==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/IMMUNOSUPPRESSANT 17-NOV-10 3PMP . COMPND 2 MOLECULE: CYCLOPHILIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: MONILIOPHTHORA PERNICIOSA; . AUTHOR P.MONZANI,H.M.PEREIRA,K.P.GRAMACHO,F.V.MEIRELLES,G.OLIVA, . 348 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15529.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 62.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 28.7 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 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 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 . 26 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 0 4 6 0 0 4 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 2 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 0 A A 0 0 112 0, 0.0 32,-0.1 0, 0.0 31,-0.0 0.000 360.0 360.0 360.0 10.8 34.0 -23.0 14.8 2 1 A M + 0 0 150 2,-0.1 21,-0.2 30,-0.1 23,-0.1 0.480 360.0 120.5-162.6 -11.6 32.9 -21.5 11.6 3 2 A A - 0 0 39 1,-0.1 20,-0.1 19,-0.1 33,-0.0 -0.377 63.4-111.7 -69.5 142.1 29.1 -21.3 10.9 4 3 A N - 0 0 36 18,-0.1 159,-2.2 159,-0.1 2,-0.4 -0.280 32.2-127.9 -62.7 156.3 27.6 -17.9 10.3 5 4 A V E -AB 21 162A 0 16,-2.1 16,-3.2 157,-0.2 2,-0.3 -0.869 19.2-160.3-113.0 144.1 25.3 -16.5 13.0 6 5 A F E -AB 20 161A 30 155,-2.6 155,-1.7 -2,-0.4 2,-0.4 -0.917 8.3-165.6-121.8 150.4 21.8 -15.1 12.6 7 6 A F E -AB 19 160A 0 12,-2.2 12,-2.9 -2,-0.3 2,-0.5 -0.998 13.1-149.3-120.8 130.5 19.5 -12.9 14.7 8 7 A N E -AB 18 159A 51 151,-2.9 150,-1.9 -2,-0.4 151,-0.8 -0.881 25.5-155.3 -90.2 133.8 15.8 -12.6 13.9 9 8 A I E -AB 17 157A 2 8,-2.6 7,-3.1 -2,-0.5 8,-0.7 -0.924 16.3-172.9-116.9 132.0 14.7 -9.1 14.9 10 9 A S E -AB 15 156A 5 146,-2.5 146,-2.4 -2,-0.4 2,-0.5 -0.928 11.3-154.6-115.4 151.6 11.3 -7.7 15.9 11 10 A I E > S-AB 14 155A 12 3,-2.2 3,-1.7 -2,-0.3 144,-0.2 -0.978 87.2 -16.7-123.0 113.9 10.4 -4.1 16.5 12 11 A N T 3 S- 0 0 95 142,-2.6 -1,-0.2 -2,-0.5 143,-0.1 0.905 131.2 -54.9 48.1 45.2 7.5 -3.6 18.9 13 12 A D T 3 S+ 0 0 107 141,-0.4 -1,-0.3 1,-0.2 142,-0.1 0.429 109.8 125.9 71.0 4.3 6.8 -7.3 18.2 14 13 A K E < -A 11 0A 134 -3,-1.7 -3,-2.2 2,-0.0 -1,-0.2 -0.837 64.2-124.5 -89.5 120.2 6.7 -6.9 14.5 15 14 A P E -A 10 0A 100 0, 0.0 -5,-0.3 0, 0.0 3,-0.1 -0.426 28.7-179.7 -64.7 133.8 9.1 -9.3 12.8 16 15 A E E - 0 0 47 -7,-3.1 2,-0.3 1,-0.4 -6,-0.2 0.452 43.7-109.7-111.1 -9.9 11.5 -7.5 10.5 17 16 A G E -A 9 0A 34 -8,-0.7 -8,-2.6 120,-0.0 2,-0.4 -0.733 46.8 -36.5 114.4-161.1 13.5 -10.5 9.3 18 17 A R E -A 8 0A 108 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.855 31.1-158.3-114.6 134.7 17.0 -11.9 9.8 19 18 A I E -A 7 0A 2 -12,-2.9 -12,-2.2 -2,-0.4 2,-0.4 -0.908 17.5-161.0 -99.1 134.8 20.4 -10.4 10.2 20 19 A V E -AC 6 133A 2 113,-2.2 112,-3.2 -2,-0.4 113,-1.6 -0.974 4.4-163.4-119.1 136.5 23.3 -12.8 9.3 21 20 A F E -AC 5 131A 0 -16,-3.2 -16,-2.1 -2,-0.4 2,-0.5 -0.938 14.6-149.8-119.0 141.8 26.9 -12.2 10.4 22 21 A K E - C 0 130A 92 108,-2.6 108,-2.8 -2,-0.4 2,-0.3 -0.935 25.7-146.3 -99.2 129.8 30.2 -13.7 9.2 23 22 A L E - C 0 129A 4 -2,-0.5 2,-1.5 106,-0.3 106,-0.3 -0.713 14.4-124.6 -99.1 151.8 32.6 -13.8 12.2 24 23 A Y >> + 0 0 44 104,-2.9 4,-2.8 -2,-0.3 3,-1.7 -0.458 44.3 158.2 -92.9 65.2 36.3 -13.3 11.9 25 24 A D T 34 S+ 0 0 30 -2,-1.5 -1,-0.2 1,-0.3 8,-0.1 0.777 70.8 59.3 -60.1 -26.7 37.4 -16.6 13.5 26 25 A E T 34 S+ 0 0 202 -3,-0.2 -1,-0.3 2,-0.2 -2,-0.1 0.636 115.9 33.3 -78.9 -12.5 40.8 -16.5 11.8 27 26 A A T <4 S+ 0 0 20 -3,-1.7 -2,-0.2 1,-0.1 61,-0.2 0.737 138.2 13.8-106.7 -36.9 41.6 -13.1 13.5 28 27 A V X + 0 0 0 -4,-2.8 4,-2.8 100,-0.1 5,-0.3 -0.537 65.6 165.2-142.7 72.0 39.8 -13.4 16.8 29 28 A P H > S+ 0 0 72 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.866 78.6 49.4 -65.7 -35.4 38.9 -17.1 17.5 30 29 A K H > S+ 0 0 105 2,-0.2 4,-1.7 1,-0.2 -5,-0.1 0.906 114.8 44.0 -70.6 -38.8 38.2 -16.6 21.2 31 30 A T H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.928 114.8 48.8 -71.2 -41.9 36.0 -13.6 20.7 32 31 A A H X S+ 0 0 0 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.920 108.6 53.7 -65.1 -41.2 34.1 -15.1 17.8 33 32 A K H X S+ 0 0 89 -4,-2.4 4,-2.6 -5,-0.3 5,-0.2 0.902 107.0 53.3 -59.6 -41.4 33.5 -18.3 19.7 34 33 A N H X S+ 0 0 0 -4,-1.7 4,-2.3 2,-0.2 5,-0.2 0.957 112.1 42.6 -58.9 -50.4 31.9 -16.3 22.5 35 34 A F H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.933 114.9 50.0 -65.8 -43.9 29.5 -14.5 20.3 36 35 A R H X S+ 0 0 14 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.917 113.4 45.0 -59.2 -44.7 28.6 -17.6 18.3 37 36 A E H X>S+ 0 0 22 -4,-2.6 4,-1.1 1,-0.2 5,-0.8 0.798 110.8 52.8 -78.5 -27.0 27.9 -19.7 21.4 38 37 A L H <5S+ 0 0 0 -4,-2.3 9,-1.6 -5,-0.2 10,-0.5 0.857 111.0 49.8 -66.6 -33.7 25.9 -16.9 23.1 39 38 A A H <5S+ 0 0 2 -4,-2.1 -2,-0.2 -5,-0.2 121,-0.2 0.903 112.0 45.2 -72.4 -40.6 23.8 -16.9 19.9 40 39 A T H <5S- 0 0 48 -4,-2.4 -1,-0.2 121,-0.2 -2,-0.2 0.780 99.0-140.5 -70.8 -21.0 23.2 -20.6 19.8 41 40 A G T ><5 + 0 0 28 -4,-1.1 3,-2.4 -5,-0.2 -3,-0.2 0.669 49.7 148.8 68.5 19.2 22.4 -20.5 23.6 42 41 A Q T 3 < + 0 0 117 -5,-0.8 -4,-0.1 1,-0.3 4,-0.1 0.711 65.5 55.6 -62.2 -20.5 24.3 -23.8 24.0 43 42 A H T 3 S- 0 0 85 2,-0.5 -1,-0.3 -6,-0.5 3,-0.1 0.345 125.6 -98.1 -92.3 5.9 25.4 -22.9 27.6 44 43 A G S < S+ 0 0 73 -3,-2.4 2,-0.3 1,-0.3 -2,-0.1 0.290 99.9 55.3 100.6 -7.0 21.8 -22.4 28.6 45 44 A F + 0 0 63 2,-0.0 -2,-0.5 0, 0.0 2,-0.3 -0.904 59.5 102.5-148.3 170.0 21.8 -18.6 28.3 46 45 A G S S- 0 0 11 -2,-0.3 -7,-0.2 2,-0.2 -8,-0.1 -0.997 74.5 -24.4 148.7-152.5 22.6 -16.0 25.7 47 46 A Y S > S+ 0 0 0 -9,-1.6 3,-2.4 -2,-0.3 110,-0.2 0.627 83.4 114.7 -80.2 -13.7 21.1 -13.6 23.2 48 47 A K T 3 S+ 0 0 120 -10,-0.5 -2,-0.2 1,-0.3 110,-0.2 -0.391 91.5 7.8 -63.0 134.6 17.8 -15.1 22.5 49 48 A D T 3 S+ 0 0 121 108,-2.9 -1,-0.3 1,-0.3 109,-0.1 0.508 101.2 128.4 71.8 10.1 15.0 -12.8 23.8 50 49 A S < - 0 0 8 -3,-2.4 107,-2.8 107,-0.3 2,-0.3 -0.398 47.3-136.1 -87.5 174.2 17.5 -10.0 24.6 51 50 A I B -D 156 0A 44 14,-0.3 2,-0.8 105,-0.2 13,-0.6 -0.807 17.3-112.0-127.0 163.6 17.2 -6.4 23.4 52 51 A F E -E 63 0A 3 103,-2.1 103,-0.4 -2,-0.3 11,-0.3 -0.893 36.6-179.7 -91.1 114.1 19.2 -3.6 21.9 53 52 A H E + 0 0 30 9,-0.8 2,-0.4 -2,-0.8 98,-0.2 0.607 63.8 37.8 -97.0 -8.8 19.2 -1.1 24.7 54 53 A R E +E 62 0A 21 8,-1.6 8,-3.0 96,-0.1 2,-0.4 -0.920 62.0 170.4-148.7 110.5 21.2 1.7 23.3 55 54 A V E -E 61 0A 0 94,-2.2 91,-2.2 -2,-0.4 94,-0.3 -0.988 8.1-173.2-129.5 120.9 20.9 2.8 19.6 56 55 A I E >> -E 60 0A 23 4,-2.8 3,-1.5 -2,-0.4 4,-1.4 -0.946 25.2-125.1-122.0 111.5 22.5 6.0 18.3 57 56 A P T 34 S+ 0 0 36 0, 0.0 86,-0.1 0, 0.0 82,-0.0 -0.225 95.8 16.9 -56.9 140.4 21.8 7.1 14.7 58 57 A Q T 34 S+ 0 0 137 1,-0.1 56,-0.0 57,-0.1 58,-0.0 0.648 130.1 52.5 69.3 19.3 24.9 7.7 12.6 59 58 A F T <4 S- 0 0 3 -3,-1.5 56,-2.5 1,-0.1 57,-0.8 0.333 101.9 -56.9-140.1 -74.5 26.9 5.7 15.1 60 59 A M E < -EF 56 114A 0 -4,-1.4 -4,-2.8 54,-0.3 2,-0.5 -0.985 29.3-109.8-171.7 166.5 25.9 2.1 16.2 61 60 A L E -EF 55 113A 1 52,-2.1 52,-2.4 -2,-0.3 2,-0.5 -0.979 32.9-158.9-109.5 127.0 23.4 -0.3 17.7 62 61 A Q E +EF 54 112A 0 -8,-3.0 -8,-1.6 -2,-0.5 -9,-0.8 -0.923 28.3 130.7-114.7 128.6 24.4 -1.7 21.2 63 62 A G E +EF 52 111A 0 48,-2.5 48,-1.8 -2,-0.5 -11,-0.2 -0.704 19.3 100.8-146.9-161.9 23.0 -4.9 22.6 64 63 A G + 0 0 0 -13,-0.6 2,-1.7 46,-0.3 3,-0.1 0.419 44.4 129.5 93.5 -0.7 23.9 -8.2 24.2 65 64 A D > + 0 0 1 -14,-0.5 4,-1.6 1,-0.2 -14,-0.3 -0.607 22.6 161.1 -88.9 82.9 23.1 -7.3 27.9 66 65 A F T 4 + 0 0 43 -2,-1.7 -1,-0.2 1,-0.2 -20,-0.1 0.474 68.0 50.5 -84.9 -0.1 21.0 -10.4 28.4 67 66 A T T 4 S+ 0 0 50 -3,-0.1 -1,-0.2 -17,-0.0 -2,-0.1 0.764 131.5 7.1-102.2 -35.4 21.2 -10.2 32.2 68 67 A R T 4 S- 0 0 149 0, 0.0 -2,-0.2 0, 0.0 4,-0.1 0.457 79.4-145.5-127.7 -7.1 20.3 -6.6 32.9 69 68 A H S < S+ 0 0 126 -4,-1.6 -3,-0.1 1,-0.1 -5,-0.0 0.708 81.0 78.1 49.2 30.2 19.1 -5.3 29.5 70 69 A N S S- 0 0 88 -7,-0.0 -1,-0.1 -16,-0.0 265,-0.1 0.328 112.9 -87.7-147.2 5.7 20.5 -1.8 30.2 71 70 A G S S+ 0 0 0 263,-0.1 265,-0.1 -6,-0.1 -2,-0.1 0.263 108.2 91.9 101.4 -11.0 24.3 -1.8 29.7 72 71 A T S S+ 0 0 94 263,-0.1 2,-0.1 -7,-0.1 262,-0.1 0.478 86.7 38.3 -94.8 -1.9 25.2 -2.9 33.3 73 72 A G + 0 0 17 2,-0.0 36,-0.3 262,-0.0 37,-0.3 -0.353 49.3 113.0-129.3-153.3 25.3 -6.6 32.6 74 73 A G - 0 0 18 -9,-0.2 2,-0.3 -2,-0.1 -9,-0.1 -0.124 35.5-144.1 96.5 157.8 26.1 -9.5 30.4 75 74 A K - 0 0 82 33,-0.1 5,-0.2 -2,-0.1 2,-0.2 -0.981 10.5-125.7-155.3 152.7 28.6 -12.3 30.8 76 75 A S B > -I 79 0B 3 3,-2.3 3,-1.4 -2,-0.3 33,-0.1 -0.499 31.2-107.2 -96.7 170.8 30.8 -14.3 28.4 77 76 A I T 3 S+ 0 0 30 1,-0.3 3,-0.1 31,-0.2 -1,-0.1 0.657 122.5 53.5 -70.3 -9.8 31.1 -18.1 27.9 78 77 A Y T 3 S- 0 0 78 1,-0.4 -1,-0.3 30,-0.1 2,-0.2 0.307 126.5 -82.1-102.1 -4.3 34.5 -17.8 29.8 79 78 A G B < S-I 76 0B 33 -3,-1.4 -3,-2.3 1,-0.1 -1,-0.4 -0.772 74.2 -33.4 128.7-167.0 33.0 -16.0 32.8 80 79 A E S S+ 0 0 162 -2,-0.2 2,-0.3 -5,-0.2 -1,-0.1 0.821 124.5 0.6 -66.1 -26.6 32.0 -12.5 33.7 81 80 A K - 0 0 123 -3,-0.2 2,-0.3 -6,-0.1 27,-0.2 -0.996 61.2-165.2-150.9 162.2 34.8 -11.0 31.6 82 81 A F B -J 107 0C 15 25,-1.8 25,-1.7 -2,-0.3 3,-0.1 -0.968 33.3 -84.0-143.2 163.8 37.6 -12.0 29.3 83 82 A A - 0 0 55 -2,-0.3 2,-0.5 23,-0.1 3,-0.1 -0.151 44.3 -98.0 -67.0 153.6 40.7 -10.3 27.8 84 83 A D - 0 0 28 1,-0.2 -1,-0.1 -53,-0.0 3,-0.1 -0.618 35.5-156.4 -63.6 118.8 40.9 -8.2 24.7 85 84 A E - 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