==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/IMMUNOSUPPRESSANT 11-AUG-10 3ODI . COMPND 2 MOLECULE: CYCLOPHILIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE,J.BENZ,M.HENNIG . 1754 20 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 63221.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1142 65.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 494 28.2 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 . 10 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 20 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 6 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 10 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 . 168 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 152 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 200 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 10 0 0 0 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 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 . 35 0 33 17 0 0 10 10 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 5 0 0 0 0 10 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 1 A M 0 0 88 0, 0.0 2,-0.3 0, 0.0 294,-0.1 0.000 360.0 360.0 360.0 137.9 -22.3 -22.1 37.8 2 2 A V - 0 0 135 1,-0.1 163,-0.0 163,-0.1 24,-0.0 -0.635 360.0-103.7 -75.9 132.9 -24.6 -21.7 40.8 3 3 A N - 0 0 23 -2,-0.3 22,-0.1 1,-0.1 2,-0.1 -0.363 41.0-121.5 -57.6 130.0 -22.6 -21.6 44.1 4 4 A P - 0 0 14 0, 0.0 20,-2.5 0, 0.0 2,-0.4 -0.414 17.7-142.9 -76.9 153.0 -22.9 -24.9 45.9 5 5 A T E -A 23 0A 3 18,-0.2 159,-2.5 -2,-0.1 160,-1.1 -0.970 17.7-176.1-117.2 130.4 -24.3 -25.3 49.4 6 6 A V E -AB 22 163A 0 16,-2.0 16,-2.9 -2,-0.4 2,-0.3 -0.856 8.8-149.7-119.8 161.0 -22.9 -27.7 52.0 7 7 A F E -AB 21 162A 21 155,-2.2 155,-1.4 -2,-0.3 2,-0.4 -0.939 5.5-157.8-127.8 151.2 -24.1 -28.7 55.5 8 8 A F E -AB 20 161A 0 12,-2.9 12,-2.8 -2,-0.3 2,-0.7 -0.999 10.5-151.1-119.8 129.6 -22.4 -29.8 58.7 9 9 A D E -AB 19 160A 40 151,-3.9 150,-1.7 -2,-0.4 151,-1.3 -0.919 25.8-149.5 -95.5 113.2 -24.4 -31.7 61.3 10 10 A I E -AB 18 158A 4 8,-2.9 7,-2.9 -2,-0.7 8,-1.1 -0.628 15.2-170.2 -90.3 139.8 -22.7 -30.8 64.6 11 11 A A E -AB 16 157A 2 146,-2.4 146,-2.8 -2,-0.3 2,-0.6 -0.985 14.2-150.1-126.9 142.3 -22.4 -33.0 67.7 12 12 A V E > S-AB 15 156A 17 3,-3.0 3,-2.0 -2,-0.4 144,-0.2 -0.946 87.0 -25.3-110.7 110.3 -21.2 -32.1 71.2 13 13 A D T 3 S- 0 0 95 142,-2.9 -1,-0.2 -2,-0.6 143,-0.1 0.829 129.9 -48.3 51.7 36.5 -19.7 -35.2 72.8 14 14 A G T 3 S+ 0 0 55 141,-0.4 -1,-0.3 1,-0.2 142,-0.0 0.039 114.6 116.9 97.3 -25.2 -21.9 -37.3 70.6 15 15 A E E < S-A 12 0A 141 -3,-2.0 -3,-3.0 1,-0.1 -1,-0.2 -0.672 71.9-114.3 -83.1 123.6 -25.1 -35.4 71.2 16 16 A P E +A 11 0A 109 0, 0.0 -5,-0.3 0, 0.0 3,-0.1 -0.258 36.5 173.6 -52.4 134.9 -26.6 -33.7 68.2 17 17 A L E - 0 0 63 -7,-2.9 2,-0.3 1,-0.4 -6,-0.2 0.733 49.1 -73.8-112.0 -44.0 -26.5 -29.9 68.5 18 18 A G E -A 10 0A 24 -8,-1.1 -8,-2.9 2,-0.0 2,-0.4 -0.946 45.0 -74.4 162.3 178.1 -27.7 -28.6 65.1 19 19 A R E -A 9 0A 112 -2,-0.3 2,-0.5 -10,-0.2 -10,-0.2 -0.870 26.9-165.5-109.1 132.9 -27.0 -28.0 61.4 20 20 A V E -A 8 0A 2 -12,-2.8 -12,-2.9 -2,-0.4 2,-0.3 -0.974 10.1-165.3-111.6 127.9 -24.7 -25.4 59.9 21 21 A S E -AC 7 134A 3 113,-2.2 112,-3.4 -2,-0.5 113,-0.6 -0.871 3.2-159.8-109.5 149.2 -25.0 -24.7 56.1 22 22 A F E -AC 6 132A 0 -16,-2.9 -16,-2.0 -2,-0.3 2,-0.5 -0.980 16.3-140.1-127.3 139.0 -22.5 -22.8 54.0 23 23 A E E -AC 5 131A 65 108,-2.8 108,-2.0 -2,-0.4 2,-0.5 -0.837 25.4-144.6 -86.2 133.5 -22.6 -21.1 50.6 24 24 A L E - C 0 130A 0 -20,-2.5 2,-2.4 -2,-0.5 106,-0.3 -0.901 8.5-135.7-104.3 124.0 -19.3 -21.8 48.8 25 25 A F >> + 0 0 36 104,-2.9 4,-2.8 -2,-0.5 3,-1.8 -0.353 44.8 152.1 -82.0 64.0 -18.1 -18.9 46.6 26 26 A A T 34 + 0 0 18 -2,-2.4 -1,-0.2 1,-0.3 8,-0.1 0.666 65.7 69.6 -65.1 -19.5 -17.2 -21.0 43.6 27 27 A D T 34 S+ 0 0 56 -3,-0.2 270,-0.4 2,-0.2 271,-0.4 0.627 115.1 24.7 -74.6 -13.8 -17.8 -17.9 41.4 28 28 A K T <4 S+ 0 0 45 -3,-1.8 -2,-0.2 269,-0.1 -1,-0.1 0.719 140.7 19.1-111.6 -44.4 -14.6 -16.3 43.0 29 29 A V X + 0 0 0 -4,-2.8 4,-2.7 100,-0.1 5,-0.2 -0.646 64.5 167.0-131.8 73.8 -12.5 -19.3 44.1 30 30 A P H > S+ 0 0 4 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.838 78.3 49.2 -60.5 -37.0 -13.7 -22.4 42.2 31 31 A K H > S+ 0 0 13 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.900 114.3 43.5 -69.7 -43.6 -10.7 -24.6 43.2 32 32 A T H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.918 116.6 47.6 -67.9 -44.2 -10.8 -23.8 46.9 33 33 A A H X S+ 0 0 1 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.876 109.8 53.6 -61.9 -40.4 -14.6 -24.2 47.0 34 34 A E H X S+ 0 0 24 -4,-2.0 4,-2.7 -5,-0.2 5,-0.2 0.886 105.9 52.8 -65.0 -41.1 -14.4 -27.5 45.1 35 35 A N H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.926 113.0 43.0 -58.7 -48.0 -12.0 -28.9 47.6 36 36 A F H X S+ 0 0 0 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.897 113.7 52.8 -66.5 -41.5 -14.2 -28.1 50.6 37 37 A R H X S+ 0 0 14 -4,-2.6 4,-1.6 2,-0.2 3,-0.3 0.964 111.7 44.0 -57.8 -54.4 -17.3 -29.3 48.7 38 38 A A H X>S+ 0 0 1 -4,-2.7 4,-2.1 1,-0.2 5,-0.8 0.869 112.4 51.9 -62.8 -38.4 -15.8 -32.7 47.9 39 39 A L H <5S+ 0 0 1 -4,-1.9 9,-2.0 -5,-0.2 10,-0.5 0.830 109.1 52.7 -66.8 -30.8 -14.4 -33.2 51.4 40 40 A S H <5S+ 0 0 1 -4,-1.8 -2,-0.2 -3,-0.3 -1,-0.2 0.807 114.8 39.5 -72.6 -32.9 -17.9 -32.4 52.7 41 41 A T H <5S- 0 0 49 -4,-1.6 -2,-0.2 121,-0.2 -1,-0.2 0.707 98.8-137.6 -86.8 -22.5 -19.5 -35.1 50.5 42 42 A G T ><5 + 0 0 29 -4,-2.1 3,-2.7 -5,-0.2 -3,-0.2 0.571 53.1 145.9 76.5 12.4 -16.7 -37.6 51.0 43 43 A E T 3 < + 0 0 96 -5,-0.8 -4,-0.1 1,-0.3 4,-0.1 0.609 65.0 57.0 -62.5 -17.2 -16.9 -38.5 47.3 44 44 A K T 3 S- 0 0 107 2,-0.5 -1,-0.3 -6,-0.4 3,-0.1 0.467 125.5 -99.7 -88.9 -3.0 -13.1 -39.0 47.0 45 45 A G S < S+ 0 0 72 -3,-2.7 2,-0.3 1,-0.3 -2,-0.2 0.466 100.1 62.0 97.4 3.9 -13.3 -41.7 49.8 46 46 A F + 0 0 59 -8,-0.1 -2,-0.5 -4,-0.1 2,-0.3 -0.960 59.6 103.6-150.3 163.2 -12.2 -39.3 52.5 47 47 A G - 0 0 14 -2,-0.3 -7,-0.2 2,-0.2 -8,-0.1 -0.999 69.7 -32.5 158.3-157.3 -13.3 -36.1 54.2 48 48 A Y S > S+ 0 0 0 -9,-2.0 3,-2.6 -2,-0.3 110,-0.3 0.660 80.0 116.8 -78.2 -21.4 -14.8 -34.2 57.0 49 49 A K T 3 S+ 0 0 133 -10,-0.5 110,-0.2 1,-0.3 -2,-0.2 -0.271 89.5 7.8 -55.3 125.3 -17.4 -36.7 58.3 50 50 A G T 3 S+ 0 0 45 108,-3.3 -1,-0.3 1,-0.3 109,-0.1 0.383 101.0 128.5 84.3 -2.7 -16.5 -37.7 61.8 51 51 A S < - 0 0 2 -3,-2.6 107,-2.9 107,-0.3 -1,-0.3 -0.354 48.4-131.3 -82.7 166.6 -13.8 -35.1 62.2 52 52 A C B -D 157 0A 18 14,-0.3 2,-0.9 105,-0.2 13,-0.5 -0.718 15.6-116.0-117.3 163.0 -13.5 -32.6 65.0 53 53 A F - 0 0 1 103,-2.4 103,-0.4 -2,-0.2 11,-0.3 -0.880 35.5-179.0 -93.0 101.0 -13.0 -28.9 65.6 54 54 A H + 0 0 32 -2,-0.9 2,-0.4 9,-0.3 98,-0.3 0.714 65.0 39.0 -77.7 -21.2 -9.6 -29.1 67.5 55 55 A R E +E 63 0A 21 8,-1.3 8,-3.1 96,-0.1 2,-0.5 -0.944 61.5 168.5-141.8 108.5 -9.2 -25.3 68.1 56 56 A I E -E 62 0A 0 94,-2.6 91,-2.0 -2,-0.4 94,-0.4 -0.974 9.2-173.2-127.4 118.3 -12.0 -23.0 69.1 57 57 A I E >> -E 61 0A 4 4,-2.5 3,-2.3 -2,-0.5 4,-1.3 -0.930 27.0-126.6-116.0 109.8 -11.3 -19.4 70.3 58 58 A P T 34 S+ 0 0 52 0, 0.0 86,-0.0 0, 0.0 82,-0.0 -0.265 95.8 17.8 -57.2 133.6 -14.4 -17.5 71.6 59 59 A G T 34 S+ 0 0 23 1,-0.1 56,-0.0 652,-0.1 84,-0.0 0.401 129.0 54.2 81.7 -0.8 -14.8 -14.2 69.9 60 60 A F T <4 S- 0 0 0 -3,-2.3 56,-2.4 1,-0.2 57,-0.7 0.616 104.1 -55.9-123.8 -76.4 -12.4 -15.3 67.1 61 61 A M E < -EF 57 115A 0 -4,-1.3 -4,-2.5 54,-0.3 2,-0.5 -0.982 30.1-114.2-165.6 167.0 -13.1 -18.5 65.2 62 62 A C E -EF 56 114A 0 52,-2.2 52,-2.4 -2,-0.3 2,-0.4 -0.987 32.6-157.9-112.9 123.7 -13.7 -22.3 65.1 63 63 A Q E +EF 55 113A 0 -8,-3.1 -8,-1.3 -2,-0.5 -9,-0.3 -0.873 28.5 131.0-108.2 133.1 -11.0 -24.3 63.4 64 64 A G E + F 0 112A 0 48,-1.9 48,-1.9 -2,-0.4 -11,-0.2 -0.740 19.4 104.7-150.5-161.4 -11.5 -27.8 62.0 65 65 A G + 0 0 0 -13,-0.5 2,-1.3 46,-0.2 3,-0.1 0.440 46.1 126.3 93.2 0.1 -10.9 -29.9 58.9 66 66 A D > + 0 0 0 -14,-0.5 4,-1.1 1,-0.2 -14,-0.3 -0.674 23.6 160.7 -90.1 82.9 -8.0 -31.9 60.2 67 67 A F T 4 + 0 0 28 -2,-1.3 -1,-0.2 1,-0.2 -20,-0.1 0.444 67.6 49.2 -86.8 -1.3 -9.4 -35.4 59.4 68 68 A T T 4 S+ 0 0 54 -3,-0.1 -1,-0.2 -17,-0.0 -2,-0.1 0.754 130.1 10.3-103.5 -33.7 -6.1 -37.3 59.5 69 69 A R T 4 S- 0 0 159 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 0.530 80.8-144.8-122.4 -15.4 -4.5 -36.1 62.8 70 70 A H S < S+ 0 0 97 -4,-1.1 -3,-0.1 1,-0.1 -5,-0.0 0.714 81.5 76.8 59.1 27.4 -7.3 -34.2 64.5 71 71 A N S S- 0 0 76 -7,-0.0 102,-0.2 -16,-0.0 -1,-0.1 0.322 113.8 -86.2-147.8 6.8 -4.9 -31.6 66.0 72 72 A G S S+ 0 0 0 100,-0.1 102,-0.1 -6,-0.1 39,-0.1 0.285 110.2 88.4 100.0 -8.5 -3.9 -29.1 63.4 73 73 A T S S+ 0 0 29 100,-0.1 988,-0.4 -7,-0.1 2,-0.1 0.519 86.7 45.5 -97.4 -6.1 -0.9 -31.1 61.9 74 74 A G + 0 0 10 986,-0.1 36,-0.3 2,-0.0 37,-0.2 -0.227 51.7 98.9-123.2-154.3 -2.9 -33.1 59.4 75 75 A G - 0 0 18 -9,-0.2 2,-0.3 34,-0.1 -9,-0.1 0.017 42.5-141.7 84.2 161.4 -5.5 -33.2 56.7 76 76 A K - 0 0 85 33,-0.1 5,-0.2 -2,-0.0 2,-0.2 -0.970 11.9-115.4-151.1 160.2 -5.0 -33.2 52.9 77 77 A S B > -I 80 0B 3 3,-2.2 3,-0.8 -2,-0.3 33,-0.1 -0.514 28.0-114.4 -93.6 167.3 -6.6 -31.7 49.8 78 78 A I T 3 S+ 0 0 34 1,-0.2 3,-0.1 31,-0.2 -1,-0.1 0.594 119.8 53.4 -72.5 -11.1 -8.3 -33.5 47.0 79 79 A Y T 3 S- 0 0 20 1,-0.4 1599,-1.3 30,-0.1 1600,-0.4 0.495 127.0 -77.8 -98.3 -6.7 -5.5 -32.2 44.8 80 80 A G B < S-IJ 771677B 15 -3,-0.8 -3,-2.2 1597,-0.2 -1,-0.4 -0.882 74.8 -34.6 134.7-170.4 -2.7 -33.5 47.0 81 81 A E S S- 0 0 48 1595,-1.1 2,-0.3 -2,-0.3 -1,-0.1 0.790 122.6 -5.7 -60.0 -31.1 -0.9 -32.7 50.3 82 82 A K - 0 0 64 1594,-0.3 2,-0.3 -6,-0.1 27,-0.2 -0.986 60.9-159.0-156.8 159.2 -1.3 -29.0 49.6 83 83 A F B -L 108 0C 6 25,-2.0 25,-1.9 -2,-0.3 3,-0.1 -0.970 30.2 -90.8-141.7 160.3 -2.4 -26.5 47.0 84 84 A E - 0 0 59 -2,-0.3 2,-0.8 23,-0.2 3,-0.1 -0.083 44.7 -91.5 -67.7 158.6 -1.7 -22.8 46.2 85 85 A D - 0 0 25 1,-0.2 -1,-0.1 3,-0.0 3,-0.1 -0.657 38.2-158.0 -66.7 110.1 -3.6 -19.7 47.4 86 86 A E - 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