==== 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/ ISOMERASE SUBSTRATE 16-JUN-98 1VBS . COMPND 2 MOLECULE: CYCLOPHILIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.ZHAO,Y.CHEN,M.SCHUTKOWSKI,G.FISCHER,H.KE . 168 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7392.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 112 66.7 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 . 51 30.4 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 . 1 0.6 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 . 1 0.6 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 . 16 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 10.7 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 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 2 3 0 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 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 2 A V 0 0 186 0, 0.0 3,-0.1 0, 0.0 163,-0.0 0.000 360.0 360.0 360.0 -51.1 -11.4 41.3 11.6 2 3 A N - 0 0 26 1,-0.1 22,-0.1 22,-0.0 162,-0.0 -0.431 360.0-115.3 -57.3 125.6 -8.0 40.0 12.6 3 4 A P - 0 0 12 0, 0.0 20,-2.3 0, 0.0 2,-0.4 -0.164 21.7-152.1 -63.6 161.7 -8.8 36.8 14.5 4 5 A T E +A 22 0A 2 18,-0.2 159,-3.5 -3,-0.1 160,-1.7 -0.991 18.3 176.8-136.5 117.9 -8.2 36.3 18.2 5 6 A V E -AB 21 162A 0 16,-1.5 16,-2.4 -2,-0.4 2,-0.3 -0.719 11.5-150.5-113.6 171.2 -7.6 32.7 19.3 6 7 A F E -AB 20 161A 19 155,-2.0 155,-1.3 14,-0.3 2,-0.4 -0.971 9.7-152.6-143.9 161.3 -6.7 31.4 22.8 7 8 A F E -AB 19 160A 0 12,-2.8 12,-3.1 -2,-0.3 2,-0.8 -0.997 12.8-147.1-133.3 129.1 -4.9 28.6 24.5 8 9 A D E -AB 18 159A 37 151,-2.8 150,-2.3 -2,-0.4 151,-0.9 -0.918 27.2-148.9 -98.0 109.5 -5.8 27.4 28.0 9 10 A I E -AB 17 157A 3 8,-2.7 7,-2.5 -2,-0.8 8,-1.2 -0.572 18.2-177.0 -81.6 147.2 -2.5 26.3 29.4 10 11 A A E -AB 15 156A 6 146,-1.7 146,-2.9 5,-0.3 2,-0.6 -0.989 17.5-147.5-144.1 130.6 -2.1 23.5 32.0 11 12 A V E > S-AB 14 155A 17 3,-2.1 3,-2.5 -2,-0.4 144,-0.2 -0.933 85.5 -25.2-101.0 123.9 1.2 22.4 33.7 12 13 A D T 3 S- 0 0 98 142,-3.3 -1,-0.2 -2,-0.6 143,-0.1 0.770 132.0 -44.8 42.1 35.6 1.0 18.6 34.4 13 14 A G T 3 S+ 0 0 63 141,-0.4 -1,-0.3 1,-0.2 142,-0.1 0.138 113.4 107.2 104.3 -22.8 -2.8 18.8 34.4 14 15 A E E < S-A 11 0A 144 -3,-2.5 -3,-2.1 1,-0.1 -1,-0.2 -0.772 73.2-112.5 -94.3 132.8 -3.5 21.9 36.5 15 16 A P E -A 10 0A 95 0, 0.0 -5,-0.3 0, 0.0 3,-0.1 -0.287 29.1-179.0 -62.7 147.3 -4.8 25.0 34.7 16 17 A L E - 0 0 68 -7,-2.5 2,-0.3 1,-0.4 -6,-0.2 0.536 53.8 -91.8-117.3 -20.8 -2.4 28.0 34.7 17 18 A G E -A 9 0A 27 -8,-1.2 -8,-2.7 2,-0.0 2,-0.4 -0.838 45.6 -57.6 137.1-175.2 -4.8 30.3 32.8 18 19 A R E -A 8 0A 111 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.890 34.0-165.9-112.2 131.1 -5.7 31.5 29.3 19 20 A V E -A 7 0A 2 -12,-3.1 -12,-2.8 -2,-0.4 2,-0.4 -0.911 11.6-166.2-110.2 133.8 -3.3 33.1 26.8 20 21 A S E -AC 6 133A 9 113,-2.4 112,-3.9 -2,-0.4 113,-1.0 -0.970 0.8-162.6-123.8 147.0 -4.9 34.8 23.8 21 22 A F E -AC 5 131A 0 -16,-2.4 -16,-1.5 -2,-0.4 2,-0.5 -0.906 17.0-137.2-125.7 154.2 -3.3 36.0 20.6 22 23 A E E -AC 4 130A 40 108,-2.7 108,-1.8 -2,-0.3 2,-0.5 -0.922 22.1-149.6-106.4 130.5 -4.1 38.4 17.8 23 24 A L E - C 0 129A 0 -20,-2.3 2,-2.1 -2,-0.5 106,-0.3 -0.919 12.5-134.8-103.6 126.8 -3.2 36.9 14.4 24 25 A F >> + 0 0 25 104,-2.1 4,-2.2 -2,-0.5 3,-2.1 -0.448 39.9 159.8 -80.2 67.9 -2.3 39.5 11.8 25 26 A A T 34 + 0 0 32 -2,-2.1 -1,-0.2 1,-0.3 8,-0.1 0.685 68.8 68.8 -62.6 -17.3 -4.4 38.0 9.0 26 27 A D T 34 S+ 0 0 96 -3,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.461 114.4 23.3 -80.2 -5.2 -4.2 41.5 7.3 27 28 A K T <4 S+ 0 0 75 -3,-2.1 -2,-0.2 101,-0.1 61,-0.2 0.560 137.7 25.3-130.0 -26.4 -0.4 41.0 6.7 28 29 A V X + 0 0 0 -4,-2.2 4,-2.9 100,-0.1 5,-0.2 -0.552 68.2 164.3-140.2 68.9 0.2 37.3 6.6 29 30 A P H > S+ 0 0 71 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.868 74.9 47.5 -57.9 -41.1 -3.2 35.7 5.7 30 31 A K H > S+ 0 0 72 2,-0.2 4,-1.3 1,-0.2 5,-0.1 0.917 117.0 42.4 -69.2 -42.7 -2.0 32.3 4.8 31 32 A T H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.924 115.0 50.0 -69.1 -43.4 0.1 31.9 7.9 32 33 A A H X S+ 0 0 1 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.919 110.1 50.4 -62.8 -42.8 -2.5 33.4 10.2 33 34 A E H X S+ 0 0 65 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.805 105.4 57.1 -66.2 -31.7 -5.3 31.1 8.8 34 35 A N H X S+ 0 0 0 -4,-1.3 4,-1.7 2,-0.2 -1,-0.2 0.967 112.8 40.5 -62.2 -48.2 -3.1 28.1 9.3 35 36 A F H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.860 114.1 52.4 -68.8 -40.5 -2.8 28.9 13.0 36 37 A R H X S+ 0 0 30 -4,-2.6 4,-1.3 1,-0.2 3,-0.5 0.972 112.4 45.5 -59.6 -52.6 -6.5 29.9 13.4 37 38 A A H X>S+ 0 0 0 -4,-2.4 4,-1.2 1,-0.2 5,-0.8 0.791 111.4 51.5 -62.5 -33.7 -7.6 26.6 11.8 38 39 A L H <5S+ 0 0 1 -4,-1.7 9,-1.8 -5,-0.2 10,-0.4 0.812 108.6 53.7 -73.6 -27.4 -5.2 24.6 14.0 39 40 A S H <5S+ 0 0 1 -4,-1.6 -2,-0.2 -3,-0.5 -1,-0.2 0.753 112.7 41.0 -75.4 -32.2 -6.6 26.3 17.1 40 41 A T H <5S- 0 0 51 -4,-1.3 -1,-0.2 121,-0.2 -2,-0.2 0.672 100.5-133.4 -88.2 -22.4 -10.2 25.5 16.4 41 42 A G T ><5 + 0 0 36 -4,-1.2 3,-1.3 4,-0.2 -3,-0.2 0.668 58.2 140.9 75.7 21.7 -9.5 21.9 15.2 42 43 A E T 3 < + 0 0 99 -5,-0.8 -4,-0.1 1,-0.3 4,-0.1 0.649 64.5 55.1 -70.5 -23.6 -11.8 22.4 12.1 43 44 A K T 3 S- 0 0 86 -6,-0.6 -1,-0.3 2,-0.5 3,-0.1 0.426 126.3 -97.3 -88.4 0.0 -9.6 20.5 9.7 44 45 A G S < S+ 0 0 67 -3,-1.3 2,-0.3 1,-0.2 -2,-0.1 0.397 100.3 53.1 102.4 -5.4 -9.7 17.5 12.0 45 46 A F + 0 0 58 -8,-0.2 -2,-0.5 32,-0.0 2,-0.3 -0.962 58.9 122.8-152.4 165.3 -6.4 18.1 13.8 46 47 A G - 0 0 13 -2,-0.3 -7,-0.2 2,-0.2 -8,-0.1 -0.989 66.0 -44.8 169.7-159.0 -4.8 20.9 15.7 47 48 A Y S > S+ 0 0 0 -9,-1.8 3,-2.9 -2,-0.3 110,-0.3 0.666 79.1 118.4 -78.8 -22.3 -3.2 22.1 18.9 48 49 A K T 3 S+ 0 0 126 -10,-0.4 110,-0.2 1,-0.3 -2,-0.2 -0.258 89.2 11.0 -52.9 121.3 -5.6 20.8 21.6 49 50 A G T 3 S+ 0 0 47 108,-3.7 -1,-0.3 1,-0.3 109,-0.1 0.234 99.2 128.1 95.0 -12.5 -3.7 18.4 23.8 50 51 A S < - 0 0 1 -3,-2.9 107,-2.7 107,-0.2 -1,-0.3 -0.318 47.2-137.8 -77.8 164.6 -0.3 19.3 22.4 51 52 A C B -D 156 0A 10 14,-0.3 2,-0.8 105,-0.2 13,-0.6 -0.698 18.3-108.3-119.8 163.0 2.6 20.3 24.6 52 53 A F E -E 63 0A 1 103,-2.1 103,-0.4 -2,-0.2 11,-0.3 -0.872 34.1-177.8 -91.5 112.3 5.4 22.9 24.5 53 54 A H E + 0 0 25 9,-0.8 2,-0.4 -2,-0.8 98,-0.3 0.603 65.3 41.9 -89.8 -14.2 8.5 20.8 23.8 54 55 A R E +E 62 0A 41 8,-1.9 8,-3.8 96,-0.1 2,-0.4 -0.908 59.3 168.3-141.4 112.4 11.1 23.6 23.9 55 56 A I E -E 61 0A 0 94,-2.5 91,-1.8 -2,-0.4 94,-0.3 -0.989 6.6-177.6-125.0 126.4 11.2 26.3 26.5 56 57 A I E >> -E 60 0A 17 4,-2.7 3,-1.9 -2,-0.4 4,-1.1 -0.909 29.2-122.3-129.8 107.3 14.2 28.6 26.9 57 58 A P T 34 S+ 0 0 60 0, 0.0 82,-0.0 0, 0.0 4,-0.0 -0.124 96.3 11.5 -48.6 127.9 14.2 31.2 29.7 58 59 A G T 34 S+ 0 0 52 1,-0.1 81,-0.0 81,-0.1 56,-0.0 0.595 129.1 56.0 76.9 14.6 14.7 34.7 28.3 59 60 A F T <4 S- 0 0 25 -3,-1.9 56,-3.1 1,-0.2 57,-1.2 0.415 103.0 -54.0-135.6 -76.3 14.2 33.6 24.7 60 61 A M E < -EF 56 114A 0 -4,-1.1 -4,-2.7 54,-0.3 2,-0.5 -0.980 29.0-116.9-167.9 170.7 11.0 31.8 23.8 61 62 A C E -EF 55 113A 0 52,-2.1 52,-2.7 -2,-0.3 2,-0.4 -0.993 33.9-159.9-121.2 120.8 8.5 29.0 24.3 62 63 A Q E +EF 54 112A 0 -8,-3.8 -8,-1.9 -2,-0.5 -9,-0.8 -0.878 24.7 133.0-112.3 135.1 8.1 26.6 21.4 63 64 A G E +EF 52 111A 0 48,-1.8 48,-1.6 -2,-0.4 -11,-0.2 -0.692 19.2 107.3-151.6-163.8 5.2 24.2 20.6 64 65 A G + 0 0 0 -13,-0.6 2,-1.7 46,-0.2 11,-0.3 0.372 42.9 127.5 101.6 -4.2 2.9 23.0 17.9 65 66 A D + 0 0 1 -14,-0.4 4,-0.5 1,-0.2 -14,-0.3 -0.647 22.4 162.8 -88.7 85.6 4.3 19.5 17.2 66 67 A F S S+ 0 0 30 -2,-1.7 -1,-0.2 1,-0.1 -20,-0.1 0.383 70.7 43.9 -86.1 10.6 1.1 17.6 17.5 67 68 A T S S+ 0 0 54 -3,-0.1 -1,-0.1 -17,-0.0 -2,-0.1 0.793 129.8 14.1-117.8 -52.8 2.5 14.6 15.8 68 69 A R S S- 0 0 169 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 0.643 81.1-150.8 -97.7 -21.6 6.0 13.8 17.0 69 70 A H S S+ 0 0 85 -4,-0.5 -3,-0.1 1,-0.1 -4,-0.0 0.686 78.9 83.0 58.4 22.2 5.7 16.1 20.1 70 71 A N S S- 0 0 79 -7,-0.0 -1,-0.1 -16,-0.0 -4,-0.1 0.356 114.2 -92.7-133.9 1.3 9.5 16.6 19.9 71 72 A G S S+ 0 0 24 -6,-0.1 96,-0.1 -17,-0.0 -5,-0.0 0.562 109.3 93.7 93.4 9.6 9.9 19.3 17.3 72 73 A T S S+ 0 0 106 -7,-0.1 2,-0.0 0, 0.0 0, 0.0 0.671 84.6 40.8-105.1 -18.9 10.3 16.8 14.5 73 74 A G + 0 0 16 -8,-0.1 36,-0.3 2,-0.0 37,-0.2 -0.058 53.8 109.5-111.7-155.9 6.6 16.7 13.5 74 75 A G - 0 0 14 -9,-0.1 2,-0.3 34,-0.1 -9,-0.1 -0.112 39.0-145.9 101.9 159.3 3.5 18.8 12.9 75 76 A K - 0 0 83 -11,-0.3 5,-0.2 33,-0.1 33,-0.1 -0.974 10.3-122.7-159.1 149.5 1.8 19.7 9.6 76 77 A S - 0 0 3 3,-1.7 33,-0.1 -2,-0.3 5,-0.1 -0.253 33.0-105.1 -88.8 177.7 -0.0 22.7 8.2 77 78 A I S S+ 0 0 36 31,-0.2 3,-0.1 1,-0.2 -1,-0.1 0.353 121.2 50.2 -81.8 5.2 -3.5 22.8 6.8 78 79 A Y S S- 0 0 98 1,-0.6 2,-0.3 30,-0.1 -1,-0.2 0.731 127.7 -60.6-107.1 -39.8 -1.9 23.0 3.3 79 80 A G S S- 0 0 33 29,-0.1 -3,-1.7 3,-0.0 -1,-0.6 -0.914 76.1 -54.1 170.7-178.7 0.5 20.1 3.5 80 81 A E S S+ 0 0 168 -2,-0.3 2,-0.3 -5,-0.2 29,-0.1 0.761 122.7 6.0 -51.4 -24.9 3.5 19.2 5.6 81 82 A K - 0 0 108 -6,-0.1 2,-0.3 27,-0.1 27,-0.2 -0.981 60.9-164.4-156.3 159.5 5.0 22.5 4.8 82 83 A F B -I 107 0B 4 25,-1.2 25,-1.9 -2,-0.3 3,-0.1 -0.949 34.6 -90.9-145.2 152.0 4.3 25.9 3.1 83 84 A E - 0 0 77 -2,-0.3 2,-1.0 23,-0.2 3,-0.1 -0.170 48.0 -87.8 -63.1 163.7 6.5 28.7 1.9 84 85 A D - 0 0 21 1,-0.2 -1,-0.1 -53,-0.0 3,-0.1 -0.655 38.7-156.5 -74.2 105.5 7.5 31.8 3.9 85 86 A E - 0 0 51 -2,-1.0 2,-0.3 1,-0.2 -1,-0.2 0.870 57.7 -48.7 -48.8 -57.0 4.6 34.2 3.1 86 87 A N - 0 0 36 -3,-0.1 -1,-0.2 3,-0.1 41,-0.1 -0.946 34.9-127.3-169.9 173.8 6.5 37.4 3.8 87 88 A F + 0 0 70 -2,-0.3 36,-0.1 39,-0.1 -59,-0.1 -0.214 62.5 126.8-127.6 39.3 8.8 39.1 6.4 88 89 A I + 0 0 101 -61,-0.2 2,-0.3 39,-0.1 -1,-0.1 0.920 64.4 58.5 -62.6 -46.7 6.8 42.2 6.8 89 90 A L S S- 0 0 39 38,-0.4 38,-0.6 -3,-0.1 34,-0.3 -0.650 75.9-153.9 -89.5 140.8 6.6 41.9 10.6 90 91 A K - 0 0 87 -2,-0.3 2,-1.5 32,-0.1 3,-0.2 -0.641 30.5 -96.0-110.1 169.9 9.8 41.7 12.7 91 92 A H + 0 0 2 -2,-0.2 31,-0.1 1,-0.2 30,-0.1 -0.655 54.9 161.2 -87.9 88.1 10.6 40.2 16.1 92 93 A T - 0 0 95 -2,-1.5 -1,-0.2 25,-0.1 25,-0.1 0.685 52.4 -45.5 -84.0 -24.1 10.2 43.4 18.1 93 94 A G S > S- 0 0 10 23,-0.2 3,-1.2 -3,-0.2 23,-0.3 -0.963 83.2 -27.2 179.5-165.7 9.8 42.1 21.7 94 95 A P T 3 S+ 0 0 80 0, 0.0 21,-0.3 0, 0.0 3,-0.1 -0.405 115.5 37.3 -67.8 148.6 8.1 39.7 24.1 95 96 A G T 3 S+ 0 0 5 19,-3.8 36,-1.8 1,-0.3 20,-0.1 0.194 77.4 138.5 95.8 -20.6 4.8 38.4 23.0 96 97 A I E < -G 130 0A 15 -3,-1.2 18,-2.8 34,-0.2 2,-0.5 -0.400 44.2-146.9 -61.7 131.4 5.7 38.1 19.3 97 98 A L E +GH 129 113A 0 32,-2.7 31,-2.0 16,-0.2 32,-1.1 -0.925 27.5 169.8-103.5 125.6 4.3 34.9 17.8 98 99 A S E -GH 127 112A 0 14,-2.3 14,-2.0 -2,-0.5 2,-0.4 -0.934 34.7 -99.7-138.3 161.8 6.5 33.5 15.0 99 100 A M E - 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