==== 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 07-DEC-07 3BKP . COMPND 2 MOLECULE: CYCLOPHILIN; . SOURCE 2 ORGANISM_SCIENTIFIC: TOXOPLASMA GONDII; . AUTHOR A.K.WERNIMONT,J.LEW,I.KOZIERADZKI,Y.H.LIN,X.SUN,C.KHUU,Y.ZHA . 179 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9275.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 118 65.9 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 . 46 25.7 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 1.1 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 . 17 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 11.7 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 1 0 0 0 0 0 1 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 0 3 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 12 A E > 0 0 198 0, 0.0 3,-1.8 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0-158.7 -13.9 24.0 18.1 2 13 A N G > + 0 0 129 1,-0.3 3,-1.8 2,-0.2 0, 0.0 0.752 360.0 67.1 -59.9 -28.0 -10.2 23.8 17.4 3 14 A L G 3 S+ 0 0 157 1,-0.3 -1,-0.3 0, 0.0 0, 0.0 0.805 104.7 48.4 -59.6 -25.9 -9.1 26.1 20.2 4 15 A Y G < S+ 0 0 170 -3,-1.8 -1,-0.3 2,-0.0 -2,-0.2 0.228 79.6 156.3-103.6 12.4 -10.4 23.3 22.5 5 16 A F < - 0 0 70 -3,-1.8 -3,-0.1 1,-0.1 0, 0.0 -0.116 22.8-170.9 -36.3 119.6 -8.6 20.5 20.7 6 17 A Q + 0 0 171 2,-0.0 -1,-0.1 0, 0.0 -4,-0.0 0.460 42.2 118.5 -97.9 -6.6 -8.2 17.6 23.2 7 18 A G - 0 0 31 1,-0.1 0, 0.0 2,-0.0 0, 0.0 -0.164 61.4-141.1 -62.3 151.7 -5.9 15.4 21.2 8 19 A S S S+ 0 0 62 2,-0.0 21,-0.3 21,-0.0 -1,-0.1 0.688 79.6 90.7 -83.1 -13.9 -2.4 14.4 22.4 9 20 A T - 0 0 6 18,-0.1 2,-0.3 19,-0.1 18,-0.2 -0.301 59.3-161.1 -77.8 158.9 -1.1 14.7 18.8 10 21 A R B +a 27 0A 84 16,-3.1 18,-0.6 1,-0.1 2,-0.1 -0.918 61.5 22.8-140.3 113.6 0.3 18.0 17.2 11 22 A G - 0 0 0 -2,-0.3 15,-2.2 157,-0.1 2,-0.3 0.000 60.7-147.4 111.0 151.9 0.3 18.1 13.4 12 23 A K E -BC 25 167B 56 155,-2.1 155,-2.5 13,-0.2 154,-0.8 -0.974 9.9-174.5-156.4 138.9 -1.6 16.3 10.6 13 24 A V E -BC 24 165B 0 11,-2.4 11,-3.2 -2,-0.3 2,-0.5 -0.920 16.6-142.9-133.2 150.5 -0.7 15.2 7.1 14 25 A V E -BC 23 164B 7 150,-2.6 150,-2.3 -2,-0.3 2,-0.8 -0.984 7.7-157.5-116.4 119.1 -2.9 13.6 4.4 15 26 A L E -BC 22 163B 1 7,-2.9 7,-2.4 -2,-0.5 2,-1.2 -0.902 10.1-152.7 -95.1 114.8 -1.3 10.9 2.3 16 27 A H E -BC 21 162B 41 146,-2.7 145,-3.2 -2,-0.8 146,-1.3 -0.777 27.0-178.8 -91.1 94.6 -3.4 10.9 -0.9 17 28 A T E > -BC 20 160B 4 3,-1.7 3,-2.1 -2,-1.2 143,-0.2 -0.565 44.5-109.9 -93.1 167.9 -2.8 7.3 -2.0 18 29 A S T 3 S+ 0 0 47 141,-2.5 142,-0.1 1,-0.3 3,-0.1 0.599 123.6 52.1 -70.7 -11.1 -4.0 5.3 -5.0 19 30 A L T 3 S- 0 0 38 1,-0.5 -1,-0.3 140,-0.3 2,-0.2 0.229 128.8 -80.8-104.0 14.0 -6.2 3.5 -2.5 20 31 A G E < -B 17 0B 22 -3,-2.1 -3,-1.7 2,-0.0 -1,-0.5 -0.493 65.7 -43.6 111.8 175.0 -7.7 6.7 -0.9 21 32 A D E -B 16 0B 62 -5,-0.2 2,-0.5 -2,-0.2 118,-0.3 -0.523 39.5-162.3 -82.0 141.3 -6.6 9.2 1.6 22 33 A L E -B 15 0B 0 -7,-2.4 -7,-2.9 -2,-0.2 2,-0.7 -0.983 11.4-152.6-114.1 118.4 -4.9 8.3 4.9 23 34 A D E -B 14 0B 30 -2,-0.5 110,-2.6 -9,-0.2 2,-0.6 -0.841 12.4-161.3 -92.7 119.8 -5.0 11.2 7.4 24 35 A V E -BD 13 132B 0 -11,-3.2 -11,-2.4 -2,-0.7 2,-0.4 -0.897 5.7-161.8-108.5 115.2 -2.0 10.9 9.8 25 36 A E E -BD 12 131B 44 106,-2.7 106,-2.2 -2,-0.6 2,-0.4 -0.751 23.6-134.4 -92.1 144.0 -2.1 12.7 13.1 26 37 A L E - D 0 130B 0 -15,-2.2 -16,-3.1 -2,-0.4 2,-1.4 -0.827 18.1-143.8-113.7 137.7 1.4 13.1 14.6 27 38 A W B > +a 10 0A 24 102,-3.0 4,-2.9 -2,-0.4 8,-0.2 -0.526 42.2 155.9 -86.8 66.4 3.0 12.5 18.1 28 39 A A T 4 + 0 0 8 -2,-1.4 -1,-0.2 -18,-0.6 7,-0.1 0.835 67.1 51.1 -71.5 -30.7 5.3 15.5 17.5 29 40 A R T 4 S+ 0 0 173 -21,-0.3 -1,-0.2 -3,-0.3 -2,-0.1 0.926 119.1 36.4 -70.8 -40.1 5.9 16.2 21.2 30 41 A E T 4 S+ 0 0 28 1,-0.2 -2,-0.2 2,-0.1 -1,-0.2 0.784 132.0 26.2 -81.6 -34.3 6.8 12.6 22.0 31 42 A C X + 0 0 0 -4,-2.9 4,-2.5 98,-0.2 5,-0.2 -0.550 68.5 157.3-132.3 60.7 8.7 11.7 18.8 32 43 A P H > S+ 0 0 55 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.819 73.4 51.3 -61.2 -34.4 10.1 15.0 17.5 33 44 A L H > S+ 0 0 65 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.952 114.7 42.1 -70.3 -50.2 13.0 13.5 15.4 34 45 A A H > S+ 0 0 2 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.905 118.9 45.8 -62.4 -43.6 10.7 11.0 13.5 35 46 A C H X S+ 0 0 0 -4,-2.5 4,-3.0 -8,-0.2 5,-0.3 0.889 112.2 49.5 -68.9 -40.5 8.0 13.6 13.1 36 47 A R H X S+ 0 0 64 -4,-2.3 4,-2.8 -5,-0.2 5,-0.2 0.952 114.7 45.6 -61.2 -44.7 10.4 16.4 11.9 37 48 A N H X S+ 0 0 3 -4,-2.3 4,-2.4 -5,-0.2 5,-0.2 0.958 116.5 45.7 -64.4 -44.5 12.0 14.0 9.3 38 49 A F H X S+ 0 0 4 -4,-2.6 4,-2.4 -5,-0.2 -2,-0.2 0.948 115.9 43.9 -66.8 -50.9 8.6 12.8 8.2 39 50 A V H X S+ 0 0 0 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.919 113.1 52.1 -62.8 -45.4 6.9 16.3 7.9 40 51 A Q H X S+ 0 0 16 -4,-2.8 4,-2.1 -5,-0.3 -1,-0.2 0.943 110.3 47.9 -57.7 -41.2 10.0 17.8 6.2 41 52 A L H X>S+ 0 0 0 -4,-2.4 5,-1.7 1,-0.2 4,-1.0 0.877 109.8 53.7 -62.4 -39.8 10.0 15.0 3.5 42 53 A C H <5S+ 0 0 6 -4,-2.4 3,-0.4 -5,-0.2 -1,-0.2 0.913 110.8 46.2 -63.0 -41.6 6.3 15.5 3.0 43 54 A L H <5S+ 0 0 42 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.827 111.8 50.7 -67.0 -36.1 7.0 19.2 2.4 44 55 A E H <5S- 0 0 6 -4,-2.1 -1,-0.2 134,-0.2 -2,-0.2 0.582 113.3-116.0 -77.3 -16.8 9.9 18.5 0.0 45 56 A G T ><5 + 0 0 17 -4,-1.0 3,-1.2 -3,-0.4 -3,-0.2 0.583 69.0 140.6 87.3 15.9 7.9 16.0 -2.1 46 57 A Y T 3 S+ 0 0 3 -6,-0.5 3,-2.2 2,-0.1 113,-0.3 0.528 79.9 123.7 -86.9 -9.2 7.2 10.6 -0.9 48 59 A V T < S+ 0 0 55 -3,-1.2 113,-0.2 1,-0.3 114,-0.1 -0.375 87.8 2.1 -54.1 130.4 5.4 11.6 -4.1 49 60 A N T 3 S+ 0 0 111 111,-3.1 2,-0.3 1,-0.2 -1,-0.3 0.592 94.6 144.0 64.2 14.4 5.0 8.5 -6.4 50 61 A T < - 0 0 7 -3,-2.2 110,-2.5 110,-0.3 -1,-0.2 -0.672 41.6-136.1 -79.3 142.2 6.5 6.2 -3.8 51 62 A I B -I 159 0C 34 14,-0.5 2,-0.8 -2,-0.3 13,-0.7 -0.366 15.2-114.7 -90.2 172.1 5.0 2.8 -3.6 52 63 A F E -E 63 0B 1 106,-2.5 11,-0.3 11,-0.2 61,-0.0 -0.931 36.6-176.6-103.1 105.3 4.0 0.6 -0.6 53 64 A H E + 0 0 9 -2,-0.8 2,-0.3 9,-0.6 10,-0.2 0.444 58.4 42.8 -90.9 -3.9 6.5 -2.2 -1.3 54 65 A R E +E 62 0B 73 8,-1.3 8,-2.8 99,-0.2 2,-0.4 -0.984 50.4 176.1-145.8 133.2 5.4 -4.7 1.5 55 66 A V E -E 61 0B 2 97,-2.6 2,-0.6 -2,-0.3 6,-0.2 -0.979 4.2-176.2-133.4 123.0 2.1 -5.9 2.8 56 67 A V E >> -E 60 0B 33 4,-3.3 3,-1.7 -2,-0.4 4,-1.1 -0.967 38.0-116.6-122.0 109.0 2.1 -8.5 5.5 57 68 A K T 34 S+ 0 0 91 -2,-0.6 60,-0.1 1,-0.3 88,-0.1 -0.190 91.1 2.5 -61.2 137.0 -1.6 -9.3 6.1 58 69 A D T 34 S+ 0 0 101 1,-0.2 -1,-0.3 58,-0.1 59,-0.1 0.785 131.7 62.3 56.5 33.0 -2.9 -8.5 9.6 59 70 A F T <4 S- 0 0 63 -3,-1.7 57,-2.4 1,-0.2 58,-0.8 0.276 102.6 -31.7-142.1 -81.2 0.4 -7.1 10.5 60 71 A I E < -EF 56 115B 4 -4,-1.1 -4,-3.3 55,-0.3 2,-0.4 -0.977 30.1-144.8-145.9 159.4 1.9 -4.1 8.5 61 72 A V E -EF 55 114B 1 53,-2.1 53,-2.3 -2,-0.3 2,-0.4 -0.951 28.5-160.7-114.0 146.0 2.0 -2.2 5.3 62 73 A Q E +EF 54 113B 19 -8,-2.8 -8,-1.3 -2,-0.4 -9,-0.6 -0.968 23.8 130.6-132.3 140.0 5.4 -0.5 4.5 63 74 A G E +EF 52 112B 0 49,-2.7 49,-1.6 -2,-0.4 -11,-0.2 -0.755 21.7 109.0-154.4-158.9 6.5 2.3 2.2 64 75 A G + 0 0 0 -13,-0.7 -12,-0.1 47,-0.3 -1,-0.1 0.640 52.9 124.5 89.6 15.2 8.4 5.6 1.9 65 76 A D > - 0 0 1 -14,-0.5 3,-1.5 1,-0.1 -14,-0.5 -0.927 46.3-161.1-107.2 109.0 11.4 4.2 -0.2 66 77 A P T 3 S+ 0 0 67 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.731 90.8 61.0 -62.1 -24.6 11.8 6.2 -3.5 67 78 A T T 3 S- 0 0 84 1,-0.0 -17,-0.0 -17,-0.0 -2,-0.0 0.705 96.8-142.2 -71.5 -23.3 13.9 3.2 -5.0 68 79 A G S < S+ 0 0 13 -3,-1.5 -1,-0.0 -17,-0.1 -16,-0.0 0.590 75.6 102.3 74.6 7.8 10.8 1.0 -4.6 69 80 A T S S- 0 0 53 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.605 90.9-117.8 -97.3 -18.5 13.2 -1.9 -3.7 70 81 A G S S+ 0 0 14 -5,-0.1 41,-0.1 -16,-0.0 -7,-0.0 0.246 100.7 81.8 92.9 -14.2 12.8 -1.9 0.1 71 82 A R S S+ 0 0 185 33,-0.1 3,-0.2 -6,-0.1 33,-0.1 0.464 75.8 80.6-102.2 -5.7 16.4 -1.1 0.6 72 83 A G + 0 0 15 1,-0.1 39,-0.2 2,-0.1 32,-0.1 0.001 43.9 85.3 -92.4-164.4 16.3 2.7 0.1 73 84 A G + 0 0 5 37,-0.1 37,-3.1 36,-0.1 38,-0.2 0.570 51.9 118.1 90.4 7.9 15.3 5.6 2.5 74 85 A A + 0 0 74 35,-0.2 2,-2.2 -3,-0.2 -2,-0.1 0.662 48.8 92.6 -78.7 -15.7 18.7 6.1 4.2 75 86 A D + 0 0 96 2,-0.1 -1,-0.2 4,-0.0 6,-0.1 -0.450 66.4 177.2 -78.1 68.1 19.0 9.7 2.9 76 87 A T > - 0 0 2 -2,-2.2 4,-1.6 2,-0.1 5,-0.1 -0.127 44.0-110.2 -69.8 170.1 17.4 11.3 6.0 77 88 A T T 4 S+ 0 0 14 1,-0.2 2,-1.5 2,-0.2 -1,-0.1 0.602 104.2 84.1 -73.1 -11.5 16.9 15.0 6.6 78 89 A F T >4 S- 0 0 44 3,-0.4 3,-1.8 1,-0.1 -1,-0.2 -0.506 132.4 -71.5 -92.0 53.3 19.5 14.9 9.4 79 90 A D T 34 S- 0 0 139 -2,-1.5 -2,-0.2 1,-0.3 -1,-0.1 0.820 91.4 -61.6 56.2 35.5 22.4 15.3 6.8 80 91 A G T 3< S+ 0 0 37 -4,-1.6 -1,-0.3 1,-0.2 -4,-0.1 0.606 104.8 133.9 72.6 12.9 21.7 11.7 5.8 81 92 A K < - 0 0 124 -3,-1.8 -3,-0.4 -6,-0.1 -1,-0.2 -0.659 60.1-109.5 -92.0 147.8 22.5 10.3 9.2 82 93 A P - 0 0 71 0, 0.0 2,-0.3 0, 0.0 27,-0.2 -0.261 34.3-142.9 -63.6 165.0 20.2 7.7 10.9 83 94 A F B -J 108 0D 13 25,-1.0 25,-1.0 1,-0.0 2,-0.1 -0.886 19.7 -91.1-132.4 166.1 18.3 8.9 14.0 84 95 A D - 0 0 129 -2,-0.3 2,-0.2 1,-0.1 -50,-0.1 -0.328 38.4-104.6 -78.1 151.4 17.4 7.2 17.3 85 96 A V - 0 0 58 -2,-0.1 2,-0.5 39,-0.1 -1,-0.1 -0.500 34.0-150.9 -65.1 138.5 14.3 5.3 18.1 86 97 A E - 0 0 24 -2,-0.2 42,-0.5 -55,-0.1 2,-0.3 -0.975 17.0-178.7-118.6 126.3 11.9 7.4 20.3 87 98 A T - 0 0 83 -2,-0.5 40,-0.1 40,-0.1 5,-0.1 -0.763 9.6-170.7-121.3 167.9 9.5 5.5 22.7 88 99 A H > - 0 0 42 3,-0.5 3,-2.1 -2,-0.3 36,-0.1 -0.952 30.6-125.4-158.2 135.1 6.9 6.7 25.0 89 100 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 3,-0.0 0.806 112.1 48.7 -55.9 -27.7 4.9 4.7 27.8 90 101 A R T 3 S+ 0 0 195 1,-0.1 2,-0.7 -3,-0.0 -3,-0.0 0.538 95.8 79.9 -94.4 -3.0 1.6 5.8 26.3 91 102 A L < + 0 0 20 -3,-2.1 -3,-0.5 2,-0.1 2,-0.3 -0.852 56.8 151.3-108.5 106.4 2.5 4.9 22.6 92 103 A K - 0 0 67 -2,-0.7 2,-2.4 31,-0.1 3,-0.3 -0.924 56.0-109.7-132.7 153.6 2.1 1.1 22.0 93 104 A F + 0 0 2 -2,-0.3 26,-2.5 26,-0.2 29,-0.2 -0.401 69.2 132.7 -81.5 64.7 1.2 -0.8 18.8 94 105 A R + 0 0 72 -2,-2.4 2,-0.3 24,-0.2 24,-0.2 0.487 60.6 32.1 -95.1 -6.2 -2.2 -1.8 20.1 95 106 A Y S > S- 0 0 166 -3,-0.3 3,-0.6 22,-0.2 22,-0.3 -0.949 85.2 -90.5-145.5 160.1 -4.4 -1.0 17.1 96 107 A R T 3 S+ 0 0 117 -2,-0.3 20,-0.2 20,-0.2 3,-0.1 -0.285 103.4 43.7 -62.7 157.8 -4.5 -0.9 13.3 97 108 A G T 3 S+ 0 0 0 18,-3.4 35,-3.3 1,-0.3 2,-0.5 0.651 72.9 139.9 81.7 15.6 -3.5 2.4 11.8 98 109 A L E < -G 131 0B 5 -3,-0.6 17,-2.4 33,-0.2 2,-0.5 -0.814 43.8-141.8 -98.8 133.1 -0.4 3.2 14.0 99 110 A V E +GH 130 114B 1 31,-3.0 30,-2.6 -2,-0.5 31,-1.6 -0.816 23.3 178.0-105.0 126.5 2.4 4.6 12.0 100 111 A G E -GH 128 113B 0 13,-2.7 13,-2.6 -2,-0.5 2,-0.5 -0.829 34.5-106.5-123.8 156.8 6.1 3.7 12.8 101 112 A V E - 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