==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/IMMUNOSUPPRESSANT 08-MAR-13 4JJM . COMPND 2 MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CITRUS SINENSIS; . AUTHOR B.M.CAMPOS,A.L.B.AMBROSIO,T.A.C.B.SOUZA,J.A.R.G.BARBOSA,C.E. . 361 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14003.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 227 62.9 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 . 100 27.7 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 . 2 0.6 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 . 31 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 8.0 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 1 1 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 . 6 0 5 5 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 N 0 0 78 0, 0.0 22,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 134.0 -14.1 59.1 22.4 2 4 A P - 0 0 24 0, 0.0 20,-2.7 0, 0.0 2,-0.4 -0.357 360.0-146.0 -70.4 152.0 -16.1 55.8 22.7 3 5 A K E -A 21 0A 74 167,-2.1 166,-3.9 18,-0.2 167,-1.5 -0.988 17.9-177.4-121.9 126.0 -15.1 52.7 20.7 4 6 A V E -AB 20 168A 0 16,-2.8 16,-3.4 -2,-0.4 2,-0.3 -0.731 7.6-151.0-117.9 169.3 -17.8 50.3 19.4 5 7 A F E -AB 19 167A 21 162,-2.5 162,-1.6 -2,-0.2 2,-0.4 -0.974 13.8-154.6-144.5 152.1 -17.5 47.0 17.6 6 8 A F E -AB 18 166A 1 12,-2.4 12,-3.1 -2,-0.3 2,-0.6 -0.998 10.9-154.2-120.5 129.9 -19.2 44.6 15.1 7 9 A D E -AB 17 165A 34 158,-3.4 158,-1.6 -2,-0.4 157,-1.5 -0.935 31.5-154.2 -97.5 118.6 -18.4 40.9 15.0 8 10 A M E -AB 16 163A 5 8,-2.8 7,-3.0 -2,-0.6 8,-0.9 -0.634 22.4-163.7-104.7 149.8 -19.2 40.0 11.5 9 11 A T E -AB 14 162A 25 153,-2.4 153,-2.5 5,-0.3 2,-0.5 -0.988 5.3-165.7-120.7 139.8 -20.2 36.9 9.5 10 12 A V E > S-AB 13 161A 20 3,-2.9 3,-1.4 -2,-0.4 151,-0.2 -0.972 82.1 -12.8-124.3 114.7 -19.9 36.6 5.7 11 13 A G T 3 S- 0 0 37 149,-2.8 150,-0.1 -2,-0.5 -1,-0.1 0.823 130.5 -56.3 63.4 30.9 -21.8 33.7 4.2 12 14 A G T 3 S+ 0 0 52 148,-0.5 -1,-0.3 1,-0.3 149,-0.1 0.182 114.5 117.4 88.6 -17.9 -22.3 32.3 7.7 13 15 A Q E < S-A 10 0A 141 -3,-1.4 -3,-2.9 1,-0.1 -1,-0.3 -0.703 74.3-110.5 -86.8 132.0 -18.6 32.2 8.4 14 16 A P E -A 9 0A 105 0, 0.0 -5,-0.3 0, 0.0 -1,-0.1 -0.366 35.8-179.6 -54.1 134.4 -17.1 34.4 11.2 15 17 A A E - 0 0 34 -7,-3.0 2,-0.2 1,-0.4 -6,-0.2 0.515 40.7 -95.5-121.3 -12.3 -15.0 37.1 9.6 16 18 A G E -A 8 0A 35 -8,-0.9 -8,-2.8 2,-0.0 2,-0.5 -0.677 44.5 -55.3 126.5-178.6 -13.7 39.1 12.5 17 19 A R E -A 7 0A 103 -10,-0.2 2,-0.6 -2,-0.2 -10,-0.2 -0.896 33.5-155.6-107.5 124.3 -14.3 42.2 14.6 18 20 A I E -A 6 0A 0 -12,-3.1 -12,-2.4 -2,-0.5 2,-0.5 -0.871 14.7-160.7 -92.1 122.2 -14.6 45.7 13.2 19 21 A V E -AC 5 139A 15 120,-2.6 119,-2.8 -2,-0.6 120,-1.6 -0.923 7.4-169.0-110.6 126.3 -13.7 48.3 15.8 20 22 A M E -AC 4 137A 0 -16,-3.4 -16,-2.8 -2,-0.5 2,-0.5 -0.934 15.9-147.4-120.6 131.6 -14.9 51.9 15.3 21 23 A E E -AC 3 136A 52 115,-2.7 115,-2.0 -2,-0.4 2,-0.5 -0.823 20.8-144.6 -90.6 131.7 -14.0 55.1 17.2 22 24 A L E - C 0 135A 0 -20,-2.7 2,-2.2 -2,-0.5 3,-0.3 -0.856 10.2-132.8-103.0 130.6 -16.9 57.5 17.4 23 25 A F >> + 0 0 16 111,-2.6 4,-4.0 -2,-0.5 3,-1.4 -0.410 45.5 151.6 -81.4 67.4 -16.2 61.2 17.2 24 26 A A T 34 S+ 0 0 34 -2,-2.2 -1,-0.2 1,-0.3 8,-0.1 0.764 71.3 60.4 -66.4 -25.2 -18.3 62.3 20.1 25 27 A D T 34 S+ 0 0 118 -3,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.488 120.7 25.2 -81.6 -3.7 -16.0 65.3 20.6 26 28 A V T <4 S+ 0 0 38 -3,-1.4 -2,-0.2 108,-0.1 68,-0.1 0.613 139.6 21.9-123.0 -42.0 -16.9 66.5 17.1 27 29 A T X + 0 0 0 -4,-4.0 4,-2.8 107,-0.1 5,-0.2 -0.613 67.1 166.2-131.0 72.8 -20.4 65.0 16.5 28 30 A P H > S+ 0 0 69 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.850 77.0 45.4 -58.8 -43.7 -21.9 64.2 20.0 29 31 A R H > S+ 0 0 104 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.920 117.4 43.2 -67.2 -45.4 -25.5 63.6 18.8 30 32 A T H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.885 115.4 49.2 -69.0 -40.0 -24.5 61.5 15.8 31 33 A A H X S+ 0 0 1 -4,-2.8 4,-3.5 -8,-0.2 5,-0.2 0.945 110.4 50.3 -62.6 -49.6 -22.0 59.5 17.8 32 34 A E H X S+ 0 0 67 -4,-2.1 4,-2.6 -5,-0.2 5,-0.2 0.859 108.5 52.8 -59.8 -39.0 -24.4 58.8 20.7 33 35 A N H X S+ 0 0 0 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.946 114.7 41.3 -59.9 -48.8 -27.0 57.6 18.3 34 36 A F H X S+ 0 0 1 -4,-1.9 4,-0.9 2,-0.2 -2,-0.2 0.934 115.4 50.3 -64.9 -47.9 -24.6 55.1 16.7 35 37 A R H >X S+ 0 0 25 -4,-3.5 4,-1.3 1,-0.2 3,-0.8 0.908 110.9 49.1 -56.1 -46.1 -23.1 54.1 20.1 36 38 A A H 3X>S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.3 5,-0.6 0.870 107.3 54.3 -64.4 -38.7 -26.5 53.5 21.6 37 39 A L H 3<5S+ 0 0 0 -4,-1.8 16,-2.7 1,-0.2 17,-0.4 0.651 105.5 56.0 -70.7 -15.4 -27.6 51.4 18.6 38 40 A C H <<5S+ 0 0 0 -4,-0.9 -1,-0.2 -3,-0.8 -2,-0.2 0.825 113.7 37.6 -81.7 -34.4 -24.5 49.2 19.2 39 41 A T H <5S- 0 0 42 -4,-1.3 -2,-0.2 -3,-0.2 -3,-0.1 0.782 96.9-131.6 -88.2 -30.6 -25.4 48.4 22.8 40 42 A G T ><5 + 0 0 19 -4,-2.2 3,-2.0 11,-0.3 11,-0.2 0.499 56.2 147.1 86.6 5.5 -29.1 48.1 22.5 41 43 A E T 3 < + 0 0 94 -5,-0.6 -4,-0.1 1,-0.3 11,-0.1 0.768 60.7 55.1 -36.9 -47.4 -29.4 50.4 25.5 42 44 A K T 3 S- 0 0 106 9,-0.4 2,-0.4 -6,-0.3 -1,-0.3 0.528 89.6-154.7 -82.0 -7.1 -32.7 52.0 24.5 43 45 A G < + 0 0 30 -3,-2.0 8,-3.6 8,-0.2 2,-0.4 -0.559 55.3 16.4 76.9-126.5 -34.8 48.9 24.1 44 46 A I B -I 50 0B 110 -2,-0.4 2,-0.1 6,-0.3 -4,-0.0 -0.722 65.8-153.4 -96.7 129.0 -37.7 49.0 21.7 45 47 A G > - 0 0 10 4,-2.3 3,-1.9 -2,-0.4 38,-0.1 -0.206 41.1 -88.1 -86.2-178.3 -38.3 51.7 19.1 46 48 A K T 3 S+ 0 0 163 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.658 125.2 65.7 -64.7 -15.7 -41.5 53.0 17.5 47 49 A S T 3 S- 0 0 53 2,-0.3 -1,-0.3 1,-0.0 -3,-0.0 0.561 114.0-116.2 -83.7 -9.9 -41.1 50.2 14.9 48 50 A G S < S+ 0 0 54 -3,-1.9 -2,-0.1 1,-0.3 -4,-0.0 0.426 83.7 106.3 88.0 -0.1 -41.6 47.6 17.6 49 51 A K S S- 0 0 72 1,-0.1 -4,-2.3 -6,-0.0 -1,-0.3 -0.839 82.1 -89.2-112.7 149.1 -38.1 46.3 17.0 50 52 A P B -I 44 0B 71 0, 0.0 2,-2.1 0, 0.0 -6,-0.3 -0.267 34.0-120.8 -55.5 135.1 -35.0 46.7 19.3 51 53 A L S S+ 0 0 12 -8,-3.6 -9,-0.4 -11,-0.2 2,-0.3 -0.565 77.1 116.5 -74.6 80.4 -33.0 49.8 18.7 52 54 A H - 0 0 38 -2,-2.1 -14,-0.2 2,-0.1 -15,-0.1 -0.972 65.0-147.3-159.9 127.8 -30.0 47.6 18.0 53 55 A Y > + 0 0 0 -16,-2.7 3,-2.5 -2,-0.3 110,-0.3 0.675 63.8 121.9 -71.4 -18.3 -27.7 46.8 15.0 54 56 A K T 3 S+ 0 0 101 -17,-0.4 110,-0.2 1,-0.3 -2,-0.1 -0.219 80.0 11.2 -54.8 124.3 -27.3 43.2 16.2 55 57 A G T 3 S+ 0 0 51 108,-3.0 -1,-0.3 1,-0.3 109,-0.1 0.291 99.5 124.7 91.9 -10.0 -28.4 40.8 13.6 56 58 A S < - 0 0 8 -3,-2.5 107,-3.0 107,-0.2 -1,-0.3 -0.327 49.6-133.2 -81.0 167.2 -28.8 43.4 10.9 57 59 A S B -D 162 0A 49 14,-0.4 2,-0.8 105,-0.2 13,-0.7 -0.707 17.4-112.8-119.4 164.2 -27.0 43.1 7.5 58 60 A F E +E 69 0A 3 103,-2.2 103,-0.5 -2,-0.2 11,-0.3 -0.914 39.3 175.5 -90.9 110.2 -24.9 45.1 5.0 59 61 A H E + 0 0 15 -2,-0.8 2,-0.4 9,-0.7 98,-0.3 0.580 62.6 44.1 -98.2 -14.0 -27.5 45.2 2.2 60 62 A R E +E 68 0A 9 8,-1.5 8,-3.3 96,-0.1 2,-0.5 -0.918 62.4 166.8-139.8 108.5 -25.5 47.4 -0.2 61 63 A V E -E 67 0A 0 94,-2.9 91,-2.2 -2,-0.4 94,-0.4 -0.966 9.9-175.9-129.3 116.8 -21.8 46.9 -0.9 62 64 A I E >> -E 66 0A 18 4,-2.3 3,-2.0 -2,-0.5 4,-1.4 -0.945 29.9-124.3-115.1 113.2 -20.0 48.5 -3.8 63 65 A P T 34 S+ 0 0 62 0, 0.0 86,-0.1 0, 0.0 82,-0.0 -0.295 94.8 15.5 -59.5 129.6 -16.3 47.4 -4.2 64 66 A G T 34 S+ 0 0 50 1,-0.1 56,-0.0 57,-0.0 84,-0.0 0.405 128.5 55.9 86.9 -0.8 -13.9 50.3 -4.2 65 67 A F T <4 S- 0 0 5 -3,-2.0 56,-2.8 1,-0.2 57,-0.5 0.605 104.9 -54.9-122.6 -79.2 -16.5 52.6 -2.8 66 68 A M E < -EF 62 120A 0 -4,-1.4 -4,-2.3 54,-0.3 2,-0.5 -0.987 30.2-117.0-164.3 167.8 -18.2 51.6 0.5 67 69 A C E -EF 61 119A 0 52,-2.1 52,-2.3 -2,-0.3 2,-0.4 -0.985 32.5-158.4-117.7 124.3 -20.2 49.1 2.5 68 70 A Q E +EF 60 118A 0 -8,-3.3 -8,-1.5 -2,-0.5 -9,-0.7 -0.856 26.6 130.9-110.8 137.2 -23.7 50.2 3.6 69 71 A G E +EF 58 117A 0 48,-2.0 48,-2.1 -2,-0.4 -11,-0.2 -0.779 14.8 116.3-152.6-163.2 -25.8 48.9 6.4 70 72 A G + 0 0 0 -13,-0.7 2,-1.3 46,-0.3 11,-0.3 0.407 40.5 127.8 109.3 -0.9 -27.9 49.9 9.4 71 73 A D + 0 0 3 -14,-0.5 -14,-0.4 1,-0.2 4,-0.2 -0.679 12.1 150.0 -89.9 85.8 -31.4 48.8 8.5 72 74 A F + 0 0 20 -2,-1.3 -1,-0.2 -16,-0.1 -20,-0.1 0.380 69.1 61.1 -90.8 2.8 -32.4 46.8 11.6 73 75 A T S S+ 0 0 37 -3,-0.1 -1,-0.1 -24,-0.0 -2,-0.1 0.922 125.3 2.5 -92.6 -60.4 -36.1 47.8 10.9 74 76 A A S S- 0 0 31 176,-0.0 -2,-0.1 274,-0.0 -3,-0.1 0.600 83.4-140.5-104.7 -17.6 -37.0 46.4 7.4 75 77 A G S S+ 0 0 46 -4,-0.2 -3,-0.1 1,-0.1 204,-0.1 0.777 82.8 84.8 62.6 28.5 -33.7 44.7 6.7 76 78 A N S S- 0 0 10 272,-0.1 273,-0.3 173,-0.1 -1,-0.1 0.339 109.0 -92.9-141.7 3.0 -33.9 45.8 3.1 77 79 A G S S+ 0 0 0 271,-0.1 283,-0.1 -6,-0.1 271,-0.1 0.359 109.4 84.9 99.7 -4.3 -32.4 49.3 2.9 78 80 A T S S+ 0 0 48 171,-0.1 281,-0.1 281,-0.1 270,-0.1 0.607 85.6 56.0-100.4 -16.8 -35.7 51.2 3.3 79 81 A G + 0 0 15 -8,-0.1 36,-0.3 170,-0.1 37,-0.2 0.006 46.7 129.3-104.0-155.8 -35.8 51.2 7.1 80 82 A G - 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