==== 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 25-JUN-99 1QS8 . COMPND 2 MOLECULE: PLASMEPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM VIVAX; . AUTHOR N.KHAZANOVICH BERNSTEIN,M.M.CHERNEY,C.A.YOWELL,J.B.DAME,M.N. . 665 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27724.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 503 75.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 39 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 222 33.4 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 11 1.7 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 . 5 0.8 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 . 91 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 4 0 0 2 0 1 1 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 5 3 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 . 7 9 8 9 4 2 2 2 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 . 2 0 2 0 2 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 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 0 145 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-173.9 60.0 28.7 45.3 2 2 A E + 0 0 88 2,-0.1 170,-0.0 169,-0.1 0, 0.0 0.652 360.0 116.8 -78.7 -15.0 59.3 25.6 43.2 3 3 A N - 0 0 18 1,-0.1 2,-0.8 146,-0.1 168,-0.2 -0.258 67.2-129.4 -56.9 136.3 58.8 27.7 40.0 4 4 A D E -A 170 0A 0 166,-2.5 166,-2.9 90,-0.1 2,-0.4 -0.809 26.0-161.4 -94.4 111.8 61.3 26.9 37.4 5 5 A V E -A 169 0A 59 -2,-0.8 2,-0.4 164,-0.2 164,-0.2 -0.768 11.0-172.4 -98.2 138.9 62.9 30.1 36.1 6 6 A I E -A 168 0A 8 162,-2.4 162,-3.4 -2,-0.4 2,-0.1 -0.986 22.7-130.5-130.1 119.4 64.8 30.4 32.8 7 7 A E E -A 167 0A 92 -2,-0.4 2,-0.7 160,-0.2 12,-0.5 -0.440 11.1-145.6 -72.6 141.1 66.6 33.6 32.0 8 8 A L E -A 166 0A 0 158,-3.6 158,-1.8 149,-0.2 2,-0.3 -0.914 15.4-151.1-110.0 108.1 66.1 35.3 28.6 9 9 A D E -F 17 0B 54 8,-2.0 8,-1.6 -2,-0.7 2,-0.3 -0.616 10.7-131.5 -82.8 134.6 69.3 37.0 27.4 10 10 A D E -F 16 0B 47 -2,-0.3 2,-0.5 6,-0.2 6,-0.2 -0.624 15.7-164.9 -87.9 141.9 69.0 40.0 25.1 11 11 A V E >> S-F 15 0B 41 4,-2.6 3,-1.5 -2,-0.3 4,-1.3 -0.958 75.5 -28.7-128.9 111.4 70.9 40.4 21.9 12 12 A A T 34 S- 0 0 70 -2,-0.5 -1,-0.1 1,-0.3 4,-0.1 0.820 103.5 -85.6 51.2 34.3 71.2 43.8 20.2 13 13 A N T 34 S+ 0 0 67 2,-0.2 -1,-0.3 1,-0.2 3,-0.1 0.811 120.5 88.0 33.9 49.4 67.8 44.5 21.9 14 14 A I T <4 S+ 0 0 107 -3,-1.5 2,-0.3 1,-0.5 -1,-0.2 0.438 92.4 17.8-137.6 -27.4 66.0 42.9 18.9 15 15 A M E < -F 11 0B 26 -4,-1.3 -4,-2.6 288,-0.0 -1,-0.5 -0.958 59.1-157.8-146.6 162.3 65.8 39.2 20.0 16 16 A F E -F 10 0B 7 -2,-0.3 2,-0.3 -6,-0.2 17,-0.3 -0.988 8.1-176.1-143.1 149.2 66.2 37.1 23.1 17 17 A Y E -F 9 0B 37 -8,-1.6 -8,-2.0 -2,-0.3 2,-0.3 -0.847 10.0-148.3-137.4 171.6 67.1 33.4 23.7 18 18 A G E -G 31 0C 0 13,-2.2 13,-3.4 -2,-0.3 2,-0.4 -0.872 24.0-100.9-137.7 170.3 67.3 31.1 26.7 19 19 A E E +G 30 0C 103 -12,-0.5 75,-0.4 -2,-0.3 2,-0.3 -0.781 38.1 168.6-101.0 142.5 69.4 28.1 27.7 20 20 A G E -G 29 0C 4 9,-2.2 9,-2.1 -2,-0.4 2,-0.4 -0.971 18.9-142.1-144.1 156.3 68.2 24.5 27.5 21 21 A E E -GH 28 92C 30 71,-2.5 71,-3.3 -2,-0.3 2,-0.4 -0.947 9.1-169.4-127.4 146.1 69.9 21.1 27.8 22 22 A V E > +GH 27 91C 3 5,-1.9 5,-1.9 -2,-0.4 69,-0.2 -0.992 52.6 27.3-132.2 139.4 69.4 17.8 26.0 23 23 A G T > 5S- 0 0 0 67,-3.0 3,-1.4 -2,-0.4 40,-0.1 0.067 86.9 -87.8 93.8 153.4 70.9 14.4 27.0 24 24 A D T 3 5S+ 0 0 58 1,-0.3 -1,-0.1 2,-0.1 39,-0.1 0.715 128.5 59.0 -70.0 -18.8 72.1 13.0 30.3 25 25 A N T 3 5S- 0 0 62 37,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.471 113.8-124.7 -86.0 -3.0 75.5 14.5 29.7 26 26 A H T < 5 - 0 0 72 -3,-1.4 2,-0.4 1,-0.2 -3,-0.2 0.948 28.8-163.9 59.8 61.6 73.7 17.9 29.6 27 27 A Q E < -G 22 0C 27 -5,-1.9 -5,-1.9 32,-0.1 2,-0.2 -0.597 19.1-131.3 -74.6 128.6 74.6 19.4 26.2 28 28 A K E +G 21 0C 114 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.555 27.2 178.9 -87.8 148.7 73.8 23.1 26.3 29 29 A F E -G 20 0C 3 -9,-2.1 -9,-2.2 -2,-0.2 2,-0.6 -0.992 30.4-127.4-146.1 148.4 71.9 25.0 23.6 30 30 A M E -G 19 0C 42 -2,-0.3 91,-3.2 -11,-0.2 92,-1.6 -0.885 42.7-171.7 -95.7 122.0 70.6 28.6 23.1 31 31 A L E -Gi 18 122C 5 -13,-3.4 -13,-2.2 -2,-0.6 2,-0.6 -0.883 30.3-128.2-123.7 151.2 66.9 28.3 22.3 32 32 A I E - i 0 123C 3 90,-1.8 92,-2.8 -2,-0.3 2,-1.2 -0.820 24.7-141.9 -88.9 125.3 64.1 30.4 21.1 33 33 A F E - i 0 124C 0 -2,-0.6 2,-0.7 -17,-0.3 92,-0.2 -0.805 28.6-170.6 -93.0 99.3 61.2 29.9 23.5 34 34 A D E > - i 0 125C 0 90,-2.0 92,-2.4 -2,-1.2 3,-1.4 -0.818 29.8-178.4-100.6 102.3 58.4 30.0 21.0 35 35 A T T 3 S+ 0 0 0 -2,-0.7 158,-0.4 1,-0.3 -1,-0.1 0.641 84.7 70.1 -70.6 -10.9 54.7 30.1 22.0 36 36 A G T 3 S+ 0 0 0 156,-0.1 625,-2.0 91,-0.1 2,-0.3 0.304 101.5 40.4 -89.4 8.3 54.0 30.0 18.3 37 37 A S < - 0 0 1 -3,-1.4 90,-2.8 623,-0.2 89,-1.0 -0.943 61.1-147.1-147.8 168.5 55.0 26.4 17.8 38 38 A A + 0 0 5 93,-0.6 2,-0.3 -2,-0.3 94,-0.2 0.112 66.4 82.3-129.6 22.5 54.8 23.0 19.6 39 39 A N - 0 0 5 92,-0.1 86,-1.2 93,-0.1 2,-0.4 -0.941 60.6-140.3-127.9 151.9 58.0 21.1 18.8 40 40 A L E +J 124 0C 5 -2,-0.3 63,-2.4 61,-0.3 2,-0.3 -0.907 27.6 166.5-109.3 137.6 61.5 21.1 20.2 41 41 A W E -Jk 123 103C 0 82,-2.1 82,-1.6 -2,-0.4 63,-0.2 -0.992 17.1-174.4-151.9 147.3 64.6 20.9 18.1 42 42 A V E - k 0 104C 0 61,-1.6 63,-2.0 -2,-0.3 80,-0.2 -0.968 44.6 -91.7-135.7 145.8 68.3 21.4 18.3 43 43 A P E - k 0 105C 0 0, 0.0 15,-1.7 0, 0.0 2,-0.2 -0.402 48.3-126.2 -62.1 133.8 70.8 21.1 15.4 44 44 A S B > -o 58 0D 0 61,-3.2 3,-3.0 13,-0.2 15,-0.2 -0.534 11.4-123.4 -86.8 149.2 72.2 17.6 15.2 45 45 A K T 3 S+ 0 0 131 13,-2.6 14,-0.1 1,-0.3 -1,-0.1 0.813 116.7 59.7 -53.3 -30.5 75.8 16.5 15.1 46 46 A K T 3 S+ 0 0 117 12,-0.3 2,-0.5 59,-0.0 -1,-0.3 0.350 79.1 118.7 -82.6 5.9 74.8 14.9 11.8 47 47 A a < - 0 0 10 -3,-3.0 60,-0.1 58,-0.2 59,-0.1 -0.631 39.4-177.6 -78.8 122.7 73.9 18.3 10.4 48 48 A N + 0 0 156 58,-0.9 -1,-0.1 -2,-0.5 59,-0.1 0.438 40.7 124.7 -97.7 -1.4 75.9 19.3 7.3 49 49 A S >> - 0 0 9 57,-0.4 3,-0.9 1,-0.1 4,-0.7 -0.331 68.4-128.9 -60.3 137.9 74.3 22.7 6.8 50 50 A S G >4 S+ 0 0 78 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.880 110.9 60.7 -55.4 -37.7 76.8 25.5 6.8 51 51 A G G >4 S+ 0 0 0 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.862 98.0 57.9 -57.5 -36.2 74.7 27.2 9.4 52 52 A a G X4 S+ 0 0 3 -3,-0.9 3,-1.6 1,-0.3 -1,-0.3 0.722 88.4 75.6 -67.5 -20.6 75.3 24.2 11.7 53 53 A S G << S+ 0 0 99 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.650 102.8 38.7 -67.8 -13.3 79.0 24.8 11.5 54 54 A I G < S+ 0 0 108 -3,-1.4 2,-0.3 -4,-0.3 -1,-0.3 0.124 105.7 86.7-121.1 19.3 78.7 27.7 13.9 55 55 A K S < S- 0 0 23 -3,-1.6 2,-0.5 66,-0.0 66,-0.1 -0.848 85.8-101.3-121.3 155.7 76.0 26.2 16.2 56 56 A N - 0 0 86 -2,-0.3 2,-0.2 -26,-0.1 -26,-0.1 -0.633 47.8-156.0 -73.3 119.2 76.1 24.0 19.2 57 57 A L - 0 0 50 -2,-0.5 2,-0.5 -15,-0.1 -13,-0.2 -0.592 11.3-119.4-100.1 162.1 75.3 20.5 17.9 58 58 A Y B -o 44 0D 0 -15,-1.7 -13,-2.6 -2,-0.2 2,-0.7 -0.887 16.5-162.1-105.5 125.6 73.8 17.5 19.7 59 59 A D > - 0 0 35 -2,-0.5 3,-1.1 -15,-0.2 -32,-0.1 -0.891 2.8-170.5-107.6 103.0 75.7 14.2 19.8 60 60 A S G > S+ 0 0 13 -2,-0.7 3,-0.7 1,-0.2 6,-0.2 0.609 82.2 66.0 -69.0 -11.7 73.3 11.4 20.7 61 61 A S G 3 S+ 0 0 91 1,-0.2 -1,-0.2 -3,-0.0 -2,-0.0 0.742 92.6 61.1 -81.6 -22.6 76.2 9.0 21.2 62 62 A K G < S+ 0 0 127 -3,-1.1 2,-0.4 1,-0.1 -1,-0.2 0.197 94.6 75.7 -88.6 17.5 77.4 10.9 24.2 63 63 A S X - 0 0 7 -3,-0.7 3,-1.0 -39,-0.1 -1,-0.1 -0.973 57.0-165.5-133.9 119.9 74.1 10.3 26.1 64 64 A K T 3 S+ 0 0 181 -2,-0.4 -1,-0.1 1,-0.2 -4,-0.0 0.678 93.2 59.3 -74.2 -17.7 73.1 7.0 27.7 65 65 A S T 3 S+ 0 0 40 2,-0.1 -1,-0.2 25,-0.0 2,-0.2 0.483 77.5 124.1 -88.8 -4.5 69.5 8.2 28.0 66 66 A Y < - 0 0 52 -3,-1.0 2,-0.6 -6,-0.2 23,-0.2 -0.373 44.8-162.5 -61.9 126.1 69.2 8.7 24.3 67 67 A E E -L 88 0C 101 21,-3.5 21,-1.2 -2,-0.2 2,-0.1 -0.948 15.8-135.7-114.2 112.4 66.3 6.7 22.7 68 68 A K E +L 87 0C 166 -2,-0.6 19,-0.2 19,-0.2 18,-0.0 -0.375 36.7 154.9 -69.0 144.9 66.6 6.3 18.9 69 69 A D E - 0 0 66 17,-0.7 18,-0.2 -2,-0.1 -1,-0.2 0.454 19.6-169.0-128.9 -74.5 63.5 6.9 16.8 70 70 A G E + 0 0 18 16,-2.4 17,-0.1 1,-0.3 -2,-0.0 0.136 29.5 146.7 100.5 -21.3 64.6 7.9 13.3 71 71 A T E - 0 0 21 14,-0.1 15,-2.6 1,-0.1 -1,-0.3 -0.258 48.6-123.7 -52.9 128.7 61.2 9.0 11.9 72 72 A K E +L 85 0C 115 13,-0.2 391,-0.6 390,-0.1 2,-0.3 -0.494 38.1 166.7 -79.1 146.5 61.7 11.8 9.5 73 73 A V E -L 84 0C 3 11,-2.1 11,-1.6 390,-0.2 2,-0.3 -0.983 22.9-153.8-160.6 147.0 59.9 15.1 10.0 74 74 A D E -L 83 0C 30 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.917 7.3-154.6-122.2 149.0 59.9 18.7 8.8 75 75 A I E -L 82 0C 5 7,-2.2 7,-1.9 -2,-0.3 2,-0.6 -0.979 10.1-156.0-126.4 117.9 58.8 21.8 10.7 76 76 A T E +L 81 0C 57 -2,-0.5 586,-2.7 586,-0.3 2,-0.3 -0.829 14.2 178.9 -98.7 123.0 57.6 24.8 8.7 77 77 A Y E > -LM 80 661C 4 3,-3.1 3,-1.6 -2,-0.6 584,-0.3 -0.746 45.7-105.1-113.3 165.2 57.8 28.3 10.2 78 78 A G T 3 S+ 0 0 39 582,-2.4 582,-0.2 581,-0.5 3,-0.1 0.867 125.0 48.7 -57.0 -32.6 56.9 31.6 8.7 79 79 A S T 3 S- 0 0 31 580,-1.8 -1,-0.3 1,-0.3 2,-0.2 0.498 128.2 -64.9 -85.8 -4.5 60.6 32.2 8.4 80 80 A G E < -L 77 0C 10 -3,-1.6 -3,-3.1 579,-0.2 2,-0.3 -0.815 51.8 -75.8 144.8 175.4 61.4 28.9 6.8 81 81 A T E -L 76 0C 25 29,-0.4 29,-0.3 -5,-0.3 2,-0.3 -0.846 27.5-164.9-113.4 143.8 61.5 25.1 7.2 82 82 A V E -L 75 0C 1 -7,-1.9 -7,-2.2 -2,-0.3 2,-0.3 -0.920 10.6-154.9-123.0 151.5 64.0 22.8 9.0 83 83 A K E +LN 74 107C 95 24,-2.2 23,-2.2 -2,-0.3 24,-1.7 -0.910 31.9 106.9-129.0 156.1 64.4 19.0 8.6 84 84 A G E -LN 73 105C 4 -11,-1.6 -11,-2.1 -2,-0.3 2,-0.3 -0.923 54.0 -80.6 174.8-149.3 65.6 16.1 10.6 85 85 A F E -LN 72 104C 23 19,-1.7 19,-2.7 -2,-0.3 -13,-0.2 -0.981 39.8 -96.1-146.0 155.7 64.3 13.1 12.5 86 86 A F E + N 0 103C 8 -15,-2.6 -16,-2.4 -2,-0.3 -17,-0.7 -0.387 41.7 161.9 -74.9 152.8 62.8 12.4 15.9 87 87 A S E -LN 68 102C 0 15,-2.4 15,-2.7 -18,-0.2 2,-0.3 -0.851 26.4-137.0-151.6 176.9 64.8 11.2 18.9 88 88 A K E +LN 67 101C 80 -21,-1.2 -21,-3.5 -2,-0.3 2,-0.3 -0.928 35.5 138.7-150.6 121.3 64.1 11.1 22.6 89 89 A D E - 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