==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 28-DEC-07 3BT8 . COMPND 2 MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA DONOVANI; . AUTHOR V.VENUGOPAL,B.SEN,A.K.DATTA,R.BANERJEE . 166 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7642.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 104 62.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 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 . 2 1.2 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-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 . 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 . 16 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 11.4 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 1 0 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 . 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 0 PARALLEL BRIDGES PER LADDER . 3 0 3 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 22 A E 0 0 114 0, 0.0 3,-0.1 0, 0.0 131,-0.0 0.000 360.0 360.0 360.0 156.3 34.5 21.6 2.8 2 23 A P - 0 0 31 0, 0.0 2,-0.2 0, 0.0 26,-0.1 -0.025 360.0 -70.9 -57.4 170.1 34.7 22.1 -1.0 3 24 A E - 0 0 118 24,-0.1 2,-0.5 1,-0.1 26,-0.5 -0.454 45.8-137.2 -67.7 128.1 32.4 20.3 -3.4 4 25 A V + 0 0 54 -2,-0.2 23,-0.2 23,-0.2 3,-0.1 -0.777 30.7 166.9 -87.4 128.0 33.2 16.6 -3.6 5 26 A T + 0 0 71 21,-3.0 2,-0.3 -2,-0.5 22,-0.1 0.551 60.7 21.9-118.2 -13.3 33.1 15.4 -7.2 6 27 A A E -A 26 0A 17 20,-0.8 20,-3.3 2,-0.0 2,-0.4 -0.988 61.6-147.7-152.9 153.8 34.7 12.0 -7.2 7 28 A K E +A 25 0A 102 -2,-0.3 159,-1.9 18,-0.2 2,-0.3 -0.973 17.8 171.1-127.6 141.6 35.4 9.2 -4.6 8 29 A V E -AB 24 165A 0 16,-2.2 16,-3.3 -2,-0.4 2,-0.3 -0.893 14.3-146.7-139.8 168.7 38.3 6.8 -4.5 9 30 A Y E -AB 23 164A 46 155,-2.5 155,-1.2 -2,-0.3 2,-0.4 -0.921 10.1-149.9-141.6 165.5 39.6 4.3 -1.9 10 31 A F E -AB 22 163A 0 12,-1.7 12,-2.4 -2,-0.3 2,-0.7 -1.000 10.5-152.0-134.1 129.8 42.6 2.6 -0.4 11 32 A D E -AB 21 162A 41 151,-3.5 150,-1.7 -2,-0.4 151,-1.0 -0.930 27.9-166.6-103.9 111.3 42.5 -0.9 1.0 12 33 A V E +AB 20 160A 3 8,-2.9 7,-2.8 -2,-0.7 8,-2.0 -0.768 18.7 169.1-105.1 147.2 45.2 -0.9 3.7 13 34 A M E - B 0 159A 46 146,-1.8 2,-2.0 -2,-0.3 146,-1.5 -0.867 31.3-139.7-160.3 120.9 47.0 -3.7 5.7 14 35 A I S S- 0 0 27 3,-0.5 144,-0.2 -2,-0.3 146,-0.0 -0.286 78.0 -51.9 -79.7 55.0 50.0 -3.6 7.9 15 36 A D S S- 0 0 82 -2,-2.0 -1,-0.2 144,-0.1 143,-0.0 0.870 121.6 -8.7 77.5 105.6 51.6 -6.9 6.7 16 37 A S S S+ 0 0 118 -3,-0.2 -1,-0.1 1,-0.1 -2,-0.1 0.562 121.5 87.4 56.2 8.8 49.5 -10.1 6.6 17 38 A E S S- 0 0 110 0, 0.0 -3,-0.5 0, 0.0 2,-0.3 -0.972 74.8-135.1-141.5 123.4 46.8 -8.3 8.5 18 39 A P - 0 0 96 0, 0.0 -5,-0.3 0, 0.0 -7,-0.0 -0.608 17.6-177.5 -79.2 128.5 44.1 -6.2 6.9 19 40 A L - 0 0 13 -7,-2.8 2,-0.3 -2,-0.3 -6,-0.2 0.809 43.0-114.0 -94.3 -38.8 43.3 -2.8 8.4 20 41 A G E -A 12 0A 28 -8,-2.0 -8,-2.9 119,-0.0 2,-0.4 -0.904 36.0 -43.9 138.7-167.1 40.4 -1.7 6.2 21 42 A R E -A 11 0A 99 -2,-0.3 2,-0.5 -10,-0.2 -10,-0.2 -0.873 30.6-159.2-113.3 140.0 39.3 0.8 3.6 22 43 A I E -A 10 0A 0 -12,-2.4 -12,-1.7 -2,-0.4 2,-0.5 -0.967 12.2-158.2-113.3 120.9 39.8 4.5 3.4 23 44 A T E -AC 9 135A 23 112,-2.5 111,-1.8 -2,-0.5 112,-1.7 -0.881 10.5-165.4-103.2 132.4 37.3 6.3 1.2 24 45 A I E -AC 8 133A 0 -16,-3.3 -16,-2.2 -2,-0.5 2,-0.5 -0.954 11.7-149.0-123.8 135.5 38.3 9.7 -0.1 25 46 A G E -AC 7 132A 0 107,-2.9 107,-1.8 -2,-0.4 2,-0.3 -0.869 18.8-143.8-103.1 134.5 36.3 12.5 -1.7 26 47 A L E -AC 6 131A 1 -20,-3.3 -21,-3.0 -2,-0.5 2,-1.2 -0.736 11.1-134.1-101.9 147.6 38.0 14.7 -4.2 27 48 A F >> + 0 0 1 103,-2.6 4,-2.1 -2,-0.3 3,-0.6 -0.580 33.6 168.3 -96.0 71.6 37.6 18.4 -4.9 28 49 A G T 34 S+ 0 0 15 -2,-1.2 -1,-0.2 1,-0.2 8,-0.1 0.717 72.7 48.6 -58.7 -26.4 37.3 18.4 -8.6 29 50 A K T 34 S+ 0 0 140 -26,-0.5 -1,-0.2 2,-0.2 -25,-0.1 0.775 115.2 43.1 -87.3 -25.2 36.1 21.9 -9.1 30 51 A D T <4 S+ 0 0 55 -3,-0.6 -2,-0.2 -27,-0.3 -1,-0.1 0.733 134.2 14.3 -89.5 -26.4 38.8 23.5 -6.8 31 52 A A X + 0 0 0 -4,-2.1 4,-2.7 99,-0.1 5,-0.2 -0.471 67.4 164.9-151.0 72.6 41.7 21.5 -8.1 32 53 A P H > S+ 0 0 60 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.900 80.6 43.8 -54.7 -51.9 40.9 19.6 -11.4 33 54 A L H > S+ 0 0 93 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.913 116.5 46.7 -64.7 -43.9 44.5 18.8 -12.4 34 55 A T H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.890 113.7 47.1 -67.1 -41.9 45.5 17.7 -8.9 35 56 A T H X S+ 0 0 3 -4,-2.7 4,-3.1 1,-0.2 -2,-0.2 0.888 111.9 50.2 -69.3 -38.5 42.4 15.5 -8.4 36 57 A E H X S+ 0 0 64 -4,-2.1 4,-2.5 -5,-0.2 -1,-0.2 0.865 108.1 52.8 -67.8 -36.3 42.7 13.8 -11.8 37 58 A N H X S+ 0 0 0 -4,-1.7 4,-1.4 2,-0.2 -1,-0.2 0.944 115.2 41.8 -61.8 -46.9 46.3 13.0 -11.2 38 59 A F H X S+ 0 0 0 -4,-1.7 4,-1.7 2,-0.2 -2,-0.2 0.932 112.8 53.7 -65.0 -48.2 45.4 11.4 -7.9 39 60 A R H X S+ 0 0 39 -4,-3.1 4,-1.8 1,-0.2 3,-0.2 0.912 111.8 44.5 -54.4 -47.0 42.3 9.7 -9.3 40 61 A Q H X>S+ 0 0 29 -4,-2.5 4,-1.1 1,-0.2 5,-0.8 0.766 109.6 54.4 -73.1 -25.2 44.3 8.1 -12.1 41 62 A L H <5S+ 0 0 0 -4,-1.4 9,-2.1 -3,-0.2 10,-0.5 0.762 109.2 51.6 -76.1 -25.1 47.1 7.0 -9.8 42 63 A C H <5S+ 0 0 2 -4,-1.7 -2,-0.2 -3,-0.2 -1,-0.2 0.887 113.7 40.7 -74.8 -44.9 44.4 5.3 -7.7 43 64 A T H <5S- 0 0 49 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.676 97.6-142.2 -77.9 -19.2 42.8 3.4 -10.6 44 65 A G T ><5 + 0 0 28 -4,-1.1 3,-2.2 -5,-0.2 -3,-0.2 0.755 43.4 156.1 63.5 25.0 46.3 2.6 -12.0 45 66 A E T 3 < + 0 0 103 -5,-0.8 -1,-0.1 1,-0.3 -4,-0.1 0.339 69.2 53.4 -66.8 11.0 44.9 3.1 -15.5 46 67 A H T 3 S- 0 0 93 2,-0.4 -1,-0.3 -6,-0.3 3,-0.1 0.330 121.5 -99.1-123.8 1.1 48.4 3.9 -16.7 47 68 A G S < S+ 0 0 77 -3,-2.2 2,-0.3 1,-0.2 -2,-0.1 0.522 100.9 64.8 92.8 3.9 50.3 0.8 -15.4 48 69 A F + 0 0 61 -4,-0.0 -2,-0.4 0, 0.0 2,-0.3 -0.985 57.4 102.6-154.7 151.8 51.6 2.6 -12.3 49 70 A G S S- 0 0 10 -2,-0.3 -7,-0.2 2,-0.3 -8,-0.1 -0.980 77.7 -37.8 168.3-155.6 50.0 4.2 -9.2 50 71 A Y S > S+ 0 0 0 -9,-2.1 3,-2.8 -2,-0.3 110,-0.3 0.674 85.7 117.4 -76.0 -20.2 49.4 3.8 -5.5 51 72 A K T 3 S+ 0 0 130 -10,-0.5 -2,-0.3 1,-0.3 110,-0.2 -0.298 91.7 5.0 -52.3 123.9 48.6 0.0 -5.7 52 73 A D T 3 S+ 0 0 81 108,-3.4 -1,-0.3 1,-0.2 109,-0.2 0.607 101.3 127.9 74.8 13.9 51.3 -1.6 -3.5 53 74 A S < - 0 0 0 -3,-2.8 107,-2.2 107,-0.4 2,-0.3 -0.374 48.3-133.5 -89.7 176.9 52.8 1.6 -2.4 54 75 A I B -D 159 0A 30 14,-0.3 2,-1.1 105,-0.2 13,-0.6 -0.850 17.2-113.3-131.0 168.2 53.4 2.4 1.3 55 76 A F + 0 0 1 103,-1.5 103,-0.3 -2,-0.3 11,-0.3 -0.826 37.7 179.4 -98.5 91.6 53.0 5.1 3.9 56 77 A H + 0 0 16 -2,-1.1 2,-0.4 97,-0.1 10,-0.2 0.651 61.3 48.1 -71.4 -18.1 56.7 5.8 4.5 57 78 A R E +E 65 0A 82 8,-1.2 8,-3.2 96,-0.2 2,-0.4 -0.989 58.3 176.3-130.6 131.3 56.2 8.5 7.1 58 79 A V E -E 64 0A 2 94,-2.5 2,-0.7 -2,-0.4 6,-0.2 -0.954 4.7-175.8-135.8 115.6 54.0 8.5 10.1 59 80 A I E >> -E 63 0A 40 4,-2.9 3,-2.2 -2,-0.4 4,-1.4 -0.844 32.5-122.6-116.5 97.2 53.9 11.4 12.6 60 81 A Q T 34 S+ 0 0 69 -2,-0.7 85,-0.1 1,-0.3 4,-0.0 -0.054 92.8 0.8 -40.0 108.5 51.6 10.7 15.6 61 82 A N T 34 S+ 0 0 122 80,-0.1 -1,-0.3 1,-0.0 3,-0.1 0.645 128.5 62.0 83.1 20.7 49.0 13.5 15.8 62 83 A F T <4 S- 0 0 46 -3,-2.2 55,-1.8 1,-0.2 56,-0.5 0.495 105.3 -59.2-133.1 -63.0 50.1 15.4 12.8 63 84 A M E < -EF 59 116A 13 -4,-1.4 -4,-2.9 53,-0.3 2,-0.4 -0.986 30.4-119.9-178.8 169.3 49.8 13.3 9.6 64 85 A I E -EF 58 115A 0 51,-1.7 51,-2.2 -2,-0.3 2,-0.3 -0.950 28.7-153.7-124.4 146.8 50.7 10.2 7.7 65 86 A Q E +EF 57 114A 24 -8,-3.2 -8,-1.2 -2,-0.4 2,-0.2 -0.903 25.5 133.9-125.9 152.4 52.5 10.3 4.3 66 87 A G E + F 0 113A 0 47,-2.1 47,-1.8 -2,-0.3 -11,-0.2 -0.859 22.8 109.3-166.1-162.2 52.6 8.1 1.2 67 88 A G + 0 0 0 -13,-0.6 2,-1.3 -2,-0.2 11,-0.3 0.496 45.3 128.4 92.1 3.2 52.4 8.0 -2.5 68 89 A D > + 0 0 0 -14,-0.5 4,-1.1 1,-0.2 -14,-0.3 -0.658 19.1 158.3 -93.6 80.3 56.1 7.3 -3.3 69 90 A F T 4 + 0 0 29 -2,-1.3 -1,-0.2 1,-0.2 -20,-0.1 0.385 68.3 52.3 -85.4 5.8 55.7 4.3 -5.6 70 91 A T T 4 S+ 0 0 61 -3,-0.1 -1,-0.2 0, 0.0 -2,-0.1 0.777 128.3 7.7-107.2 -38.7 59.1 4.8 -7.2 71 92 A N T 4 S- 0 0 85 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 0.533 76.5-147.4-120.5 -12.4 61.5 4.9 -4.3 72 93 A F S < S+ 0 0 86 -4,-1.1 -3,-0.1 1,-0.1 -4,-0.0 0.649 80.4 84.5 53.2 18.8 59.4 4.0 -1.3 73 94 A D S S- 0 0 93 80,-0.0 -1,-0.1 -16,-0.0 0, 0.0 0.505 110.6 -93.1-124.6 -10.7 61.6 6.3 0.9 74 95 A G S S+ 0 0 29 -6,-0.1 -8,-0.0 -17,-0.0 38,-0.0 0.636 107.1 87.7 105.3 19.6 60.1 9.8 0.4 75 96 A T S S+ 0 0 94 -7,-0.1 2,-0.1 0, 0.0 -7,-0.0 0.492 82.8 49.3-122.4 -14.1 62.3 10.9 -2.4 76 97 A G + 0 0 11 -8,-0.1 35,-0.3 2,-0.0 36,-0.2 -0.137 49.6 113.5-110.8-154.3 60.5 9.6 -5.5 77 98 A G - 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