64 11,-0.2 75,-0.4 -2,-0.2 11,-0.2 -0.734 40.2 172.8-126.9 86.3 -26.1 33.6 60.8 20 20 A G E -G 29 0C 1 9,-2.5 9,-2.5 -2,-0.4 2,-0.3 -0.360 12.3-158.3 -86.0 168.9 -22.3 34.1 60.3 21 21 A Q E -GH 28 92C 46 71,-1.5 71,-3.8 7,-0.2 2,-0.4 -0.987 4.5-167.0-150.8 137.6 -19.8 35.3 62.9 22 22 A I E > +GH 27 91C 0 5,-2.6 5,-1.1 -2,-0.3 69,-0.2 -0.984 46.0 3.1-133.2 140.0 -16.4 36.8 62.7 23 23 A G T > 5S- 0 0 4 67,-1.7 3,-0.7 -2,-0.4 40,-0.1 -0.122 91.0 -63.5 86.3 176.8 -13.6 37.5 65.1 24 24 A T T 3 5S+ 0 0 62 1,-0.2 39,-0.1 2,-0.1 -1,-0.1 0.954 132.5 54.2 -67.6 -52.3 -13.1 36.7 68.8 25 25 A N T 3 5S- 0 0 87 37,-0.5 -1,-0.2 1,-0.1 -2,-0.1 0.460 114.1-125.3 -64.8 10.2 -15.9 38.8 70.2 26 26 A K T < 5 - 0 0 114 -3,-0.7 -3,-0.2 1,-0.2 -2,-0.1 0.821 25.9-149.7 50.2 39.3 -17.8 36.7 67.6 27 27 A Q E < -G 22 0C 14 -5,-1.1 -5,-2.6 -6,-0.2 -1,-0.2 -0.114 17.9-125.6 -42.2 116.4 -19.2 39.7 65.8 28 28 A P E -G 21 0C 71 0, 0.0 2,-0.3 0, 0.0 -7,-0.2 -0.267 29.8-173.9 -67.6 151.2 -22.6 38.5 64.4 29 29 A F E -G 20 0C 2 -9,-2.5 -9,-2.5 13,-0.0 2,-1.1 -0.950 27.2-138.4-155.0 129.8 -23.5 38.7 60.8 30 30 A M - 0 0 54 -2,-0.3 91,-3.6 -11,-0.2 92,-1.1 -0.752 41.5-178.0 -86.5 101.0 -26.5 38.1 58.6 31 31 A F E -i 122 0C 0 -2,-1.1 -13,-2.7 -13,-0.5 2,-0.5 -0.470 31.5-134.5 -98.8 169.8 -25.0 36.4 55.5 32 32 A I E -i 123 0C 9 90,-0.7 92,-1.9 -15,-0.2 2,-1.7 -0.975 19.6-143.1-122.2 108.4 -26.2 35.1 52.3 33 33 A F E -i 124 0C 6 -2,-0.5 2,-0.3 -17,-0.3 92,-0.2 -0.597 34.5-178.2 -76.0 90.2 -24.7 31.7 51.6 34 34 A D - 0 0 0 -2,-1.7 93,-0.3 90,-1.6 92,-0.3 -0.725 32.1-170.7 -98.6 139.4 -24.3 32.2 47.9 35 35 A T S S+ 0 0 0 -2,-0.3 158,-0.5 90,-0.2 93,-0.2 0.394 81.8 74.3-105.7 -1.5 -23.0 29.8 45.3 36 36 A G S S+ 0 0 0 156,-0.1 626,-1.1 91,-0.1 2,-0.3 0.584 106.0 35.4 -84.8 -10.2 -22.8 32.2 42.4 37 37 A S - 0 0 2 624,-0.2 89,-2.2 87,-0.1 90,-1.5 -0.897 64.5-151.1-136.4 165.0 -19.8 33.8 44.1 38 38 A A + 0 0 9 87,-0.3 2,-0.3 93,-0.3 98,-0.2 -0.314 62.9 92.4-135.5 49.6 -16.8 32.5 46.1 39 39 A N - 0 0 6 93,-0.1 86,-0.8 99,-0.0 2,-0.4 -0.998 57.9-142.9-145.5 145.0 -15.9 35.4 48.4 40 40 A L E +J 124 0C 1 -2,-0.3 63,-2.5 61,-0.3 2,-0.3 -0.914 28.6 164.7-109.3 131.6 -16.8 36.4 51.9 41 41 A W E -Jk 123 103C 0 82,-2.4 82,-0.7 -2,-0.4 63,-0.2 -0.984 15.8-172.1-144.7 157.1 -17.2 40.1 52.7 42 42 A V E - k 0 104C 0 61,-2.0 63,-2.4 -2,-0.3 2,-0.2 -0.988 37.4 -97.8-146.5 146.4 -18.6 42.2 55.5 43 43 A P E - k 0 105C 0 0, 0.0 15,-2.6 0, 0.0 63,-0.2 -0.512 42.8-132.9 -69.6 132.5 -19.2 46.0 55.8 44 44 A S B > -n 58 0D 0 61,-3.0 3,-3.6 13,-0.2 15,-0.2 -0.499 19.5-116.1 -85.7 154.9 -16.4 47.6 57.7 45 45 A V T 3 S+ 0 0 69 13,-1.7 -1,-0.1 1,-0.3 14,-0.1 0.687 122.1 62.1 -58.5 -15.4 -16.8 50.2 60.5 46 46 A N T 3 + 0 0 89 12,-0.2 2,-1.2 59,-0.2 -1,-0.3 0.444 70.0 118.0 -90.1 -2.1 -15.0 52.2 57.9 47 47 A a < + 0 0 10 -3,-3.6 60,-0.1 58,-0.2 59,-0.1 -0.560 37.3 177.6 -70.8 100.5 -17.8 51.8 55.4 48 48 A D + 0 0 141 -2,-1.2 2,-0.3 58,-0.6 -1,-0.2 0.138 43.3 117.6 -88.7 17.4 -18.8 55.5 55.1 49 49 A S S >> S- 0 0 3 57,-0.3 3,-1.6 1,-0.1 4,-0.5 -0.706 71.7-128.6 -88.1 135.9 -21.4 54.4 52.5 50 50 A I H >> S+ 0 0 48 -2,-0.3 3,-2.3 1,-0.3 4,-0.5 0.902 104.5 63.6 -51.5 -51.0 -25.0 55.1 53.4 51 51 A G H 34 S+ 0 0 1 1,-0.3 -1,-0.3 2,-0.2 -3,-0.0 0.391 101.5 58.2 -58.3 9.6 -26.3 51.6 52.8 52 52 A a H X4 S+ 0 0 0 -3,-1.6 3,-1.7 -5,-0.1 -1,-0.3 0.634 81.6 78.3-110.1 -25.8 -24.0 50.6 55.6 53 53 A S H << S+ 0 0 83 -3,-2.3 -2,-0.2 -4,-0.5 -3,-0.1 0.730 91.9 57.6 -57.3 -23.1 -25.5 52.9 58.4 54 54 A T T 3< S+ 0 0 85 -4,-0.5 2,-0.3 2,-0.1 -1,-0.3 0.062 103.5 57.6 -98.9 24.5 -28.3 50.3 58.8 55 55 A K S < S- 0 0 29 -3,-1.7 2,-0.7 66,-0.0 65,-0.1 -0.925 89.6 -76.0-150.4 175.0 -26.3 47.2 59.6 56 56 A H - 0 0 99 -2,-0.3 2,-0.5 -26,-0.0 -26,-0.1 -0.587 46.9-161.3 -71.1 110.5 -23.7 45.3 61.6 57 57 A L - 0 0 49 -2,-0.7 -13,-0.2 -15,-0.1 -12,-0.1 -0.843 20.8-114.3-100.4 131.5 -20.3 46.6 60.6 58 58 A Y B -n 44 0D 0 -15,-2.6 -13,-1.7 -2,-0.5 2,-0.6 -0.342 23.6-155.1 -62.2 137.4 -17.3 44.4 61.3 59 59 A D > - 0 0 53 1,-0.2 3,-1.8 -15,-0.2 4,-0.2 -0.826 12.6-177.2-121.2 93.4 -14.8 45.9 63.9 60 60 A A G > S+ 0 0 11 -2,-0.6 3,-3.9 1,-0.3 6,-0.2 0.946 82.0 61.9 -49.6 -59.6 -11.2 44.6 63.5 61 61 A S G 3 S+ 0 0 108 1,-0.3 -1,-0.3 3,-0.1 -2,-0.0 0.542 100.4 57.7 -48.3 -7.6 -9.9 46.5 66.5 62 62 A A G < S+ 0 0 37 -3,-1.8 -37,-0.5 2,-0.0 2,-0.4 0.421 96.4 73.8-104.7 -0.3 -12.3 44.4 68.6 63 63 A S < - 0 0 12 -3,-3.9 3,-0.4 -4,-0.2 -40,-0.1 -0.931 58.2-162.3-117.3 138.7 -10.9 41.1 67.5 64 64 A K S S+ 0 0 188 -2,-0.4 -1,-0.1 1,-0.2 -3,-0.1 0.517 93.3 59.4 -93.1 -9.2 -7.6 39.6 68.7 65 65 A S S S+ 0 0 27 -5,-0.1 2,-0.7 25,-0.1 -1,-0.2 0.210 76.3 122.3-101.7 11.2 -7.6 37.1 65.8 66 66 A Y - 0 0 62 -3,-0.4 2,-0.3 -6,-0.2 23,-0.2 -0.672 44.2-166.6 -79.9 110.6 -7.7 39.9 63.2 67 67 A E E -L 88 0C 108 21,-3.0 21,-2.1 -2,-0.7 2,-0.3 -0.770 18.7-122.2 -97.3 145.3 -4.7 39.7 60.9 68 68 A K E +L 87 0C 159 -2,-0.3 19,-0.2 19,-0.2 18,-0.0 -0.629 47.5 138.1 -94.8 146.5 -3.9 42.6 58.6 69 69 A D E - 0 0 72 17,-0.6 18,-0.2 -2,-0.3 -1,-0.1 0.251 22.6-172.3-139.5 -83.6 -3.6 42.7 54.8 70 70 A G E + 0 0 32 16,-2.5 17,-0.1 1,-0.3 2,-0.0 0.319 26.8 149.3 98.2 -10.3 -5.2 45.8 53.3 71 71 A T E - 0 0 81 14,-0.1 15,-3.3 1,-0.1 -1,-0.3 -0.377 48.0-123.3 -56.3 131.2 -4.9 44.8 49.6 72 72 A K E +L 85 0C 176 13,-0.2 2,-0.3 -3,-0.1 13,-0.2 -0.523 36.7 172.4 -84.0 150.4 -7.9 46.5 47.9 73 73 A V E -L 84 0C 20 11,-1.3 11,-1.4 -2,-0.2 2,-0.3 -0.945 21.0-148.5-148.7 169.4 -10.4 44.5 45.9 74 74 A E E -L 83 0C 91 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.906 5.0-160.7-135.2 161.3 -13.8 44.7 44.1 75 75 A I E -L 82 0C 7 7,-1.5 7,-1.4 -2,-0.3 2,-0.6 -0.851 6.5-156.5-150.6 111.0 -16.6 42.2 43.5 76 76 A S E +L 81 0C 26 587,-0.7 587,-2.6 -2,-0.3 5,-0.2 -0.797 20.4 165.6 -95.5 117.0 -19.2 42.5 40.8 77 77 A Y B -O 662 0E 7 3,-3.0 3,-0.3 -2,-0.6 585,-0.2 -0.395 51.7 -99.6-108.6-171.6 -22.5 40.7 41.3 78 78 A G S S+ 0 0 28 582,-1.9 363,-0.2 583,-1.1 583,-0.2 0.849 122.2 53.6 -82.5 -34.2 -25.7 41.2 39.4 79 79 A S S S- 0 0 11 581,-0.5 35,-0.4 582,-0.2 2,-0.3 0.394 125.7 -76.2 -80.3 4.6 -27.2 43.4 42.1 80 80 A G - 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