==== 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 18-FEB-11 3QRV . COMPND 2 MOLECULE: PLASMEPSIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR P.BHAUMIK,A.GUSTCHINA,A.WLODAWER . 652 3 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28207.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 464 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 210 32.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 . 0 0.0 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 . 86 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.4 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 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 4 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 9 6 10 4 3 3 0 0 0 0 2 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 4 0 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 0 116 0, 0.0 144,-0.4 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 78.0 41.9 6.7 47.0 2 1 A G - 0 0 20 142,-0.1 2,-0.5 164,-0.1 164,-0.2 -0.568 360.0-142.1 -93.0 160.6 38.9 8.4 45.2 3 2 A D E -A 165 0A 70 162,-2.4 162,-2.8 -2,-0.2 2,-0.5 -0.994 27.4-159.7-114.2 130.4 35.9 10.6 46.3 4 3 A S E -A 164 0A 33 -2,-0.5 2,-0.4 160,-0.3 160,-0.3 -0.924 16.8-151.7-116.9 134.1 32.7 9.8 44.5 5 4 A V E -A 163 0A 9 158,-2.9 158,-2.4 -2,-0.5 2,-0.4 -0.832 31.2-122.2 -90.4 136.1 29.5 11.7 43.9 6 5 A T E -A 162 0A 58 -2,-0.4 2,-0.5 156,-0.2 12,-0.4 -0.680 24.0-150.0 -74.7 128.2 26.6 9.4 43.4 7 6 A L E -A 161 0A 2 154,-4.4 154,-2.9 -2,-0.4 2,-0.5 -0.888 3.2-150.7-101.5 135.6 24.9 9.9 40.1 8 7 A N E -F 16 0B 42 8,-3.1 8,-2.5 -2,-0.5 2,-0.6 -0.926 12.7-140.5-104.4 135.9 21.2 9.3 39.9 9 8 A D E -F 15 0B 14 -2,-0.5 2,-0.7 150,-0.3 6,-0.2 -0.831 10.0-162.0 -97.9 117.9 20.0 8.2 36.6 10 9 A V E >> S-F 14 0B 27 4,-2.8 3,-1.7 -2,-0.6 4,-1.4 -0.913 74.4 -40.7-101.0 110.5 16.7 9.4 35.2 11 10 A A T 34 S- 0 0 32 -2,-0.7 -1,-0.1 1,-0.3 4,-0.1 0.394 100.8 -77.2 62.3 2.6 15.3 7.3 32.4 12 11 A N T 34 S+ 0 0 12 2,-0.4 -1,-0.3 144,-0.1 3,-0.1 0.381 119.9 95.5 83.5 5.2 18.9 6.9 30.9 13 12 A V T <4 S+ 0 0 42 -3,-1.7 2,-0.3 1,-0.3 -2,-0.2 0.846 92.0 8.6 -90.3 -37.9 18.8 10.4 29.5 14 13 A M E < -F 10 0B 21 -4,-1.4 -4,-2.8 199,-0.1 2,-0.4 -0.993 55.0-155.0-149.1 150.8 20.5 12.2 32.3 15 14 A Y E -F 9 0B 13 -2,-0.3 17,-0.4 -6,-0.2 2,-0.4 -0.985 17.8-173.1-125.2 136.0 22.4 11.6 35.5 16 15 A Y E -F 8 0B 63 -8,-2.5 -8,-3.1 -2,-0.4 2,-0.2 -0.976 4.7-174.4-132.0 148.8 22.6 14.1 38.2 17 16 A G E -G 30 0C 0 13,-2.5 13,-2.8 -2,-0.4 2,-0.4 -0.775 28.1 -99.1-129.8 171.9 24.5 14.4 41.4 18 17 A E E +G 29 0C 92 -12,-0.4 71,-0.5 -2,-0.2 2,-0.3 -0.773 36.8 166.9 -99.4 141.4 24.6 16.7 44.4 19 18 A A E -G 28 0C 0 9,-2.2 9,-2.7 -2,-0.4 2,-0.3 -0.948 20.5-136.0-137.5 168.5 27.0 19.5 45.1 20 19 A Q E -GH 27 87C 33 67,-3.0 67,-2.3 -2,-0.3 2,-0.4 -0.830 8.9-165.6-120.2 152.4 27.2 22.4 47.6 21 20 A I E > +GH 26 86C 0 5,-2.0 5,-2.1 -2,-0.3 65,-0.2 -0.996 53.9 11.2-134.4 136.8 28.1 26.2 47.5 22 21 A G T > 5S- 0 0 1 63,-3.1 3,-1.3 -2,-0.4 -1,-0.1 0.217 85.1 -81.3 89.7 155.2 28.8 28.5 50.4 23 22 A D T 3 5S+ 0 0 77 1,-0.3 -1,-0.1 2,-0.1 39,-0.1 0.917 128.7 60.9 -59.5 -46.5 29.4 28.1 54.1 24 23 A N T 3 5S- 0 0 65 37,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.380 112.1-134.7 -61.5 8.4 25.6 27.8 54.8 25 24 A K T < 5 - 0 0 97 -3,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.809 25.7-163.3 37.6 68.8 26.3 24.9 52.5 26 25 A Q E < -G 21 0C 33 -5,-2.1 -5,-2.0 -4,-0.0 2,-0.2 -0.660 10.5-134.9 -78.5 138.9 23.4 25.1 50.0 27 26 A K E +G 20 0C 121 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.606 24.4 176.0 -99.9 148.8 22.7 22.1 48.0 28 27 A F E -G 19 0C 5 -9,-2.7 -9,-2.2 -2,-0.2 2,-0.5 -0.993 31.3-118.4-145.1 154.6 22.0 21.7 44.2 29 28 A A E -G 18 0C 16 -2,-0.3 87,-3.4 -11,-0.2 88,-2.5 -0.848 39.5-172.7 -89.9 124.4 21.5 19.0 41.6 30 29 A F E -Gi 17 117C 0 -13,-2.8 -13,-2.5 -2,-0.5 2,-0.5 -0.952 29.1-138.5-118.2 139.4 24.1 19.1 38.9 31 30 A I E - i 0 118C 19 86,-2.2 88,-2.7 -2,-0.4 2,-0.7 -0.832 28.7-139.6 -72.6 127.7 24.8 17.4 35.5 32 31 A F E - i 0 119C 4 -2,-0.5 2,-0.5 -17,-0.4 88,-0.2 -0.883 27.6-169.1 -96.5 118.1 28.5 16.6 35.6 33 32 A D E > - i 0 120C 21 86,-2.5 88,-2.5 -2,-0.7 3,-1.6 -0.892 30.3-174.3-130.3 99.6 29.5 17.4 32.1 34 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.4 1,-0.3 89,-0.1 0.628 86.2 69.9 -69.9 -14.3 32.9 16.6 30.4 35 34 A G T 3 S+ 0 0 13 152,-0.1 -1,-0.3 87,-0.1 2,-0.3 0.215 101.8 42.3 -90.4 16.9 31.8 18.6 27.4 36 35 A S < - 0 0 20 -3,-1.6 86,-2.1 83,-0.1 85,-0.6 -0.904 62.7-147.3-146.7-175.0 32.0 22.0 29.2 37 36 A A + 0 0 7 89,-0.3 2,-0.3 -2,-0.3 94,-0.2 0.153 64.5 72.5-146.0 15.4 34.3 23.9 31.6 38 37 A N S S- 0 0 2 89,-0.1 82,-2.2 88,-0.1 2,-0.6 -0.894 71.4-119.3-129.0 160.7 32.4 26.2 34.0 39 38 A L E -J 119 0C 0 57,-0.4 59,-3.4 -2,-0.3 2,-0.5 -0.921 31.2-168.5 -98.1 130.6 30.2 25.7 36.9 40 39 A W E +Jk 118 98C 32 78,-2.7 78,-1.5 -2,-0.6 59,-0.2 -0.985 10.3 171.8-117.7 120.3 26.7 27.1 36.2 41 40 A V E - k 0 99C 0 57,-2.4 59,-3.6 -2,-0.5 2,-0.2 -0.972 38.9-106.7-112.7 148.5 24.1 27.5 39.0 42 41 A P E - k 0 100C 3 0, 0.0 15,-3.0 0, 0.0 2,-0.2 -0.488 40.0-126.4 -64.2 136.1 20.8 29.3 38.7 43 42 A S B > -n 57 0D 1 57,-3.0 3,-2.1 13,-0.2 15,-0.2 -0.547 11.8-122.9 -83.0 148.3 20.8 32.7 40.5 44 43 A A T 3 S+ 0 0 47 13,-2.2 14,-0.1 1,-0.3 -1,-0.1 0.810 117.7 56.5 -57.8 -29.1 18.3 33.9 43.2 45 44 A Q T 3 S+ 0 0 134 12,-0.2 2,-0.4 55,-0.0 -1,-0.3 -0.089 78.7 120.0 -96.0 32.5 17.8 36.8 40.8 46 45 A a < + 0 0 7 -3,-2.1 56,-0.1 1,-0.1 55,-0.1 -0.846 35.3 175.7 -86.5 136.9 16.8 34.4 37.9 47 46 A N + 0 0 134 54,-0.9 3,-0.1 -2,-0.4 -1,-0.1 0.656 32.7 115.8-111.2 -27.7 13.3 35.2 36.8 48 47 A T S >> S- 0 0 29 53,-0.5 4,-0.8 1,-0.2 3,-0.8 0.149 77.6 -94.1 -63.9 161.9 12.6 32.9 33.8 49 48 A I T 34 S+ 0 0 137 1,-0.2 -1,-0.2 2,-0.2 62,-0.1 -0.674 120.2 40.2 -71.6 114.7 10.2 30.1 33.3 50 49 A G T >4 S+ 0 0 6 -2,-0.6 3,-1.1 -3,-0.1 -1,-0.2 -0.434 104.7 65.3 132.6 -57.4 12.4 27.2 34.2 51 50 A a G X4 S+ 0 0 0 -3,-0.8 3,-1.9 1,-0.2 -2,-0.2 0.696 81.9 82.2 -70.0 -17.0 14.1 28.9 37.2 52 51 A K G 3< S+ 0 0 157 -4,-0.8 -1,-0.2 1,-0.3 -3,-0.1 0.533 98.5 34.7 -78.5 -7.5 10.9 29.0 39.1 53 52 A T G < S+ 0 0 117 -3,-1.1 -1,-0.3 2,-0.1 -2,-0.1 0.106 102.8 100.0-120.9 17.9 11.0 25.5 40.4 54 53 A K S < S- 0 0 26 -3,-1.9 2,-0.8 62,-0.1 62,-0.1 -0.377 83.4 -99.6 -99.1 175.6 14.8 25.2 40.8 55 54 A N - 0 0 88 -26,-0.1 2,-0.5 -2,-0.1 -26,-0.1 -0.914 46.9-157.6 -89.8 114.2 17.2 25.4 43.6 56 55 A L - 0 0 55 -2,-0.8 -13,-0.2 -15,-0.1 2,-0.2 -0.886 13.0-124.0-105.4 124.8 18.5 29.0 43.2 57 56 A Y B -n 43 0D 0 -15,-3.0 -13,-2.2 -2,-0.5 2,-0.6 -0.384 20.9-161.3 -70.9 131.9 21.9 30.1 44.7 58 57 A D > - 0 0 39 1,-0.2 3,-2.9 -15,-0.2 4,-0.4 -0.788 11.2-171.3-123.6 91.0 21.6 33.1 47.0 59 58 A S G > S+ 0 0 18 -2,-0.6 3,-2.1 1,-0.3 6,-0.3 0.823 81.9 72.0 -46.3 -41.8 25.0 34.8 47.5 60 59 A N G 3 S+ 0 0 144 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.630 97.6 49.1 -44.7 -25.4 23.3 36.9 50.3 61 60 A K G < S+ 0 0 136 -3,-2.9 2,-0.6 1,-0.1 -1,-0.3 0.569 94.1 80.0 -99.2 -12.4 23.2 33.9 52.6 62 61 A S X - 0 0 6 -3,-2.1 3,-1.4 -4,-0.4 -40,-0.1 -0.888 60.0-160.1-106.6 119.2 26.8 32.7 52.3 63 62 A K T 3 S+ 0 0 187 -2,-0.6 -1,-0.1 1,-0.3 -3,-0.0 0.712 92.4 56.9 -73.9 -17.1 29.3 34.5 54.3 64 63 A T T 3 S+ 0 0 64 21,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.362 78.0 125.4 -97.1 3.7 32.2 33.3 52.1 65 64 A Y < - 0 0 66 -3,-1.4 2,-0.5 -6,-0.3 19,-0.2 -0.410 42.3-165.0 -55.1 128.1 30.6 34.8 48.9 66 65 A E E -L 83 0C 118 17,-2.2 17,-2.7 -2,-0.2 2,-0.1 -0.974 19.1-124.4-127.8 121.7 32.9 37.0 47.0 67 66 A K E +L 82 0C 161 -2,-0.5 15,-0.2 15,-0.2 17,-0.0 -0.338 40.3 154.7 -66.8 126.7 31.4 39.3 44.3 68 67 A D E - 0 0 42 13,-0.7 14,-0.2 -2,-0.1 -1,-0.2 0.702 15.1-176.1-112.9 -64.6 32.7 39.2 40.8 69 68 A G E + 0 0 36 12,-2.6 2,-0.2 1,-0.3 13,-0.1 0.355 20.5 154.8 87.2 -4.5 30.0 40.4 38.4 70 69 A T E - 0 0 80 1,-0.1 11,-2.3 10,-0.1 -1,-0.3 -0.407 47.7-117.5 -58.0 123.8 31.8 39.9 35.1 71 70 A K E -L 80 0C 188 9,-0.2 2,-0.3 -2,-0.2 9,-0.2 -0.467 36.7-174.8 -71.9 132.7 29.1 39.4 32.4 72 71 A V E L 79 0C 10 7,-2.0 7,-1.3 -2,-0.2 -1,-0.0 -0.840 360.0 360.0-123.9 162.7 29.1 36.0 30.7 73 72 A E 0 0 151 -2,-0.3 5,-0.2 5,-0.2 -2,-0.0 -0.605 360.0 360.0-166.9 360.0 27.1 34.5 27.8 74 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 75 78 A G 0 0 109 0, 0.0 300,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 113.7 24.7 29.5 22.8 76 79 A T + 0 0 21 1,-0.3 28,-0.6 29,-0.0 2,-0.5 0.574 360.0 119.3 123.5 28.2 22.2 31.8 24.7 77 80 A V E - M 0 103C 8 27,-0.2 -1,-0.3 28,-0.2 2,-0.3 -0.950 41.7-172.1-111.6 130.9 22.6 31.3 28.5 78 81 A S E + M 0 102C 27 24,-1.5 23,-2.6 -2,-0.5 24,-1.9 -0.931 21.3 105.3-136.8 156.0 23.6 34.3 30.5 79 82 A G E -LM 72 100C 8 -7,-1.3 -7,-2.0 -2,-0.3 2,-0.3 -0.865 52.0 -77.2-177.2-149.6 24.6 35.6 33.9 80 83 A F E -LM 71 99C 29 19,-1.8 19,-2.7 -9,-0.2 -9,-0.2 -0.992 39.6-102.9-142.6 148.5 27.6 37.0 35.9 81 84 A F E - M 0 98C 1 -11,-2.3 -12,-2.6 -2,-0.3 -13,-0.7 -0.266 35.7-179.2 -64.4 152.6 30.6 35.4 37.7 82 85 A S E -LM 67 97C 0 15,-2.3 15,-1.8 -14,-0.2 2,-0.3 -0.976 18.7-139.2-148.3 154.0 30.8 34.9 41.4 83 86 A K E +LM 66 96C 66 -17,-2.7 -17,-2.2 -2,-0.3 2,-0.3 -0.859 40.0 127.9-110.0 151.7 33.4 33.5 43.8 84 87 A D E - M 0 95C 7 11,-1.4 11,-2.7 -2,-0.3 2,-0.5 -0.884 61.8 -75.7 178.9 171.0 32.5 31.3 46.8 85 88 A I E - M 0 94C 50 -2,-0.3 -63,-3.1 9,-0.2 2,-0.4 -0.728 42.9-158.2 -85.6 128.5 33.6 27.9 48.2 86 89 A V E -HM 21 93C 1 7,-3.0 7,-3.2 -2,-0.5 2,-0.5 -0.832 2.1-157.9 -97.0 139.0 32.3 24.9 46.3 87 90 A T E +HM 20 92C 2 -67,-2.3 -67,-3.0 -2,-0.4 2,-0.4 -0.990 16.7 169.0-113.0 123.5 32.0 21.5 48.0 88 91 A I E > S- M 0 91C 4 3,-3.2 3,-2.0 -2,-0.5 -69,-0.1 -0.999 76.6 -7.5-123.7 128.9 31.9 18.4 45.7 89 92 A A T 3 S- 0 0 10 -71,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.940 128.4 -59.8 51.2 55.9 32.3 15.0 47.3 90 93 A N T 3 S+ 0 0 142 1,-0.2 2,-0.5 -3,-0.1 -1,-0.3 0.589 112.0 125.5 38.9 19.8 33.1 16.6 50.6 91 94 A L E < - 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