==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 13-JUN-06 2HAQ . COMPND 2 MOLECULE: CYCLOPHILIN; . 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) . 7700.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 110 66.3 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 . 50 30.1 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 . 2 1.2 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 . 15 9.0 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 . 21 12.7 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 . 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 0 1 0 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 . 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 0 120 0, 0.0 3,-0.1 0, 0.0 91,-0.0 0.000 360.0 360.0 360.0 136.2 -3.9 11.0 64.2 2 23 A P - 0 0 33 0, 0.0 2,-0.2 0, 0.0 25,-0.0 -0.053 360.0 -78.7 -62.9 170.6 -6.7 13.5 64.7 3 24 A E - 0 0 106 24,-0.1 2,-0.5 1,-0.1 26,-0.5 -0.519 33.3-134.7 -79.0 135.5 -9.2 14.4 62.0 4 25 A V + 0 0 50 -2,-0.2 23,-0.2 23,-0.2 3,-0.1 -0.780 29.7 167.6 -88.2 123.4 -8.5 16.7 59.1 5 26 A T + 0 0 70 21,-3.0 2,-0.3 -2,-0.5 22,-0.1 0.547 61.5 19.6-113.4 -13.4 -11.3 19.2 58.6 6 27 A A E -A 26 0A 20 20,-0.9 20,-2.9 2,-0.0 2,-0.4 -0.989 63.2-141.7-154.6 154.4 -9.9 21.7 56.2 7 28 A K E +A 25 0A 103 -2,-0.3 159,-2.6 18,-0.2 2,-0.3 -0.973 19.7 171.9-124.2 136.5 -7.0 22.0 53.7 8 29 A V E -AB 24 165A 0 16,-2.5 16,-3.1 -2,-0.4 2,-0.3 -0.848 12.2-156.0-132.2 169.3 -4.8 24.9 53.0 9 30 A Y E -AB 23 164A 40 155,-2.1 155,-1.3 -2,-0.3 2,-0.4 -0.957 12.7-150.3-147.5 165.9 -1.6 25.3 50.8 10 31 A F E -AB 22 163A 0 12,-1.7 12,-2.6 -2,-0.3 2,-0.6 -0.999 10.7-150.7-136.6 131.7 1.5 27.3 50.2 11 32 A D E -AB 21 162A 35 151,-2.8 150,-1.8 -2,-0.4 151,-1.0 -0.927 26.4-157.0-100.9 125.9 3.2 27.8 46.9 12 33 A V E +AB 20 160A 2 8,-2.4 7,-2.8 -2,-0.6 8,-1.1 -0.852 17.8 175.6-115.5 143.2 7.0 28.2 47.5 13 34 A M E -AB 18 159A 61 146,-2.6 146,-2.4 -2,-0.4 2,-0.5 -0.976 18.1-157.5-138.1 150.0 9.8 29.7 45.5 14 35 A I E > S-AB 17 158A 25 3,-2.2 3,-1.7 -2,-0.3 144,-0.1 -0.919 76.5 -45.1-128.7 102.5 13.5 30.4 46.2 15 36 A D T 3 S- 0 0 99 142,-0.6 -1,-0.1 -2,-0.5 143,-0.0 0.891 124.9 -27.5 33.8 81.7 14.7 33.2 44.0 16 37 A S T 3 S+ 0 0 92 1,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 0.243 115.8 108.1 74.1 -13.5 13.2 32.3 40.6 17 38 A E E < -A 14 0A 105 -3,-1.7 -3,-2.2 2,-0.0 2,-0.4 -0.848 62.6-145.2 -99.6 113.2 13.1 28.6 41.3 18 39 A P E -A 13 0A 83 0, 0.0 -5,-0.2 0, 0.0 3,-0.1 -0.613 14.6-174.6 -75.6 129.9 9.6 27.2 41.9 19 40 A L E - 0 0 15 -7,-2.8 2,-0.2 -2,-0.4 -6,-0.2 0.691 40.3-115.3 -96.1 -21.7 9.8 24.4 44.5 20 41 A G E -A 12 0A 35 -8,-1.1 -8,-2.4 119,-0.1 2,-0.4 -0.697 39.0 -44.0 119.8-172.9 6.2 23.3 44.4 21 42 A R E -A 11 0A 120 -2,-0.2 2,-0.6 -10,-0.2 -10,-0.2 -0.809 34.3-154.4-106.9 136.5 3.1 23.2 46.5 22 43 A I E -A 10 0A 0 -12,-2.6 -12,-1.7 -2,-0.4 2,-0.5 -0.939 13.2-156.9-107.4 120.0 2.8 22.2 50.2 23 44 A T E -AC 9 135A 16 112,-2.7 111,-3.1 -2,-0.6 112,-1.5 -0.888 9.9-166.2-102.4 127.2 -0.7 20.9 51.1 24 45 A I E -AC 8 133A 0 -16,-3.1 -16,-2.5 -2,-0.5 2,-0.4 -0.923 10.1-152.3-117.0 134.6 -1.6 21.1 54.8 25 46 A G E -AC 7 132A 0 107,-3.1 107,-2.2 -2,-0.4 2,-0.3 -0.882 17.0-145.2-103.8 135.3 -4.5 19.5 56.6 26 47 A L E -AC 6 131A 1 -20,-2.9 -21,-3.0 -2,-0.4 2,-1.3 -0.786 12.2-134.2-104.7 145.5 -5.9 21.2 59.7 27 48 A F > + 0 0 0 103,-2.7 4,-2.0 -2,-0.3 3,-0.3 -0.617 34.1 169.0 -94.4 74.1 -7.3 19.5 62.8 28 49 A G T 4 S+ 0 0 16 -2,-1.3 -1,-0.2 1,-0.2 8,-0.1 0.779 72.2 49.8 -58.8 -32.0 -10.4 21.7 63.2 29 50 A K T 4 S+ 0 0 132 -26,-0.5 -1,-0.2 -3,-0.2 -2,-0.1 0.854 114.7 42.4 -77.8 -34.8 -12.1 19.6 65.8 30 51 A D T 4 S+ 0 0 61 -27,-0.3 -2,-0.2 -3,-0.3 -1,-0.2 0.740 132.4 18.3 -83.6 -24.1 -9.1 19.3 68.1 31 52 A A X + 0 0 0 -4,-2.0 4,-3.0 99,-0.1 5,-0.3 -0.454 66.2 164.2-148.7 71.1 -8.0 23.0 67.8 32 53 A P H > S+ 0 0 63 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.875 79.9 44.4 -55.7 -48.4 -10.7 25.3 66.5 33 54 A L H > S+ 0 0 82 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.902 118.0 45.4 -66.5 -40.7 -9.2 28.6 67.5 34 55 A T H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.926 114.2 45.9 -69.5 -47.3 -5.8 27.7 66.3 35 56 A T H X S+ 0 0 8 -4,-3.0 4,-3.0 1,-0.2 -2,-0.2 0.883 111.9 52.3 -65.4 -38.3 -6.9 26.2 62.9 36 57 A E H X S+ 0 0 69 -4,-1.9 4,-2.4 -5,-0.3 -1,-0.2 0.877 108.5 51.1 -65.3 -37.3 -9.2 29.1 62.2 37 58 A N H X S+ 0 0 0 -4,-1.5 4,-1.4 2,-0.2 -2,-0.2 0.949 114.2 43.3 -63.3 -48.5 -6.4 31.6 62.8 38 59 A F H X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 -2,-0.2 0.929 113.4 52.5 -63.9 -45.2 -4.1 29.7 60.4 39 60 A R H X S+ 0 0 40 -4,-3.0 4,-1.6 1,-0.2 3,-0.3 0.919 111.8 44.2 -57.1 -49.1 -6.8 29.2 57.8 40 61 A Q H X>S+ 0 0 30 -4,-2.4 4,-1.7 1,-0.2 5,-1.0 0.735 110.0 55.0 -72.5 -21.5 -7.7 32.9 57.7 41 62 A L H <5S+ 0 0 1 -4,-1.4 9,-2.0 -3,-0.2 10,-0.5 0.773 107.6 52.6 -79.0 -25.4 -4.0 34.0 57.6 42 63 A C H <5S+ 0 0 1 -4,-1.5 -2,-0.2 -3,-0.3 121,-0.2 0.857 113.8 40.7 -74.9 -38.7 -3.7 31.7 54.6 43 64 A T H <5S- 0 0 51 -4,-1.6 -2,-0.2 121,-0.2 -1,-0.2 0.813 99.6-137.1 -79.7 -29.5 -6.6 33.3 52.7 44 65 A G T ><5 + 0 0 30 -4,-1.7 3,-1.4 -5,-0.2 -3,-0.2 0.788 47.5 153.9 76.6 27.6 -5.6 36.8 53.8 45 66 A E T 3 < + 0 0 108 -5,-1.0 -4,-0.1 1,-0.3 4,-0.1 0.811 67.7 50.2 -56.4 -38.2 -9.3 37.6 54.5 46 67 A H T 3 S- 0 0 88 -6,-0.4 -1,-0.3 2,-0.4 3,-0.1 0.410 125.6 -94.3 -86.6 2.1 -8.4 40.3 57.1 47 68 A G S < S+ 0 0 73 -3,-1.4 2,-0.3 1,-0.3 -2,-0.1 0.363 101.9 66.1 103.3 -7.2 -6.0 42.1 54.9 48 69 A F + 0 0 60 32,-0.0 -2,-0.4 0, 0.0 2,-0.3 -0.958 56.2 115.5-143.2 160.2 -2.8 40.4 56.2 49 70 A G - 0 0 14 -2,-0.3 -7,-0.2 2,-0.2 -8,-0.1 -0.993 69.1 -49.5 170.9-165.2 -1.4 36.9 56.1 50 71 A Y S > S+ 0 0 0 -9,-2.0 3,-2.3 -2,-0.3 110,-0.2 0.720 84.2 115.3 -75.2 -24.2 1.2 34.4 55.0 51 72 A K T 3 S+ 0 0 117 -10,-0.5 -2,-0.2 1,-0.3 110,-0.2 -0.247 90.0 7.3 -51.8 129.9 1.2 35.4 51.2 52 73 A D T 3 S+ 0 0 72 108,-2.7 -1,-0.3 1,-0.2 2,-0.2 0.664 103.2 121.2 70.5 18.8 4.6 36.8 50.4 53 74 A S < - 0 0 1 -3,-2.3 107,-2.8 107,-0.5 2,-0.3 -0.493 51.2-133.1-100.7 177.9 6.1 36.0 53.8 54 75 A I B -D 159 0A 38 105,-0.2 2,-1.0 14,-0.2 13,-0.6 -0.804 20.0-107.5-130.2 169.7 9.2 33.7 54.2 55 76 A F - 0 0 1 103,-1.8 103,-0.4 -2,-0.3 11,-0.3 -0.855 39.2-176.7 -93.6 98.1 10.6 30.8 56.2 56 77 A H + 0 0 16 -2,-1.0 2,-0.4 9,-0.3 10,-0.2 0.649 61.8 42.5 -77.8 -15.2 13.0 32.8 58.3 57 78 A R E +E 65 0A 88 8,-1.5 8,-3.2 96,-0.2 2,-0.4 -0.993 57.7 177.5-138.0 132.1 14.5 29.9 60.2 58 79 A V E -E 64 0A 3 94,-2.5 2,-0.6 -2,-0.4 6,-0.2 -0.974 2.7-178.4-134.1 118.4 15.6 26.5 59.0 59 80 A I E >> -E 63 0A 38 4,-3.0 4,-1.8 -2,-0.4 3,-1.3 -0.923 30.9-126.3-120.9 105.1 17.3 23.9 61.3 60 81 A Q T 34 S+ 0 0 56 -2,-0.6 85,-0.1 1,-0.3 81,-0.0 -0.155 92.2 13.4 -49.9 136.3 18.2 20.7 59.4 61 82 A N T 34 S+ 0 0 123 1,-0.1 -1,-0.3 56,-0.1 55,-0.0 0.773 129.7 54.3 66.2 28.0 16.8 17.5 61.0 62 83 A F T <4 S- 0 0 37 -3,-1.3 55,-1.9 1,-0.1 56,-0.8 0.285 104.6 -56.5-148.5 -69.3 14.5 19.5 63.2 63 84 A M E < -EF 59 116A 2 -4,-1.8 -4,-3.0 53,-0.3 2,-0.4 -0.993 27.8-119.4-174.9 170.9 12.2 22.0 61.6 64 85 A I E -EF 58 115A 0 51,-1.6 51,-2.4 -2,-0.3 2,-0.4 -0.955 31.3-154.9-123.0 144.3 11.5 25.0 59.3 65 86 A Q E +EF 57 114A 16 -8,-3.2 -8,-1.5 -2,-0.4 -9,-0.3 -0.958 23.5 144.4-128.7 140.7 9.8 28.1 60.8 66 87 A G E + F 0 113A 0 47,-2.3 47,-1.8 -2,-0.4 -11,-0.2 -0.743 25.4 101.3-148.3-163.4 7.8 30.8 59.2 67 88 A G + 0 0 0 -13,-0.6 2,-1.6 45,-0.3 11,-0.3 0.354 45.0 123.0 98.5 -7.0 4.8 33.1 59.9 68 89 A D > + 0 0 2 -14,-0.4 4,-1.3 1,-0.2 -14,-0.2 -0.617 23.5 159.3 -90.9 81.4 6.5 36.4 60.9 69 90 A F T 4 + 0 0 27 -2,-1.6 -1,-0.2 1,-0.2 -20,-0.1 0.374 68.7 50.8 -84.9 6.3 4.8 38.6 58.2 70 91 A T T 4 S+ 0 0 59 -3,-0.1 -1,-0.2 0, 0.0 -2,-0.1 0.794 127.3 11.7-107.2 -43.5 5.5 41.8 60.1 71 92 A N T 4 S- 0 0 86 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 0.553 78.8-145.6-112.6 -11.9 9.2 41.7 61.0 72 93 A F S < S+ 0 0 99 -4,-1.3 -3,-0.1 1,-0.1 -5,-0.0 0.681 81.8 80.0 55.2 22.1 10.5 38.8 58.9 73 94 A D S S- 0 0 96 80,-0.0 -1,-0.1 -16,-0.0 -4,-0.1 0.384 111.3 -92.1-136.9 1.9 13.0 37.9 61.7 74 95 A G S S+ 0 0 28 -6,-0.1 38,-0.1 -17,-0.0 -2,-0.0 0.411 105.6 92.1 101.0 -2.0 11.1 35.9 64.2 75 96 A T S S+ 0 0 103 -7,-0.1 2,-0.1 0, 0.0 -7,-0.0 0.575 83.8 44.1-100.0 -10.4 10.2 38.8 66.5 76 97 A G + 0 0 13 -8,-0.1 35,-0.3 2,-0.0 36,-0.2 -0.106 48.3 113.8-115.2-150.4 6.8 39.6 65.0 77 98 A G - 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