==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 19-FEB-11 3QS1 . COMPND 2 MOLECULE: PLASMEPSIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR P.BHAUMIK,A.GUSTCHINA,A.WLODAWER . 1306 4 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 53762.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 934 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 80 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 420 32.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 15 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 5 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 . 175 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 108 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.2 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 3 0 7 1 4 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 . 4 0 8 8 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 . 9 12 6 20 12 9 4 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 0 4 3 6 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 0 A A 0 0 102 0, 0.0 170,-0.2 0, 0.0 169,-0.1 0.000 360.0 360.0 360.0 -87.1 20.8 18.7 -1.8 2 1 A G - 0 0 17 168,-0.6 2,-0.3 1,-0.1 168,-0.2 0.702 360.0-132.3 65.9 138.1 21.5 14.9 -2.5 3 2 A D E -A 169 0A 58 166,-1.8 166,-3.5 168,-0.1 2,-0.5 -0.991 28.5-151.9-119.4 139.5 22.2 12.6 -5.6 4 3 A S E -A 168 0A 32 -2,-0.3 2,-0.5 164,-0.3 164,-0.2 -0.916 21.2-159.0-132.0 116.0 20.4 9.4 -5.9 5 4 A V E -A 167 0A 12 162,-1.4 162,-2.6 -2,-0.5 2,-0.4 -0.762 32.5-134.3 -76.4 121.3 20.8 5.9 -7.5 6 5 A T E -A 166 0A 65 -2,-0.5 2,-0.5 160,-0.2 12,-0.5 -0.665 21.3-143.5 -81.0 133.3 17.4 4.5 -7.9 7 6 A L E -A 165 0A 2 158,-3.2 158,-2.7 -2,-0.4 2,-0.3 -0.879 3.1-145.0-105.5 128.6 17.3 0.9 -6.6 8 7 A N E -F 16 0B 35 8,-3.0 8,-2.8 -2,-0.5 2,-0.5 -0.648 16.7-143.3 -89.2 147.0 15.3 -2.0 -8.1 9 8 A D E -F 15 0B 6 152,-0.3 2,-0.7 -2,-0.3 6,-0.2 -0.921 9.0-161.1-124.8 120.4 13.9 -4.6 -5.8 10 9 A V E >> S-F 14 0B 44 4,-3.1 3,-2.1 -2,-0.5 4,-1.1 -0.866 76.3 -31.0-106.0 114.8 13.5 -8.3 -6.4 11 10 A A T 34 S- 0 0 70 -2,-0.7 -1,-0.2 1,-0.3 150,-0.1 0.859 102.2 -79.2 54.2 38.4 11.0 -10.2 -4.2 12 11 A N T 34 S+ 0 0 14 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.534 122.8 100.2 49.5 6.5 11.7 -7.8 -1.3 13 12 A V T <4 S+ 0 0 42 -3,-2.1 2,-0.3 1,-0.3 -2,-0.2 0.638 85.0 6.5-107.8 -20.8 14.8 -10.0 -1.0 14 13 A M E < -F 10 0B 17 -4,-1.1 -4,-3.1 203,-0.1 2,-0.4 -0.957 60.5-148.1-154.8 163.0 17.5 -8.0 -2.6 15 14 A Y E -F 9 0B 12 -2,-0.3 17,-0.4 -6,-0.2 2,-0.4 -0.950 15.3-176.0-125.5 136.8 18.0 -4.5 -4.1 16 15 A Y E -F 8 0B 50 -8,-2.8 -8,-3.0 -2,-0.4 2,-0.3 -0.987 5.3-179.2-136.5 150.3 20.2 -3.4 -7.0 17 16 A G E -G 30 0C 0 13,-2.1 13,-2.7 -2,-0.4 2,-0.2 -0.947 27.6-102.7-137.3 164.0 21.2 -0.2 -8.8 18 17 A E E +G 29 0C 99 -12,-0.5 75,-0.4 -2,-0.3 2,-0.3 -0.462 36.3 161.9 -82.9 155.3 23.3 0.9 -11.6 19 18 A A E -G 28 0C 0 9,-1.9 9,-1.9 -2,-0.2 2,-0.3 -0.965 27.7-118.3-161.4 167.2 26.7 2.6 -11.6 20 19 A Q E -GH 27 91C 20 71,-2.9 71,-2.5 -2,-0.3 2,-0.3 -0.802 17.1-171.2-118.0 152.9 29.6 3.2 -13.9 21 20 A I E > +GH 26 90C 0 5,-2.0 5,-2.6 -2,-0.3 3,-0.3 -0.990 54.1 23.1-141.0 142.2 33.2 2.3 -14.0 22 21 A G T 5S- 0 0 1 67,-0.8 3,-0.5 -2,-0.3 69,-0.1 -0.030 89.2 -87.4 86.3 161.7 36.0 3.4 -16.3 23 22 A D T 5S+ 0 0 77 1,-0.2 -1,-0.2 2,-0.1 39,-0.1 0.220 129.8 60.5 -89.0 4.4 36.1 6.7 -18.3 24 23 A N T 5S- 0 0 65 -3,-0.3 -1,-0.2 2,-0.0 -2,-0.1 0.174 113.7-126.6-105.1 2.6 34.3 4.9 -21.1 25 24 A K T 5 - 0 0 89 -3,-0.5 2,-0.3 64,-0.2 -3,-0.2 0.935 29.8-165.4 52.4 70.5 31.6 4.5 -18.5 26 25 A Q E < -G 21 0C 26 -5,-2.6 -5,-2.0 32,-0.1 2,-0.2 -0.691 19.2-128.3 -84.4 135.9 30.9 0.7 -18.6 27 26 A K E +G 20 0C 107 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.592 31.9 165.8 -99.7 151.6 27.7 -0.1 -16.7 28 27 A F E -G 19 0C 3 -9,-1.9 -9,-1.9 -2,-0.2 2,-0.4 -0.990 31.7-124.5-158.2 148.5 26.9 -2.5 -13.9 29 28 A A E -G 18 0C 17 -2,-0.3 91,-2.3 -11,-0.2 92,-2.0 -0.827 34.5-174.5 -96.1 136.1 24.3 -3.4 -11.4 30 29 A F E -Gi 17 121C 2 -13,-2.7 -13,-2.1 -2,-0.4 2,-0.6 -0.951 29.6-126.3-133.3 148.2 25.4 -3.5 -7.7 31 30 A I E - i 0 122C 21 90,-1.6 92,-3.1 -2,-0.3 2,-0.9 -0.828 28.1-140.5 -87.1 126.4 24.0 -4.5 -4.3 32 31 A F E - i 0 123C 7 -2,-0.6 2,-0.6 -17,-0.4 92,-0.2 -0.828 25.5-172.2 -94.4 107.5 24.7 -1.5 -2.1 33 32 A D E > - i 0 124C 21 90,-2.2 92,-2.9 -2,-0.9 3,-1.1 -0.888 24.5-171.0-110.9 109.7 25.7 -3.2 1.2 34 33 A T T 3 S+ 0 0 0 -2,-0.6 158,-0.6 1,-0.3 93,-0.1 0.329 86.0 66.3 -85.5 13.2 26.1 -1.1 4.3 35 34 A G T 3 S+ 0 0 13 156,-0.1 2,-0.3 91,-0.1 -1,-0.3 0.036 100.6 41.1-124.3 24.3 27.6 -4.2 5.9 36 35 A S < - 0 0 10 -3,-1.1 90,-1.5 87,-0.1 89,-0.9 -0.946 66.3-143.1-156.8 166.9 30.7 -4.7 3.9 37 36 A A + 0 0 7 93,-0.6 2,-0.3 -2,-0.3 98,-0.2 -0.117 60.6 82.7-133.1 41.6 33.3 -2.3 2.6 38 37 A N - 0 0 7 93,-0.1 2,-0.4 99,-0.0 86,-0.3 -0.992 56.9-139.5-138.6 151.7 34.7 -3.1 -0.8 39 38 A L + 0 0 3 61,-0.4 63,-1.6 -2,-0.3 2,-0.3 -0.884 28.6 167.3-104.2 138.8 33.6 -2.6 -4.4 40 39 A W E -jK 102 122C 0 82,-1.8 82,-0.9 -2,-0.4 63,-0.2 -0.994 15.9-170.7-147.1 157.1 34.0 -5.3 -7.0 41 40 A V E -j 103 0C 0 61,-2.4 63,-3.1 -2,-0.3 2,-0.1 -0.919 41.0 -89.8-131.9 160.6 32.9 -6.2 -10.6 42 41 A P E -j 104 0C 0 0, 0.0 15,-2.8 0, 0.0 2,-0.3 -0.505 50.1-125.2 -65.3 145.2 33.2 -9.3 -12.8 43 42 A S B > -n 57 0D 0 61,-2.4 3,-3.1 13,-0.2 15,-0.2 -0.753 12.1-128.2 -94.7 142.6 36.4 -9.0 -14.7 44 43 A A T 3 S+ 0 0 45 13,-3.2 -1,-0.1 -2,-0.3 14,-0.1 0.690 117.8 63.6 -44.6 -18.8 36.6 -9.2 -18.5 45 44 A Q T 3 S+ 0 0 126 12,-0.3 2,-0.4 59,-0.1 -1,-0.3 0.359 76.9 111.9 -89.2 -7.9 39.1 -11.8 -17.1 46 45 A a < + 0 0 7 -3,-3.1 60,-0.1 58,-0.2 59,-0.1 -0.616 32.7 170.9 -85.9 130.9 36.6 -14.0 -15.4 47 46 A N + 0 0 152 58,-0.9 2,-0.2 -2,-0.4 -1,-0.1 0.237 39.3 113.5-121.9 17.6 36.0 -17.5 -16.7 48 47 A T S >> S- 0 0 15 57,-0.5 3,-1.5 1,-0.1 4,-0.6 -0.564 77.8-108.4 -84.6 153.9 33.9 -19.2 -14.0 49 48 A I G >4 S+ 0 0 83 1,-0.3 3,-1.5 -2,-0.2 4,-0.3 0.846 113.8 60.2 -44.5 -46.2 30.3 -20.2 -14.7 50 49 A G G 34 S+ 0 0 0 1,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.712 101.5 54.2 -67.1 -21.9 28.8 -17.4 -12.5 51 50 A a G X4 S+ 0 0 1 -3,-1.5 3,-2.7 1,-0.2 -1,-0.3 0.742 83.1 91.0 -71.5 -27.0 30.4 -14.7 -14.6 52 51 A K T << S+ 0 0 144 -3,-1.5 -1,-0.2 -4,-0.6 -2,-0.1 0.592 91.6 35.3 -67.3 -14.7 29.0 -15.8 -17.8 53 52 A T T 3 S+ 0 0 113 -3,-0.4 -1,-0.3 -4,-0.3 -2,-0.1 0.530 102.8 94.2-105.3 -5.6 25.8 -13.9 -17.9 54 53 A K S < S- 0 0 18 -3,-2.7 2,-0.7 -4,-0.1 66,-0.1 -0.286 85.3 -97.6 -89.0 169.1 27.2 -10.7 -16.2 55 54 A N - 0 0 89 -26,-0.1 2,-0.5 -2,-0.0 -1,-0.1 -0.774 44.1-149.3 -82.8 110.8 28.6 -7.5 -17.5 56 55 A L - 0 0 62 -2,-0.7 2,-0.3 -15,-0.1 -13,-0.2 -0.739 9.9-124.2 -97.1 129.9 32.4 -7.9 -17.4 57 56 A Y B -n 43 0D 0 -15,-2.8 -13,-3.2 -2,-0.5 2,-0.8 -0.524 16.3-152.1 -75.2 126.7 34.7 -5.0 -16.8 58 57 A D > - 0 0 47 -2,-0.3 4,-0.6 -15,-0.2 3,-0.4 -0.867 6.4-167.4-104.3 102.7 37.3 -4.5 -19.5 59 58 A S T 4 S+ 0 0 24 -2,-0.8 6,-0.3 1,-0.2 3,-0.3 0.725 84.2 63.3 -62.0 -19.2 40.3 -2.8 -17.8 60 59 A N T 4 S+ 0 0 126 1,-0.2 -1,-0.2 -3,-0.1 5,-0.1 0.925 94.8 48.3 -76.2 -51.7 41.5 -2.3 -21.3 61 60 A K T 4 S+ 0 0 120 -3,-0.4 2,-0.5 2,-0.1 -1,-0.2 0.425 93.5 87.9 -84.8 7.1 38.9 -0.0 -23.0 62 61 A S >< - 0 0 5 -4,-0.6 3,-0.7 -3,-0.3 -40,-0.1 -0.909 64.2-161.4 -90.4 127.3 39.0 2.4 -20.0 63 62 A K T 3 S+ 0 0 181 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.1 0.426 86.5 56.4 -91.1 2.5 41.7 4.8 -20.7 64 63 A T T 3 S+ 0 0 49 25,-0.1 -1,-0.2 -5,-0.0 2,-0.2 0.290 77.1 117.8-115.9 3.6 41.8 5.9 -17.1 65 64 A Y < - 0 0 60 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.554 44.6-163.6 -70.7 140.3 42.5 2.5 -15.6 66 65 A E E -L 87 0C 128 21,-2.9 21,-2.3 -2,-0.2 -2,-0.0 -0.986 21.5-118.2-124.1 136.7 45.7 2.0 -13.6 67 66 A K E +L 86 0C 154 -2,-0.4 19,-0.1 19,-0.2 18,-0.0 -0.310 42.0 153.1 -75.9 154.5 46.9 -1.5 -12.8 68 67 A D E - 0 0 49 17,-0.6 18,-0.2 2,-0.0 -1,-0.2 0.257 16.0-178.9-132.7 -72.5 47.4 -2.9 -9.2 69 68 A G E + 0 0 28 16,-3.4 2,-0.2 1,-0.3 17,-0.1 0.354 22.1 145.9 91.3 -3.1 47.0 -6.6 -9.5 70 69 A T E - 0 0 83 15,-0.2 15,-2.5 1,-0.1 -1,-0.3 -0.500 51.8-119.1 -67.3 133.5 47.5 -7.8 -5.9 71 70 A K E -L 84 0C 179 13,-0.2 2,-0.4 -2,-0.2 13,-0.3 -0.494 32.2-166.6 -88.6 147.8 45.2 -10.7 -5.5 72 71 A V E -L 83 0C 22 11,-3.8 11,-1.9 -2,-0.2 2,-0.3 -0.987 23.7-159.2-142.5 132.1 42.2 -10.9 -3.1 73 72 A E E -L 82 0C 118 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.670 18.3-162.7 -80.6 154.0 39.8 -13.3 -1.4 74 73 A M E -L 81 0C 8 7,-1.7 7,-2.0 -2,-0.3 2,-1.1 -0.912 9.0-160.5-140.5 104.4 36.8 -11.4 -0.2 75 74 A N E +L 80 0C 94 -2,-0.3 5,-0.2 5,-0.2 -2,-0.0 -0.619 15.4 172.9-107.5 87.0 34.9 -13.6 2.3 76 75 A Y - 0 0 40 3,-1.1 3,-0.3 -2,-1.1 -2,-0.1 -0.243 45.9-116.2 -65.1 169.3 31.4 -12.8 3.1 77 76 A V S S+ 0 0 152 1,-0.2 -1,-0.1 3,-0.0 3,-0.1 0.680 119.0 60.0 -79.4 -21.8 29.4 -15.3 5.2 78 77 A S S S- 0 0 75 1,-0.2 2,-0.3 35,-0.0 -1,-0.2 0.587 125.9 -67.2 -74.5 -12.8 27.3 -15.8 2.1 79 78 A G - 0 0 16 -3,-0.3 -3,-1.1 34,-0.0 2,-0.4 -0.955 55.4 -70.4 151.3-173.1 30.3 -17.0 0.1 80 79 A T E -L 75 0C 42 29,-2.3 2,-0.3 -2,-0.3 29,-0.3 -0.964 26.4-170.7-123.9 130.9 33.7 -16.1 -1.4 81 80 A V E -L 74 0C 1 -7,-2.0 -7,-1.7 -2,-0.4 2,-0.3 -0.912 10.4-166.9-112.8 160.9 34.8 -14.0 -4.3 82 81 A S E +LM 73 106C 26 24,-1.9 24,-2.8 -2,-0.3 23,-2.7 -0.997 28.2 101.4-145.1 139.9 38.4 -13.8 -5.7 83 82 A G E -LM 72 104C 4 -11,-1.9 -11,-3.8 -2,-0.3 2,-0.3 -0.907 58.7 -74.6 179.4-152.4 40.3 -11.6 -8.1 84 83 A F E -LM 71 103C 36 19,-1.6 19,-2.8 -13,-0.3 2,-0.3 -0.910 42.5 -96.9-130.3 159.5 42.8 -8.8 -8.0 85 84 A F E + M 0 102C 12 -15,-2.5 -16,-3.4 -2,-0.3 -17,-0.6 -0.543 37.9 178.6 -75.1 133.0 42.8 -5.1 -7.2 86 85 A S E -LM 67 101C 0 15,-2.2 15,-3.0 -2,-0.3 2,-0.4 -0.943 21.2-136.2-123.9 157.8 42.5 -2.4 -10.0 87 86 A K E +LM 66 100C 84 -21,-2.3 -21,-2.9 -2,-0.3 2,-0.3 -0.942 40.7 135.2-104.5 128.5 42.3 1.4 -9.9 88 87 A D E - M 0 99C 4 11,-2.2 11,-2.9 -2,-0.4 2,-0.7 -0.920 57.9 -85.5-156.1-180.0 39.8 3.2 -12.1 89 88 A I E - 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0 0 91 -3,-1.0 2,-0.3 1,-0.2 -3,-0.2 0.880 29.8-164.8 46.6 63.3 16.8 -50.3 30.7 354 25 B Q E < -I 349 0J 27 -5,-2.1 -5,-1.7 1,-0.1 2,-0.2 -0.600 20.0-122.3 -73.1 132.6 16.5 -46.6 30.4 355 26 B K E +I 348 0J 111 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.485 34.7 167.0 -89.0 149.1 14.6 -45.6 27.2 356 27 B F E -I 347 0J 5 -9,-1.3 -9,-1.7 -2,-0.2 2,-0.4 -0.992 30.1-132.3-154.3 150.9 15.7 -43.5 24.2 357 28 B A E -I 346 0J 14 -2,-0.3 91,-2.3 -11,-0.2 92,-2.0 -0.917 33.4-175.9-107.5 141.7 14.8 -42.5 20.7 358 29 B F E -Ik 345 449J 1 -13,-2.0 -13,-1.8 -2,-0.4 2,-0.5 -0.977 30.6-127.2-138.1 145.9 17.7 -42.6 18.1 359 30 B I E - k 0 450J 23 90,-1.7 92,-3.5 -2,-0.3 2,-0.9 -0.834 28.5-142.4 -84.1 127.2 18.4 -41.8 14.5 360 31 B F E - k 0 451J 7 -2,-0.5 2,-0.7 -17,-0.4 92,-0.2 -0.845 23.1-169.6 -98.2 110.6 20.0 -44.9 12.9 361 32 B D E > - k 0 452J 19 90,-2.4 92,-3.1 -2,-0.9 3,-1.1 -0.869 26.8-171.7-113.4 108.2 22.6 -43.6 10.7 362 33 B T T 3 S+ 0 0 0 -2,-0.7 158,-0.6 1,-0.3 93,-0.1 0.329 88.7 62.8 -77.9 14.3 24.4 -45.8 8.2 363 34 B G T 3 S+ 0 0 13 156,-0.1 2,-0.3 91,-0.1 -1,-0.3 -0.036 101.6 46.9-130.0 29.2 26.6 -42.8 7.5 364 35 B S < - 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