==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-APR-02 1LF4 . COMPND 2 MOLECULE: PLASMEPSIN 2; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR O.A.ASOJO,S.V.GULNIK,E.AFONINA,B.YU,J.A.ELLMAN,T.S.HAQUE, . 325 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14554.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 231 71.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 6.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 103 31.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), 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 . 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 . 36 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 2 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 0 RESIDUES PER ALPHA HELIX . 1 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 2 3 4 3 1 4 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 1 0 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 L 0 0 216 0, 0.0 2,-2.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 106.1 3.3 -18.5 1.3 2 0 A G + 0 0 77 1,-0.1 2,-1.0 2,-0.1 3,-0.0 -0.470 360.0 90.4 78.3 -73.6 0.3 -16.5 2.6 3 1 A S + 0 0 88 -2,-2.2 -1,-0.1 1,-0.2 4,-0.1 -0.408 48.8 172.9 -60.7 97.4 2.3 -14.5 5.2 4 2 A S + 0 0 107 -2,-1.0 148,-0.3 2,-0.1 2,-0.2 0.480 55.3 77.1 -86.3 -4.1 3.2 -11.5 3.1 5 3 A N S S- 0 0 20 146,-0.1 2,-0.7 147,-0.1 168,-0.2 -0.675 85.8-111.8-106.1 162.5 4.6 -9.6 6.0 6 4 A D E -A 172 0A 2 166,-2.6 166,-3.1 -2,-0.2 2,-0.5 -0.832 35.0-166.9 -96.6 109.3 8.0 -10.0 7.9 7 5 A N E -A 171 0A 36 -2,-0.7 2,-0.5 164,-0.2 164,-0.2 -0.851 8.5-171.0-104.1 129.5 7.4 -11.4 11.4 8 6 A I E -A 170 0A 12 162,-3.2 162,-2.5 -2,-0.5 2,-0.1 -0.964 23.4-129.4-118.8 116.2 10.1 -11.4 14.1 9 7 A E E -A 169 0A 107 -2,-0.5 12,-0.5 160,-0.2 2,-0.4 -0.381 21.9-149.6 -67.3 141.9 9.4 -13.3 17.3 10 8 A L E -A 168 0A 0 158,-2.8 158,-2.2 149,-0.2 2,-0.4 -0.914 5.5-156.8-116.8 138.0 9.9 -11.5 20.6 11 9 A V E -F 19 0B 72 8,-2.2 8,-2.6 -2,-0.4 2,-0.2 -0.917 17.2-126.2-116.0 139.7 11.0 -12.8 24.0 12 10 A D E -F 18 0B 43 -2,-0.4 2,-0.4 6,-0.2 6,-0.3 -0.476 13.7-155.2 -80.7 151.6 10.4 -11.2 27.3 13 11 A F E >> S-F 17 0B 37 4,-2.9 3,-2.7 -2,-0.2 4,-1.7 -0.915 70.8 -43.5-131.4 103.0 13.2 -10.6 29.8 14 12 A Q T 34 S- 0 0 131 -2,-0.4 4,-0.1 1,-0.3 -2,-0.0 0.740 98.9 -77.6 47.2 30.4 12.1 -10.4 33.4 15 13 A N T 34 S+ 0 0 20 2,-0.3 -1,-0.3 1,-0.1 3,-0.1 0.709 126.9 85.4 56.4 22.0 9.1 -8.3 32.4 16 14 A I T <4 S+ 0 0 75 -3,-2.7 2,-0.3 1,-0.4 -2,-0.2 0.564 96.1 12.9-121.5 -21.0 11.5 -5.3 32.0 17 15 A M E < -F 13 0B 36 -4,-1.7 -4,-2.9 203,-0.0 -1,-0.4 -0.927 59.8-153.1-147.4 167.7 12.8 -5.7 28.5 18 16 A F E -F 12 0B 12 -2,-0.3 17,-0.6 -6,-0.3 2,-0.3 -0.987 14.5-152.6-145.8 146.5 12.0 -7.8 25.4 19 17 A Y E -FG 11 34B 7 -8,-2.6 -8,-2.2 -2,-0.3 2,-0.3 -0.842 11.5-169.5-124.6 162.1 14.3 -8.9 22.6 20 18 A G E - G 0 33B 3 13,-1.9 13,-3.0 -2,-0.3 2,-0.3 -0.972 23.0-127.2-141.6 148.8 14.3 -9.9 18.9 21 19 A D E + G 0 32B 92 -12,-0.5 75,-0.4 -2,-0.3 2,-0.3 -0.746 31.4 159.0-103.1 152.1 17.0 -11.5 16.9 22 20 A A E - G 0 31B 3 9,-1.6 9,-1.6 -2,-0.3 2,-0.3 -0.937 27.4-123.3-156.0 168.5 18.5 -10.3 13.6 23 21 A E E -HG 94 30B 44 71,-2.7 71,-2.6 -2,-0.3 2,-0.4 -0.875 10.4-160.8-126.1 157.7 21.7 -10.8 11.7 24 22 A V E > +HG 93 29B 1 5,-2.0 5,-1.8 -2,-0.3 69,-0.2 -0.996 55.1 34.4-134.5 138.1 24.6 -8.8 10.2 25 23 A G T > 5S- 0 0 0 67,-2.4 3,-1.7 -2,-0.4 40,-0.1 -0.047 89.3 -83.2 101.9 154.9 27.0 -9.9 7.6 26 24 A D T 3 5S+ 0 0 59 1,-0.3 -1,-0.1 2,-0.1 39,-0.1 0.746 129.5 54.9 -64.0 -25.7 26.9 -12.1 4.5 27 25 A N T 3 5S- 0 0 76 -3,-0.1 -1,-0.3 37,-0.1 -2,-0.1 0.278 115.9-116.1 -93.2 11.1 27.4 -15.1 6.8 28 26 A Q T < 5 - 0 0 75 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.946 33.2-160.1 56.6 56.8 24.4 -14.1 8.9 29 27 A Q E < -G 24 0B 18 -5,-1.8 -5,-2.0 1,-0.1 -1,-0.2 -0.546 20.0-125.6 -69.0 125.8 26.2 -13.4 12.2 30 28 A P E +G 23 0B 79 0, 0.0 2,-0.3 0, 0.0 -7,-0.2 -0.469 33.7 170.8 -78.5 143.8 23.5 -13.7 14.9 31 29 A F E -G 22 0B 3 -9,-1.6 -9,-1.6 -2,-0.2 2,-0.5 -0.988 29.3-131.4-148.8 152.9 22.7 -11.0 17.5 32 30 A T E -G 21 0B 22 -2,-0.3 91,-2.7 -11,-0.2 92,-2.0 -0.919 34.1-163.7-107.0 131.2 20.0 -10.3 20.1 33 31 A F E -Gi 20 124B 2 -13,-3.0 -13,-1.9 -2,-0.5 2,-0.4 -0.909 28.2-135.4-124.7 149.2 18.6 -6.8 20.0 34 32 A I E -Gi 19 125B 31 90,-1.8 92,-3.0 -2,-0.4 2,-0.7 -0.779 32.8-139.1 -86.4 137.8 16.6 -4.4 22.1 35 33 A L E - i 0 126B 5 -17,-0.6 2,-0.6 -2,-0.4 92,-0.2 -0.912 24.4-169.3-107.0 107.8 14.0 -3.0 19.6 36 34 A D E > - i 0 127B 17 90,-2.1 92,-3.2 -2,-0.7 3,-1.5 -0.843 27.8-179.0-111.0 105.0 13.8 0.7 20.3 37 35 A T T 3 S+ 0 0 2 -2,-0.6 158,-0.3 1,-0.3 93,-0.2 0.639 86.3 66.9 -71.3 -11.4 11.1 3.0 18.8 38 36 A G T 3 S+ 0 0 15 91,-0.1 2,-0.3 156,-0.1 -1,-0.3 0.382 101.7 44.3 -90.0 0.8 12.9 5.8 20.7 39 37 A S < - 0 0 5 -3,-1.5 90,-2.0 87,-0.1 89,-0.6 -0.900 63.0-148.9-137.5 168.9 16.1 5.8 18.7 40 38 A A + 0 0 2 93,-0.5 2,-0.3 -2,-0.3 94,-0.2 0.221 63.9 83.4-128.8 18.8 17.1 5.6 15.1 41 39 A N - 0 0 2 92,-0.1 86,-1.5 93,-0.1 2,-0.4 -0.872 60.5-139.7-121.7 155.9 20.4 3.8 14.8 42 40 A L E +J 126 0B 1 61,-0.4 63,-2.9 -2,-0.3 2,-0.3 -0.924 26.6 177.8-110.1 137.4 21.4 0.1 14.7 43 41 A W E -Jk 125 105B 0 82,-2.2 82,-1.0 -2,-0.4 63,-0.2 -1.000 14.0-178.4-144.9 144.9 24.4 -1.0 16.6 44 42 A V E - k 0 106B 0 61,-1.9 63,-2.5 -2,-0.3 2,-0.2 -0.977 36.5-104.7-135.2 146.9 26.3 -4.2 17.3 45 43 A P E - k 0 107B 0 0, 0.0 15,-2.7 0, 0.0 63,-0.2 -0.540 39.3-128.8 -73.3 139.4 29.4 -4.8 19.3 46 44 A S B > -n 60 0C 0 61,-3.0 3,-1.9 13,-0.2 15,-0.2 -0.450 16.0-122.7 -86.9 157.2 32.5 -5.5 17.3 47 45 A V T 3 S+ 0 0 61 13,-2.4 14,-0.1 1,-0.3 -1,-0.1 0.711 118.7 63.4 -68.0 -14.5 35.0 -8.3 17.6 48 46 A K T 3 S+ 0 0 134 12,-0.4 2,-0.6 59,-0.1 -1,-0.3 0.471 77.1 103.5 -86.2 -2.7 37.3 -5.3 18.0 49 47 A a < + 0 0 3 -3,-1.9 60,-0.1 58,-0.2 59,-0.1 -0.720 45.5 176.9 -80.6 122.2 35.4 -4.3 21.2 50 48 A T + 0 0 124 58,-0.7 2,-0.2 -2,-0.6 -1,-0.1 -0.053 33.5 121.2-118.5 33.1 37.7 -5.4 24.1 51 49 A T S >> S- 0 0 10 57,-0.3 4,-0.8 1,-0.1 3,-0.7 -0.581 75.5-111.2 -89.2 159.1 35.7 -4.1 27.1 52 50 A A G >4 S+ 0 0 74 1,-0.2 3,-0.7 -2,-0.2 4,-0.4 0.854 116.6 60.8 -59.6 -35.5 34.6 -6.6 29.7 53 51 A G G >4 S+ 0 0 0 1,-0.2 3,-1.0 2,-0.1 -1,-0.2 0.880 101.4 53.9 -59.9 -36.3 31.0 -6.2 28.7 54 52 A a G X4 S+ 0 0 0 -3,-0.7 3,-1.6 1,-0.2 -1,-0.2 0.706 88.0 77.0 -72.1 -22.3 31.7 -7.4 25.2 55 53 A L G << S+ 0 0 136 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.1 0.681 99.1 44.6 -64.8 -15.6 33.4 -10.7 26.3 56 54 A T G < S+ 0 0 103 -3,-1.0 -1,-0.3 -4,-0.4 2,-0.2 0.361 103.0 86.3-107.3 3.9 30.0 -12.2 27.0 57 55 A K S < S- 0 0 22 -3,-1.6 2,-0.5 -4,-0.1 66,-0.1 -0.553 85.5-102.7-104.2 166.4 28.3 -10.9 23.8 58 56 A H - 0 0 98 -2,-0.2 2,-0.3 -26,-0.1 -26,-0.1 -0.768 49.2-151.7 -82.3 130.0 27.9 -12.1 20.2 59 57 A L - 0 0 49 -2,-0.5 2,-0.5 -15,-0.1 -13,-0.2 -0.794 9.8-122.7-112.6 152.1 30.4 -9.9 18.3 60 58 A Y B -n 46 0C 0 -15,-2.7 -13,-2.4 -2,-0.3 2,-0.7 -0.798 19.2-168.9 -95.8 125.1 30.5 -8.7 14.7 61 59 A D > - 0 0 40 -2,-0.5 3,-1.6 -15,-0.2 4,-0.1 -0.901 4.9-170.6-115.2 101.1 33.5 -9.6 12.6 62 60 A S G > S+ 0 0 20 -2,-0.7 3,-1.4 1,-0.3 6,-0.3 0.743 82.0 67.8 -61.4 -25.8 33.5 -7.5 9.3 63 61 A S G 3 S+ 0 0 88 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.629 94.3 57.5 -72.3 -12.3 36.4 -9.6 7.9 64 62 A K G < S+ 0 0 138 -3,-1.6 2,-0.5 1,-0.1 -1,-0.3 0.349 95.3 79.3 -97.5 4.4 34.1 -12.7 7.7 65 63 A S X - 0 0 10 -3,-1.4 3,-1.4 1,-0.1 -1,-0.1 -0.951 59.7-161.2-121.9 120.6 31.6 -10.9 5.5 66 64 A R T 3 S+ 0 0 214 -2,-0.5 -1,-0.1 1,-0.3 -4,-0.0 0.854 93.9 56.0 -58.7 -40.0 32.1 -10.4 1.7 67 65 A T T 3 S+ 0 0 59 2,-0.1 -1,-0.3 25,-0.0 2,-0.2 0.409 76.4 126.4 -77.5 -0.4 29.4 -7.6 1.7 68 66 A Y < - 0 0 58 -3,-1.4 2,-0.5 -6,-0.3 23,-0.2 -0.416 41.5-164.6 -64.7 130.4 31.1 -5.5 4.4 69 67 A E E -L 90 0B 118 21,-3.4 21,-1.4 -2,-0.2 -2,-0.1 -0.949 17.0-132.6-120.8 109.2 31.7 -1.9 3.2 70 68 A K E +L 89 0B 155 -2,-0.5 19,-0.1 19,-0.2 18,-0.0 -0.259 39.5 152.3 -61.2 142.7 34.2 0.1 5.3 71 69 A D E - 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