==== 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 ISOMERASE/IMMUNOSUPPRESSANT 14-OCT-99 1QNG . COMPND 2 MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR M.R.PETERSON,D.R.HALL,W.N.HUNTER . 181 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8058.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 116 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 51 28.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 0.6 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 . 18 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 1 3 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 0 0 0 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 2 A S 0 0 142 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-163.8 36.8 32.8 -35.0 2 3 A K + 0 0 172 2,-0.1 2,-0.4 1,-0.0 0, 0.0 0.933 360.0 53.4 -63.0 -48.4 37.4 34.9 -31.9 3 4 A R S S- 0 0 56 23,-0.1 22,-0.1 22,-0.1 2,-0.1 -0.728 88.1-123.2 -94.0 139.1 34.0 36.6 -32.1 4 5 A S - 0 0 26 -2,-0.4 20,-2.6 20,-0.3 2,-0.5 -0.407 15.7-144.6 -77.3 154.3 30.8 34.6 -32.2 5 6 A K E +A 23 0A 50 165,-0.5 165,-3.2 18,-0.2 2,-0.3 -0.988 26.0 167.2-122.8 123.8 28.3 35.1 -35.0 6 7 A V E -AB 22 169A 0 16,-1.8 16,-3.5 -2,-0.5 2,-0.3 -0.876 13.5-154.9-132.3 165.6 24.5 34.8 -34.2 7 8 A F E -AB 21 168A 16 161,-2.3 161,-1.5 -2,-0.3 2,-0.4 -0.975 12.1-153.9-146.1 158.6 21.3 35.6 -36.0 8 9 A F E -AB 20 167A 0 12,-2.3 12,-3.0 -2,-0.3 2,-0.6 -0.989 13.0-149.3-127.2 134.1 17.6 36.4 -35.7 9 10 A D E -AB 19 166A 23 157,-3.0 156,-1.8 -2,-0.4 157,-1.1 -0.946 28.1-148.6-102.1 124.5 14.9 35.7 -38.3 10 11 A I E -AB 18 164A 0 8,-3.0 7,-3.9 -2,-0.6 8,-0.9 -0.837 16.4-165.9-106.3 132.8 12.3 38.4 -37.9 11 12 A S E -AB 16 163A 10 152,-3.4 152,-2.7 -2,-0.4 2,-0.5 -0.936 5.7-168.8-112.7 131.2 8.6 38.3 -38.5 12 13 A I E S- B 0 162A 16 3,-3.2 3,-0.4 -2,-0.4 150,-0.2 -0.984 75.7 -11.8-123.4 122.9 6.6 41.6 -38.7 13 14 A D S S- 0 0 84 148,-3.0 -1,-0.2 -2,-0.5 149,-0.1 0.892 131.1 -55.0 55.5 40.8 2.8 41.5 -38.7 14 15 A N S S+ 0 0 150 147,-0.5 2,-0.4 1,-0.2 -1,-0.2 0.841 119.7 109.2 61.7 38.0 3.0 37.7 -39.2 15 16 A S S S- 0 0 76 -3,-0.4 -3,-3.2 0, 0.0 -1,-0.2 -0.981 77.7-105.1-144.9 127.2 5.2 38.1 -42.3 16 17 A N E -A 11 0A 119 -2,-0.4 -5,-0.3 -5,-0.3 3,-0.1 -0.241 31.4-178.7 -53.6 132.1 8.9 37.3 -42.6 17 18 A A E - 0 0 20 -7,-3.9 2,-0.2 1,-0.4 -6,-0.2 0.511 47.2-101.3-109.1 -11.8 11.0 40.5 -42.7 18 19 A G E -A 10 0A 18 -8,-0.9 -8,-3.0 126,-0.1 -1,-0.4 -0.718 43.5 -53.7 123.0-174.1 14.4 38.8 -43.1 19 20 A R E -A 9 0A 88 -10,-0.2 2,-0.5 -2,-0.2 -10,-0.2 -0.857 31.4-155.3-112.1 142.2 17.4 37.8 -41.1 20 21 A I E -A 8 0A 0 -12,-3.0 -12,-2.3 -2,-0.4 2,-0.5 -0.971 12.3-160.7-114.3 123.6 19.6 39.9 -38.8 21 22 A I E -AC 7 140A 23 119,-3.0 118,-3.0 -2,-0.5 119,-1.3 -0.923 8.4-161.5-109.4 127.7 23.2 38.7 -38.4 22 23 A F E -AC 6 138A 0 -16,-3.5 -16,-1.8 -2,-0.5 2,-0.5 -0.807 15.5-149.6-110.7 148.8 25.2 39.9 -35.4 23 24 A E E -AC 5 137A 35 114,-2.6 114,-1.8 -2,-0.3 2,-0.4 -0.975 23.5-146.5-112.1 121.2 28.9 39.9 -34.6 24 25 A L E - C 0 136A 0 -20,-2.6 2,-2.1 -2,-0.5 112,-0.3 -0.741 14.7-129.5 -93.1 137.7 29.4 39.6 -30.8 25 26 A F >> + 0 0 3 110,-2.9 4,-2.8 -2,-0.4 3,-2.3 -0.313 46.6 156.8 -80.8 55.9 32.4 41.4 -29.2 26 27 A S T 34 + 0 0 24 -2,-2.1 -1,-0.2 1,-0.3 -23,-0.1 0.732 69.2 58.2 -52.4 -27.5 33.4 38.1 -27.4 27 28 A D T 34 S+ 0 0 77 -3,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.633 116.4 31.4 -80.0 -16.7 36.9 39.5 -27.1 28 29 A I T <4 S+ 0 0 40 -3,-2.3 -2,-0.2 1,-0.1 67,-0.1 0.764 135.2 20.6-108.4 -43.9 35.8 42.6 -25.2 29 30 A T X + 0 0 1 -4,-2.8 4,-2.6 106,-0.1 5,-0.2 -0.605 68.6 165.2-128.7 72.1 32.8 41.4 -23.2 30 31 A P H > S+ 0 0 70 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.896 76.1 46.9 -54.6 -49.2 33.1 37.6 -23.0 31 32 A R H > S+ 0 0 95 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.939 115.4 45.7 -61.2 -47.8 30.5 37.1 -20.2 32 33 A T H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.914 115.4 46.0 -61.7 -45.5 27.9 39.4 -21.8 33 34 A C H X S+ 0 0 2 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.879 108.6 55.6 -66.7 -39.2 28.4 37.9 -25.2 34 35 A E H X S+ 0 0 67 -4,-2.5 4,-2.9 -5,-0.2 5,-0.2 0.898 106.0 52.8 -60.6 -40.8 28.3 34.3 -24.0 35 36 A N H X S+ 0 0 0 -4,-1.8 4,-1.8 -5,-0.2 -1,-0.2 0.948 113.2 42.7 -59.3 -49.4 24.9 35.0 -22.4 36 37 A F H X S+ 0 0 0 -4,-1.7 4,-1.0 2,-0.2 -2,-0.2 0.912 114.3 50.7 -64.2 -44.8 23.5 36.3 -25.6 37 38 A R H >X S+ 0 0 24 -4,-3.1 4,-1.2 1,-0.2 3,-0.7 0.919 111.3 48.3 -59.6 -45.4 25.0 33.6 -27.7 38 39 A A H 3X>S+ 0 0 0 -4,-2.9 4,-1.4 1,-0.2 5,-1.0 0.832 107.6 55.5 -65.8 -31.9 23.6 30.9 -25.4 39 40 A L H 3<5S+ 0 0 0 -4,-1.8 15,-2.8 -5,-0.2 16,-0.4 0.716 104.9 54.4 -74.0 -18.4 20.2 32.5 -25.5 40 41 A C H <<5S+ 0 0 0 -4,-1.0 -1,-0.2 -3,-0.7 -2,-0.2 0.800 115.5 37.2 -82.4 -30.2 20.2 32.3 -29.3 41 42 A T H <5S- 0 0 47 -4,-1.2 -2,-0.2 127,-0.2 -1,-0.2 0.591 98.6-137.0 -94.9 -14.5 20.9 28.5 -29.2 42 43 A G T <5 + 0 0 8 -4,-1.4 -3,-0.2 -5,-0.2 11,-0.1 0.769 54.5 143.4 62.9 28.4 18.7 27.8 -26.2 43 44 A E < + 0 0 104 -5,-1.0 2,-0.3 8,-0.1 -4,-0.1 0.621 48.4 72.1 -75.8 -13.9 21.3 25.5 -24.8 44 45 A K E S-I 52 0B 83 8,-0.5 8,-1.7 -6,-0.4 2,-0.4 -0.783 72.5-134.1-108.1 150.6 20.7 26.5 -21.1 45 46 A I E -I 51 0B 113 -2,-0.3 6,-0.3 6,-0.3 5,-0.1 -0.844 24.1-145.1-100.2 133.3 17.9 25.7 -18.7 46 47 A G > - 0 0 16 4,-3.3 3,-0.9 -2,-0.4 -1,-0.1 0.012 33.0 -88.2 -84.2-167.5 16.4 28.5 -16.7 47 48 A S T 3 S+ 0 0 104 1,-0.2 4,-0.1 2,-0.1 -1,-0.1 0.576 123.5 57.7 -79.6 -10.7 15.0 28.7 -13.1 48 49 A R T 3 S- 0 0 75 2,-0.3 -1,-0.2 0, 0.0 3,-0.1 0.289 118.8-105.8-101.9 7.7 11.5 27.9 -14.4 49 50 A G S < S+ 0 0 57 -3,-0.9 2,-0.3 1,-0.3 -2,-0.1 0.340 87.4 110.9 86.9 -7.9 12.6 24.6 -16.0 50 51 A K S S- 0 0 159 -5,-0.1 -4,-3.3 1,-0.0 2,-0.4 -0.738 77.1-105.0 -99.7 149.1 12.4 25.9 -19.6 51 52 A N E -I 45 0B 83 -2,-0.3 -6,-0.3 -6,-0.3 2,-0.2 -0.602 38.0-113.8 -76.1 125.9 15.5 26.4 -21.7 52 53 A L E +I 44 0B 13 -8,-1.7 -8,-0.5 -2,-0.4 2,-0.3 -0.414 53.9 158.4 -59.2 122.3 16.4 30.1 -22.0 53 54 A H - 0 0 46 -2,-0.2 -13,-0.2 20,-0.1 -14,-0.1 -0.978 47.8-148.5-154.8 136.0 15.8 30.9 -25.7 54 55 A Y > + 0 0 0 -15,-2.8 3,-2.4 -2,-0.3 110,-0.2 0.641 65.4 119.7 -76.7 -14.0 15.2 34.1 -27.8 55 56 A K T 3 S+ 0 0 89 -16,-0.4 110,-0.2 1,-0.3 -2,-0.1 -0.324 86.6 3.0 -57.0 126.0 13.1 31.9 -30.2 56 57 A N T 3 S+ 0 0 112 108,-3.3 -1,-0.3 1,-0.3 109,-0.1 0.518 98.6 130.9 73.5 8.4 9.6 33.2 -30.4 57 58 A S < - 0 0 13 -3,-2.4 107,-2.4 107,-0.3 2,-0.3 -0.387 48.4-133.6 -80.6 169.2 10.3 36.1 -28.0 58 59 A I B -D 163 0A 61 14,-0.3 2,-0.9 105,-0.2 13,-0.7 -0.791 14.4-112.9-126.7 168.9 9.2 39.6 -29.2 59 60 A F + 0 0 2 103,-2.4 103,-0.3 -2,-0.3 11,-0.2 -0.882 37.2 176.1 -98.9 101.4 10.3 43.2 -29.5 60 61 A H + 0 0 25 -2,-0.9 98,-0.5 9,-0.3 2,-0.4 0.589 62.8 42.3 -84.2 -14.7 8.0 44.8 -26.9 61 62 A R E +E 69 0A 18 8,-1.6 8,-3.3 96,-0.1 2,-0.4 -0.915 58.7 162.7-142.6 113.7 9.4 48.3 -27.2 62 63 A I E -E 68 0A 0 94,-2.2 91,-2.3 -2,-0.4 94,-0.3 -0.989 9.7-176.5-132.4 123.5 10.4 50.2 -30.3 63 64 A I E >> -E 67 0A 18 4,-2.2 4,-1.3 -2,-0.4 3,-1.1 -0.958 32.3-118.7-122.0 110.9 10.8 54.0 -30.5 64 65 A P T 34 S+ 0 0 46 0, 0.0 86,-0.1 0, 0.0 58,-0.0 -0.105 96.6 14.2 -47.7 140.5 11.6 55.4 -34.0 65 66 A Q T 34 S+ 0 0 155 1,-0.2 56,-0.0 57,-0.1 58,-0.0 0.785 127.5 57.8 61.3 29.5 15.0 57.1 -34.2 66 67 A F T <4 S- 0 0 1 -3,-1.1 56,-2.4 54,-0.1 57,-0.8 0.232 103.6 -55.5-144.4 -76.8 16.1 55.7 -30.9 67 68 A M E < -EF 63 121A 0 -4,-1.3 -4,-2.2 54,-0.2 2,-0.5 -0.994 29.0-114.6-169.9 169.1 16.1 51.9 -30.7 68 69 A C E -EF 62 120A 0 52,-2.0 52,-2.4 -2,-0.3 2,-0.4 -0.981 34.8-162.3-115.8 123.2 14.4 48.5 -30.9 69 70 A Q E +EF 61 119A 0 -8,-3.3 -8,-1.6 -2,-0.5 -9,-0.3 -0.892 24.4 130.0-114.4 138.8 14.1 46.6 -27.6 70 71 A G E + F 0 118A 0 48,-2.5 48,-1.8 -2,-0.4 -11,-0.2 -0.770 20.2 104.6-155.8-160.9 13.4 42.9 -26.9 71 72 A G + 0 0 0 -13,-0.7 2,-2.3 46,-0.3 11,-0.4 0.496 36.4 138.6 91.0 1.6 14.7 39.9 -25.0 72 73 A D > + 0 0 3 -14,-0.5 4,-1.5 1,-0.2 -14,-0.3 -0.568 22.6 170.0 -80.9 81.5 12.1 39.7 -22.2 73 74 A I T 4 + 0 0 42 -2,-2.3 -1,-0.2 1,-0.2 -20,-0.1 0.406 69.8 44.1 -74.7 1.2 11.9 35.9 -22.6 74 75 A T T 4 S+ 0 0 69 -3,-0.1 -1,-0.2 -22,-0.0 -2,-0.1 0.765 132.9 8.0-111.2 -44.3 9.8 35.5 -19.4 75 76 A N T 4 S- 0 0 88 0, 0.0 -2,-0.2 0, 0.0 4,-0.1 0.559 78.2-143.5-115.7 -12.8 7.1 38.2 -19.6 76 77 A G S < S+ 0 0 24 -4,-1.5 -3,-0.1 1,-0.1 -5,-0.0 0.685 84.0 79.1 57.7 20.7 7.5 39.7 -23.1 77 78 A N S S- 0 0 96 -7,-0.0 101,-0.2 -16,-0.0 -1,-0.1 0.316 111.8 -94.3-137.0 4.6 6.7 43.2 -21.8 78 79 A G S S+ 0 0 0 99,-0.1 101,-0.1 -6,-0.1 39,-0.1 0.105 105.8 93.2 103.3 -21.7 9.9 44.4 -20.2 79 80 A S S S+ 0 0 59 99,-0.1 98,-0.1 98,-0.1 2,-0.1 0.657 87.2 43.8 -79.5 -15.0 9.2 43.4 -16.6 80 81 A G + 0 0 1 -8,-0.0 37,-0.2 98,-0.0 36,-0.2 -0.098 55.0 134.3-110.2-152.7 10.9 40.0 -17.0 81 82 A G - 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