==== 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 1QNH . COMPND 2 MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR M.R.PETERSON,D.R.HALL,W.N.HUNTER . 361 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14917.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 236 65.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 104 28.8 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 . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 2 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 . 40 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 7 1 6 4 0 0 2 1 1 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 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 3 A K 0 0 185 0, 0.0 2,-0.1 0, 0.0 24,-0.0 0.000 360.0 360.0 360.0 -35.2 3.9 59.5 7.4 2 4 A R - 0 0 95 23,-0.1 2,-0.2 22,-0.1 22,-0.1 -0.425 360.0-160.0 -70.6 142.0 6.0 58.6 10.4 3 5 A S - 0 0 32 20,-0.5 20,-3.2 -2,-0.1 2,-0.3 -0.686 6.4-132.0-116.5 171.8 4.7 55.7 12.6 4 6 A K E +A 22 0A 29 165,-0.5 165,-2.3 18,-0.2 2,-0.3 -0.949 18.7 179.0-130.0 148.4 5.3 54.7 16.2 5 7 A V E -AB 21 168A 0 16,-2.0 16,-3.1 -2,-0.3 2,-0.3 -0.869 12.4-145.6-137.1 169.5 6.1 51.4 17.9 6 8 A F E -AB 20 167A 19 161,-2.5 161,-1.3 -2,-0.3 2,-0.4 -0.964 7.3-155.6-141.9 159.4 6.9 50.3 21.5 7 9 A F E -AB 19 166A 0 12,-2.2 12,-2.7 -2,-0.3 2,-0.5 -0.989 10.7-150.9-129.7 138.0 8.9 47.9 23.6 8 10 A D E -AB 18 165A 17 157,-2.7 156,-1.9 -2,-0.4 157,-1.0 -0.965 24.7-152.0-107.7 126.2 8.0 46.7 27.1 9 11 A I E -AB 17 163A 0 8,-3.0 7,-3.7 -2,-0.5 8,-1.2 -0.848 15.7-174.4-108.7 137.6 11.2 45.9 28.9 10 12 A S E -AB 15 162A 14 152,-2.5 152,-2.6 -2,-0.4 2,-0.5 -0.953 11.4-156.2-125.3 145.0 11.8 43.4 31.7 11 13 A I E > S-AB 14 161A 21 3,-3.2 3,-1.8 -2,-0.4 150,-0.2 -0.977 83.3 -21.0-122.4 113.1 15.0 42.9 33.7 12 14 A D T 3 S- 0 0 87 148,-2.5 -1,-0.2 -2,-0.5 149,-0.1 0.938 130.4 -48.2 50.3 52.6 15.2 39.4 35.3 13 15 A N T 3 S+ 0 0 101 147,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.408 116.7 115.8 71.9 -1.2 11.4 39.0 35.0 14 16 A S E < S-A 11 0A 81 -3,-1.8 -3,-3.2 2,-0.0 -1,-0.2 -0.885 71.1-118.5-103.6 126.4 10.7 42.4 36.5 15 17 A N E -A 10 0A 109 -2,-0.5 -5,-0.3 -5,-0.3 3,-0.1 -0.398 28.5-178.6 -63.2 127.5 9.0 45.0 34.3 16 18 A A E - 0 0 33 -7,-3.7 2,-0.3 1,-0.4 -6,-0.2 0.621 48.6 -94.5-101.0 -18.7 11.2 48.0 33.9 17 19 A G E -A 9 0A 14 -8,-1.2 -8,-3.0 2,-0.0 -1,-0.4 -0.832 41.8 -61.1 136.0-174.3 8.8 50.1 31.8 18 20 A R E -A 8 0A 92 -2,-0.3 2,-0.4 -10,-0.2 125,-0.2 -0.894 29.2-158.8-117.9 144.0 7.8 51.0 28.2 19 21 A I E -A 7 0A 0 -12,-2.7 -12,-2.2 -2,-0.4 2,-0.5 -0.979 8.0-159.7-120.5 128.2 9.8 52.7 25.4 20 22 A I E -AC 6 139A 1 119,-2.9 118,-2.7 -2,-0.4 119,-1.5 -0.935 8.9-163.4-112.8 130.7 8.0 54.4 22.6 21 23 A F E -AC 5 137A 0 -16,-3.1 -16,-2.0 -2,-0.5 2,-0.5 -0.895 13.4-149.2-115.4 142.2 9.8 55.0 19.3 22 24 A E E -AC 4 136A 39 114,-2.7 114,-2.2 -2,-0.4 2,-0.4 -0.936 22.5-142.8-106.1 129.4 8.9 57.3 16.4 23 25 A L E - C 0 135A 0 -20,-3.2 2,-2.1 -2,-0.5 -20,-0.5 -0.779 12.3-131.4 -97.1 135.6 10.2 55.9 13.1 24 26 A F >> + 0 0 10 110,-2.6 4,-2.5 -2,-0.4 3,-2.3 -0.316 46.0 156.3 -80.1 56.4 11.6 58.2 10.4 25 27 A S T 34 + 0 0 8 -2,-2.1 -1,-0.2 1,-0.3 8,-0.1 0.733 67.1 60.5 -53.6 -28.7 9.4 56.5 7.8 26 28 A D T 34 S+ 0 0 76 -3,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.598 115.1 32.2 -77.5 -13.5 9.6 59.6 5.6 27 29 A I T <4 S+ 0 0 50 -3,-2.3 -2,-0.2 107,-0.1 -1,-0.1 0.747 136.9 17.4-111.5 -39.6 13.4 59.4 5.3 28 30 A T X + 0 0 0 -4,-2.5 4,-2.7 106,-0.1 5,-0.2 -0.586 68.0 163.7-135.4 69.8 14.1 55.6 5.4 29 31 A P H > S+ 0 0 59 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.882 77.0 50.0 -55.5 -43.2 10.8 53.9 4.6 30 32 A R H > S+ 0 0 100 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.950 113.4 43.7 -64.2 -49.7 12.4 50.6 3.8 31 33 A T H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.905 116.5 47.8 -63.6 -41.9 14.5 50.4 7.0 32 34 A C H X S+ 0 0 1 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.899 107.1 55.6 -66.7 -40.8 11.6 51.6 9.2 33 35 A E H X S+ 0 0 71 -4,-2.5 4,-2.8 -5,-0.2 -1,-0.2 0.892 105.9 52.9 -59.2 -40.2 9.1 49.1 7.6 34 36 A N H X S+ 0 0 0 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.960 111.7 44.8 -59.4 -50.9 11.4 46.3 8.5 35 37 A F H X S+ 0 0 0 -4,-1.7 4,-1.2 2,-0.2 -2,-0.2 0.911 113.1 50.6 -60.1 -45.1 11.6 47.4 12.2 36 38 A R H >X S+ 0 0 27 -4,-2.9 4,-1.7 1,-0.2 3,-0.9 0.949 110.4 49.3 -58.3 -50.6 7.8 48.0 12.3 37 39 A A H 3X>S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.3 5,-0.8 0.838 108.7 53.3 -59.1 -34.3 7.1 44.5 10.9 38 40 A L H 3<5S+ 0 0 0 -4,-1.9 15,-2.5 1,-0.2 16,-0.4 0.720 106.6 53.5 -74.9 -20.4 9.5 43.0 13.4 39 41 A C H <<5S+ 0 0 0 -4,-1.2 -2,-0.2 -3,-0.9 -1,-0.2 0.832 115.9 38.0 -80.4 -34.3 7.6 44.7 16.2 40 42 A T H <5S- 0 0 41 -4,-1.7 -2,-0.2 127,-0.2 -3,-0.2 0.780 96.6-140.1 -86.6 -28.0 4.3 43.3 15.1 41 43 A G T <5 + 0 0 6 -4,-2.3 -3,-0.2 -5,-0.2 -4,-0.1 0.683 53.5 141.5 75.9 19.5 5.6 39.9 14.1 42 44 A E < + 0 0 93 -5,-0.8 2,-0.3 8,-0.1 -4,-0.1 0.597 48.0 78.1 -69.3 -14.5 3.4 39.7 11.0 43 45 A K E S-I 51 0B 94 8,-0.5 8,-2.4 -6,-0.5 2,-0.4 -0.751 73.9-130.9-104.3 148.9 6.1 38.1 8.8 44 46 A I E -I 50 0B 105 -2,-0.3 6,-0.3 6,-0.3 5,-0.1 -0.796 28.2-138.4 -95.2 132.4 7.2 34.5 8.6 45 47 A G - 0 0 11 4,-3.2 -1,-0.1 -2,-0.4 38,-0.1 -0.139 32.9 -85.3 -84.5-179.7 11.0 33.9 8.7 46 48 A S S S+ 0 0 102 2,-0.1 -1,-0.1 39,-0.0 4,-0.1 0.800 123.9 45.4 -52.7 -33.3 13.4 31.7 6.8 47 49 A R S S- 0 0 214 2,-0.2 -3,-0.0 1,-0.0 3,-0.0 0.596 117.7 -89.6 -79.0-122.0 12.5 29.0 9.3 48 50 A G S S+ 0 0 52 2,-0.1 2,-0.2 -4,-0.0 -2,-0.1 0.324 95.2 94.8-136.7 -2.4 8.8 28.6 10.1 49 51 A K S S- 0 0 58 1,-0.1 -4,-3.2 -5,-0.1 -2,-0.2 -0.574 81.5-100.7 -93.2 156.7 8.5 31.0 12.9 50 52 A N E -I 44 0B 88 -6,-0.3 2,-0.8 -2,-0.2 -6,-0.3 -0.497 34.4-113.0 -75.6 144.1 7.5 34.7 12.7 51 53 A L E +I 43 0B 11 -8,-2.4 -8,-0.5 -2,-0.2 2,-0.3 -0.707 58.2 156.2 -78.1 112.6 10.2 37.3 12.7 52 54 A H - 0 0 54 -2,-0.8 -13,-0.2 2,-0.1 -14,-0.1 -0.999 49.5-149.2-147.0 138.4 9.4 39.0 16.0 53 55 A Y > + 0 0 0 -15,-2.5 3,-2.4 -2,-0.3 110,-0.3 0.652 66.5 116.0 -78.2 -16.9 11.3 41.1 18.6 54 56 A K T 3 S+ 0 0 97 -16,-0.4 110,-0.2 1,-0.3 -2,-0.1 -0.306 85.2 9.4 -56.9 133.1 9.1 39.7 21.3 55 57 A N T 3 S+ 0 0 112 108,-3.4 -1,-0.3 1,-0.3 109,-0.1 0.469 99.3 127.8 74.2 3.0 11.2 37.7 23.8 56 58 A S < - 0 0 12 -3,-2.4 107,-2.4 107,-0.4 -1,-0.3 -0.476 48.8-136.8 -84.4 163.6 14.4 38.8 22.2 57 59 A I B -D 162 0A 58 14,-0.3 2,-0.9 105,-0.2 13,-0.7 -0.744 16.4-113.6-121.6 168.2 17.1 40.3 24.4 58 60 A F + 0 0 3 103,-2.0 103,-0.4 -2,-0.2 11,-0.3 -0.888 36.2 179.2 -97.4 103.2 19.7 43.1 24.6 59 61 A H + 0 0 34 -2,-0.9 98,-0.4 9,-0.4 2,-0.4 0.558 63.3 39.4 -86.2 -9.9 22.9 41.1 24.4 60 62 A R E +E 68 0A 24 8,-1.5 8,-3.3 96,-0.1 2,-0.4 -0.934 59.3 168.1-146.7 118.5 25.3 44.0 24.5 61 63 A I E -E 67 0A 0 94,-1.7 91,-1.6 -2,-0.4 94,-0.3 -0.966 8.3-174.3-134.8 118.1 25.1 47.2 26.6 62 64 A I E >> -E 66 0A 17 4,-2.4 3,-1.5 -2,-0.4 4,-1.3 -0.938 28.8-122.0-116.0 113.1 28.0 49.6 27.0 63 65 A P T 34 S+ 0 0 36 0, 0.0 86,-0.0 0, 0.0 3,-0.0 -0.164 96.2 15.1 -51.0 139.7 27.4 52.5 29.5 64 66 A Q T 34 S+ 0 0 152 1,-0.2 56,-0.0 57,-0.1 58,-0.0 0.698 129.3 56.4 66.6 19.3 27.8 56.0 27.9 65 67 A F T <4 S- 0 0 2 -3,-1.5 56,-2.7 1,-0.1 57,-0.8 0.349 101.8 -54.4-138.1 -80.2 27.6 54.4 24.5 66 68 A M E < -EF 62 120A 0 -4,-1.3 -4,-2.4 54,-0.3 2,-0.5 -0.992 28.5-117.3-167.1 168.0 24.6 52.3 23.4 67 69 A C E -EF 61 119A 0 52,-1.9 52,-2.1 -2,-0.3 2,-0.4 -0.979 32.0-161.4-115.8 127.0 22.3 49.4 24.0 68 70 A Q E +EF 60 118A 1 -8,-3.3 -8,-1.5 -2,-0.5 -9,-0.4 -0.915 25.5 131.5-115.9 137.1 22.3 46.7 21.3 69 71 A G E + F 0 117A 0 48,-2.1 48,-2.0 -2,-0.4 -11,-0.2 -0.794 20.6 102.7-155.4-163.2 19.7 44.0 20.7 70 72 A G + 0 0 0 -13,-0.7 2,-2.2 46,-0.3 3,-0.1 0.488 36.0 139.3 93.1 1.5 17.6 42.5 17.9 71 73 A D > + 0 0 6 -14,-0.5 4,-1.2 1,-0.2 -14,-0.3 -0.574 21.1 168.4 -80.3 82.3 19.5 39.2 17.3 72 74 A I T 4 + 0 0 42 -2,-2.2 -1,-0.2 1,-0.2 -20,-0.1 0.548 69.2 43.2 -74.5 -7.4 16.2 37.3 16.9 73 75 A T T 4 S+ 0 0 64 -3,-0.1 -1,-0.2 -22,-0.0 -2,-0.1 0.818 132.4 8.6-105.9 -40.9 17.9 34.2 15.6 74 76 A N T 4 S- 0 0 87 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 0.549 78.2-144.3-117.6 -12.3 21.0 33.6 17.8 75 77 A G S < S+ 0 0 29 -4,-1.2 -3,-0.1 1,-0.1 -5,-0.0 0.683 81.5 82.3 55.9 23.5 20.7 36.1 20.6 76 78 A N S S- 0 0 96 -7,-0.0 272,-0.2 -16,-0.0 -1,-0.1 0.326 110.7 -93.7-135.6 3.3 24.4 36.7 20.8 77 79 A G S S+ 0 0 0 270,-0.1 272,-0.1 -6,-0.1 39,-0.1 0.275 107.0 90.8 101.0 -10.7 25.1 39.2 18.1 78 80 A S S S+ 0 0 55 269,-0.1 269,-0.1 270,-0.1 2,-0.0 0.644 83.9 51.0 -91.8 -15.2 26.0 36.7 15.3 79 81 A G + 0 0 0 -8,-0.0 36,-0.2 269,-0.0 37,-0.2 -0.019 51.2 133.8-104.3-153.3 22.5 36.3 13.9 80 82 A G - 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