==== 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 09-SEP-04 1XE6 . COMPND 2 MOLECULE: PLASMEPSIN 2; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR L.PRADE . 658 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27796.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 459 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 41 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 203 30.9 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 . 6 0.9 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 . 3 0.5 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 . 81 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 49 7.4 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 2 2 2 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 3 1 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 . 5 8 8 9 2 6 1 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 0 2 0 3 0 1 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 0 110 0, 0.0 4,-0.1 0, 0.0 173,-0.0 0.000 360.0 360.0 360.0 159.2 79.9 4.3 -12.8 2 2 A S + 0 0 126 2,-0.1 2,-0.2 169,-0.0 0, 0.0 0.734 360.0 46.8 -70.5 -29.2 77.4 1.3 -12.9 3 3 A N S S- 0 0 29 146,-0.1 2,-0.4 147,-0.0 168,-0.2 -0.734 95.6 -89.7-113.9 162.0 74.6 3.0 -10.8 4 4 A D E -A 170 0A 29 166,-0.9 166,-2.5 -2,-0.2 2,-0.2 -0.590 37.7-161.2 -83.2 130.1 73.0 6.5 -11.1 5 5 A N E -A 169 0A 33 -2,-0.4 2,-0.3 164,-0.2 164,-0.2 -0.579 9.7-161.2 -97.0 161.3 74.4 9.5 -9.2 6 6 A I E -A 168 0A 11 162,-0.7 162,-2.1 -2,-0.2 2,-0.2 -0.948 26.7-124.6-138.4 123.5 72.8 12.9 -8.3 7 7 A E E -A 167 0A 95 -2,-0.3 2,-0.5 160,-0.2 12,-0.5 -0.497 20.8-141.8 -70.2 137.6 75.2 15.7 -7.3 8 8 A L E -A 166 0A 0 158,-2.9 158,-1.4 -2,-0.2 2,-0.5 -0.889 10.2-150.4-105.1 119.8 74.5 17.2 -3.9 9 9 A V E -F 17 0B 76 8,-3.4 8,-2.5 -2,-0.5 2,-0.3 -0.791 16.4-123.9 -98.4 128.0 74.9 21.0 -3.6 10 10 A D E -F 16 0B 24 -2,-0.5 2,-1.1 6,-0.2 6,-0.3 -0.491 16.5-146.6 -63.4 121.3 76.0 22.5 -0.3 11 11 A F E >> -F 15 0B 29 4,-3.6 3,-1.5 -2,-0.3 4,-1.0 -0.764 69.9 -53.7 -95.5 88.1 73.4 25.2 0.9 12 12 A Q T 34 S- 0 0 125 -2,-1.1 -1,-0.2 1,-0.3 4,-0.1 0.824 100.5 -61.8 49.5 46.2 75.6 27.8 2.7 13 13 A N T 34 S+ 0 0 64 2,-0.2 -1,-0.3 1,-0.1 148,-0.1 0.079 133.5 81.7 69.1 -21.4 77.2 25.1 5.0 14 14 A I T <4 S+ 0 0 39 -3,-1.5 -2,-0.2 556,-0.1 -1,-0.1 0.979 94.4 4.6 -75.9 -87.1 73.6 24.4 6.4 15 15 A M E < -F 11 0B 16 -4,-1.0 -4,-3.6 -5,-0.0 2,-0.3 -0.324 63.3-136.7 -92.0 174.0 71.5 22.1 4.1 16 16 A F E -F 10 0B 0 -6,-0.3 17,-0.4 199,-0.2 2,-0.3 -0.992 17.9-161.3-130.1 149.3 72.3 20.2 0.9 17 17 A Y E -F 9 0B 12 -8,-2.5 -8,-3.4 -2,-0.3 2,-0.3 -0.907 7.0-165.8-126.9 155.7 70.1 19.9 -2.2 18 18 A G E -G 31 0C 0 13,-1.9 13,-3.5 -2,-0.3 2,-0.5 -0.954 21.2-119.6-133.0 158.6 69.8 17.7 -5.3 19 19 A D E +G 30 0C 78 -12,-0.5 75,-0.6 -2,-0.3 2,-0.3 -0.828 31.2 162.8-101.1 131.4 68.0 18.0 -8.6 20 20 A A E -GH 29 93C 1 9,-1.0 9,-2.1 -2,-0.5 2,-0.3 -0.901 24.7-141.4-128.6 162.9 65.3 15.7 -9.9 21 21 A E E -GH 28 92C 36 71,-2.2 71,-2.2 -2,-0.3 2,-0.3 -0.908 7.1-151.2-127.9 156.6 63.0 16.6 -12.7 22 22 A V + 0 0 1 5,-2.0 69,-0.2 4,-0.7 3,-0.1 -0.953 51.9 30.5-130.3 145.5 59.2 15.9 -13.3 23 23 A G S S- 0 0 0 -2,-0.3 66,-0.1 67,-0.3 40,-0.1 -0.184 91.7 -77.0 96.4 169.2 57.1 15.4 -16.4 24 24 A D S S+ 0 0 62 -2,-0.1 -1,-0.1 67,-0.0 2,-0.1 0.741 125.1 55.2 -82.0 -23.5 57.9 13.9 -19.9 25 25 A N S S- 0 0 55 -3,-0.1 65,-0.0 37,-0.1 38,-0.0 -0.215 111.2-103.0 -72.8-173.6 59.7 17.2 -20.8 26 26 A Q + 0 0 90 -2,-0.1 -4,-0.7 -5,-0.1 66,-0.1 0.979 44.6 172.9 -84.1 -60.1 62.4 17.9 -18.1 27 27 A Q - 0 0 32 -6,-0.2 -5,-2.0 1,-0.1 2,-0.1 0.983 29.4-147.2 50.5 82.7 61.0 20.6 -15.8 28 28 A P E -G 21 0C 65 0, 0.0 2,-0.3 0, 0.0 -7,-0.2 -0.382 20.2-177.6 -82.8 158.5 63.8 20.5 -13.2 29 29 A F E -G 20 0C 1 -9,-2.1 -9,-1.0 -2,-0.1 2,-0.5 -0.938 26.6-121.7-143.9 170.1 63.5 21.2 -9.4 30 30 A T E -G 19 0C 27 -2,-0.3 91,-3.5 -11,-0.2 92,-2.0 -0.970 36.3-171.5-118.9 119.7 65.6 21.4 -6.4 31 31 A F E -Gi 18 122C 0 -13,-3.5 -13,-1.9 -2,-0.5 2,-0.7 -0.791 32.3-127.4-114.3 150.3 64.7 19.0 -3.6 32 32 A I E - i 0 123C 21 90,-2.2 92,-2.4 -2,-0.3 2,-0.6 -0.893 34.1-143.0 -81.2 121.1 65.6 18.3 -0.1 33 33 A L E - i 0 124C 2 -2,-0.7 2,-0.4 -17,-0.4 92,-0.2 -0.849 29.6-175.7 -94.0 124.8 66.4 14.6 -0.4 34 34 A D E > - i 0 125C 11 90,-2.1 92,-2.0 -2,-0.6 3,-1.3 -0.927 38.2-171.9-148.5 105.5 65.1 13.3 2.8 35 35 A T T 3 S+ 0 0 0 -2,-0.4 158,-0.3 1,-0.3 93,-0.2 0.620 86.9 70.1 -73.3 -13.6 65.2 9.9 4.5 36 36 A G T 3 S+ 0 0 12 156,-0.1 2,-0.3 91,-0.1 -1,-0.3 0.496 100.4 42.6 -87.5 -5.2 62.8 11.1 7.2 37 37 A S < - 0 0 6 -3,-1.3 90,-2.4 87,-0.2 89,-1.1 -0.880 62.7-150.3-132.1 170.6 59.7 11.4 5.0 38 38 A A + 0 0 7 93,-0.3 2,-0.3 -2,-0.3 98,-0.2 0.027 63.1 87.4-137.3 33.2 58.1 9.3 2.2 39 39 A N - 0 0 5 93,-0.1 86,-1.5 92,-0.1 2,-0.5 -0.969 60.1-141.3-125.4 148.1 56.3 11.6 -0.2 40 40 A L E +J 124 0C 2 -2,-0.3 63,-2.8 61,-0.3 2,-0.3 -0.913 27.2 175.8 -99.8 128.5 57.5 13.5 -3.2 41 41 A W E +Jk 123 103C 0 82,-2.4 82,-0.9 -2,-0.5 63,-0.2 -0.998 11.6 178.8-139.9 152.5 56.1 17.0 -3.6 42 42 A V E - k 0 104C 1 61,-2.1 63,-2.2 -2,-0.3 2,-0.2 -0.968 36.8-100.0-146.5 140.8 56.7 19.8 -6.1 43 43 A P E - k 0 105C 0 0, 0.0 15,-2.4 0, 0.0 63,-0.2 -0.500 40.0-123.9 -75.5 137.2 55.0 23.3 -6.3 44 44 A S B > -o 58 0D 0 61,-2.5 3,-0.8 13,-0.2 15,-0.2 -0.326 11.0-134.0 -74.0 155.9 52.3 23.7 -8.8 45 45 A V T 3 S+ 0 0 67 13,-2.5 -1,-0.1 1,-0.2 14,-0.1 0.630 113.2 64.5 -70.5 -17.3 52.0 26.2 -11.6 46 46 A K T 3 S+ 0 0 107 12,-0.4 2,-0.2 59,-0.2 -1,-0.2 0.256 79.0 131.6 -83.8 9.6 48.5 26.5 -10.1 47 47 A a < - 0 0 25 -3,-0.8 60,-0.1 1,-0.1 59,-0.1 -0.480 35.0-178.1 -79.1 137.3 50.0 27.8 -6.9 48 48 A T + 0 0 124 58,-1.4 -1,-0.1 -2,-0.2 59,-0.1 0.655 46.2 105.7-101.0 -23.7 48.5 31.0 -5.3 49 49 A T S > S- 0 0 13 57,-0.6 3,-1.3 1,-0.1 4,-0.1 -0.288 72.1-124.5 -80.7 145.9 50.8 31.5 -2.3 50 50 A A G > S+ 0 0 75 1,-0.3 3,-2.1 2,-0.2 4,-0.2 0.856 105.7 66.5 -47.9 -46.2 53.5 34.1 -1.7 51 51 A G G > S+ 0 0 0 1,-0.3 3,-0.9 2,-0.1 -1,-0.3 0.825 91.2 64.6 -47.1 -38.6 56.2 31.4 -0.9 52 52 A a G X S+ 0 0 8 -3,-1.3 3,-1.2 1,-0.2 -1,-0.3 0.407 73.5 94.1 -69.1 -0.8 56.0 30.2 -4.5 53 53 A L G < S+ 0 0 157 -3,-2.1 -1,-0.2 1,-0.3 -2,-0.1 0.828 90.7 38.0 -64.0 -36.4 57.4 33.4 -6.1 54 54 A T G < S+ 0 0 94 -3,-0.9 2,-0.3 -4,-0.2 -1,-0.3 0.215 103.6 101.3-100.1 12.7 61.0 32.3 -6.2 55 55 A K S < S- 0 0 18 -3,-1.2 2,-0.3 66,-0.1 66,-0.1 -0.674 74.7-111.4-115.9 151.7 60.4 28.7 -7.1 56 56 A H - 0 0 105 -2,-0.3 2,-0.3 -26,-0.1 -26,-0.1 -0.580 43.9-157.7 -69.4 134.3 60.4 26.2 -10.0 57 57 A L - 0 0 66 -2,-0.3 2,-0.5 -15,-0.1 -13,-0.2 -0.866 11.5-119.9-127.0 155.9 56.8 25.2 -10.7 58 58 A Y B -o 44 0D 0 -15,-2.4 -13,-2.5 -2,-0.3 2,-0.7 -0.811 15.2-161.7-105.5 126.1 55.1 22.3 -12.4 59 59 A D > - 0 0 37 -2,-0.5 3,-0.9 1,-0.2 4,-0.2 -0.864 5.9-169.9-107.4 103.0 52.9 22.6 -15.4 60 60 A S G > S+ 0 0 7 -2,-0.7 3,-2.5 1,-0.2 6,-0.3 0.946 86.9 60.9 -46.4 -55.2 50.6 19.5 -16.0 61 61 A S G 3 S+ 0 0 90 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.710 96.9 58.2 -46.6 -33.6 49.6 20.9 -19.5 62 62 A K G < S+ 0 0 137 -3,-0.9 2,-0.5 1,-0.1 -1,-0.3 0.459 96.4 75.6 -82.5 -1.3 53.2 20.8 -20.8 63 63 A S X - 0 0 8 -3,-2.5 3,-1.1 -4,-0.2 -1,-0.1 -0.951 59.8-159.4-126.7 118.7 53.6 17.1 -20.2 64 64 A R T 3 S+ 0 0 230 -2,-0.5 -1,-0.1 1,-0.2 -4,-0.0 0.834 92.0 57.4 -53.5 -39.6 52.1 14.2 -22.3 65 65 A T T 3 S+ 0 0 55 2,-0.1 -1,-0.2 25,-0.0 -42,-0.1 0.493 75.0 124.6 -84.7 -5.0 52.4 11.7 -19.4 66 66 A Y < - 0 0 61 -3,-1.1 2,-0.4 -6,-0.3 23,-0.2 -0.120 42.8-160.6 -51.9 149.4 50.4 13.5 -16.8 67 67 A E B -L 88 0C 103 21,-1.6 21,-1.3 0, 0.0 -2,-0.1 -0.924 18.4-123.3-141.1 113.2 47.4 11.6 -15.3 68 68 A K + 0 0 181 -2,-0.4 19,-0.1 1,-0.2 18,-0.0 -0.043 51.5 135.7 -50.4 154.2 44.6 13.4 -13.5 69 69 A D + 0 0 75 17,-0.2 18,-0.2 18,-0.0 -1,-0.2 0.007 21.4 177.6-164.3 -73.8 43.9 12.3 -9.9 70 70 A G + 0 0 39 16,-2.0 2,-0.4 1,-0.2 17,-0.1 0.550 12.1 159.9 70.9 14.5 43.3 15.3 -7.7 71 71 A T - 0 0 91 1,-0.1 15,-1.7 15,-0.1 -1,-0.2 -0.586 47.0-113.2 -68.2 126.3 42.6 13.8 -4.2 72 72 A K E +M 85 0C 187 -2,-0.4 2,-0.3 13,-0.2 13,-0.3 -0.275 43.1 178.3 -59.0 141.8 43.2 16.6 -1.7 73 73 A V E -M 84 0C 25 11,-2.8 11,-2.2 -3,-0.0 2,-0.4 -0.983 25.0-154.4-144.0 162.0 46.2 16.1 0.7 74 74 A E E -M 83 0C 108 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.965 12.6-155.8-138.4 117.4 48.1 17.7 3.5 75 75 A M E -M 82 0C 13 7,-2.5 7,-1.9 -2,-0.4 2,-0.4 -0.755 13.5-156.3 -94.5 136.6 51.7 16.8 4.2 76 76 A N E +M 81 0C 96 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.955 12.6 179.7-127.2 134.0 52.9 17.5 7.8 77 77 A Y E > -M 80 0C 43 3,-2.7 3,-3.1 -2,-0.4 -40,-0.0 -0.973 43.5-119.0-133.9 141.6 56.4 18.0 9.0 78 78 A V T 3 S+ 0 0 135 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.855 123.0 47.7 -41.8 -32.8 57.9 18.7 12.5 79 79 A S T 3 S- 0 0 93 1,-0.2 -1,-0.3 -3,-0.0 2,-0.2 0.072 126.3 -57.2-102.2 19.9 58.9 21.9 10.7 80 80 A G E < -M 77 0C 18 -3,-3.1 -3,-2.7 31,-0.1 2,-0.3 -0.792 52.5 -79.3 136.1-176.2 55.6 22.9 9.0 81 81 A T E -M 76 0C 36 29,-2.7 29,-0.5 -2,-0.2 2,-0.3 -0.964 24.8-174.5-137.6 148.0 52.6 22.1 6.7 82 82 A V E -M 75 0C 1 -7,-1.9 -7,-2.5 -2,-0.3 2,-0.3 -0.997 12.7-156.8-149.2 135.2 52.1 22.1 2.9 83 83 A S E +MN 74 107C 30 24,-2.5 23,-3.5 -2,-0.3 24,-1.9 -0.931 31.8 92.9-135.1 145.5 48.9 21.4 1.0 84 84 A G E -MN 73 105C 7 -11,-2.2 -11,-2.8 -2,-0.3 2,-0.3 -0.786 56.7 -74.1 179.1-137.5 47.6 20.3 -2.4 85 85 A F E -MN 72 104C 37 19,-1.9 19,-3.0 -13,-0.3 -13,-0.2 -0.982 42.0 -90.5-158.5 155.9 46.5 17.2 -4.3 86 86 A F E + N 0 103C 10 -15,-1.7 -16,-2.0 -2,-0.3 2,-0.3 -0.271 35.6 175.0 -74.8 152.2 48.0 14.2 -6.0 87 87 A S E - 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