==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 17-FEB-04 1VAI . COMPND 2 MOLECULE: CYCLOPHILIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.KONNO,Y.SANO,K.OKUDAIRA,Y.KAWAGUCHI,Y.YAMAGISHI-OHMORI, . 336 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15197.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 219 65.2 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 . 102 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 . 4 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 . 31 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 36 10.7 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 1 1 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 . 5 2 8 4 2 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 . 2 0 0 0 0 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 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 A 0 0 27 0, 0.0 126,-0.5 0, 0.0 18,-0.2 0.000 360.0 360.0 360.0 53.4 48.4 50.2 5.4 2 2 A K + 0 0 48 124,-0.1 19,-0.3 1,-0.1 18,-0.2 -0.094 360.0 146.4-129.7 32.0 47.0 53.7 4.8 3 3 A G S S- 0 0 24 16,-0.2 18,-0.3 122,-0.1 -1,-0.1 0.807 71.9 -94.0 -36.6 -48.5 48.9 54.6 1.7 4 4 A D S S+ 0 0 55 16,-2.0 17,-0.1 1,-0.4 -1,-0.1 -0.215 88.1 102.1 162.4 -59.5 46.0 56.6 0.4 5 5 A P - 0 0 27 0, 0.0 15,-2.8 0, 0.0 2,-0.4 -0.224 50.0-155.5 -58.6 137.5 43.6 54.8 -2.0 6 6 A H E -A 19 0A 47 159,-0.4 159,-2.4 13,-0.2 2,-0.4 -0.947 9.5-168.8-114.9 134.6 40.3 53.6 -0.6 7 7 A V E -AB 18 164A 0 11,-2.2 11,-3.0 -2,-0.4 2,-0.6 -0.986 10.0-152.1-127.4 133.9 38.5 50.7 -2.3 8 8 A L E -AB 17 163A 41 155,-2.7 155,-2.0 -2,-0.4 2,-0.6 -0.916 5.9-165.1-107.4 124.5 35.0 49.5 -1.7 9 9 A L E -AB 16 162A 0 7,-3.1 7,-2.5 -2,-0.6 2,-0.7 -0.945 5.6-161.9-106.5 116.5 34.2 45.9 -2.4 10 10 A T E +AB 15 161A 36 151,-2.9 150,-1.7 -2,-0.6 151,-1.5 -0.901 18.4 176.3-102.1 112.4 30.5 45.3 -2.5 11 11 A T E > -AB 14 159A 6 3,-2.1 3,-1.4 -2,-0.7 148,-0.2 -0.683 47.5-105.6-110.9 166.8 29.8 41.6 -2.0 12 12 A S T 3 S+ 0 0 57 146,-2.0 147,-0.1 1,-0.3 3,-0.1 0.615 122.7 51.1 -65.6 -9.9 26.6 39.6 -1.8 13 13 A A T 3 S- 0 0 34 1,-0.4 -1,-0.3 145,-0.3 2,-0.2 0.473 125.7 -71.1-105.4 -5.8 27.4 39.3 2.0 14 14 A G E < -A 11 0A 22 -3,-1.4 -3,-2.1 2,-0.0 -1,-0.4 -0.798 61.0 -56.2 139.3 178.2 28.0 43.0 2.7 15 15 A N E -A 10 0A 85 -2,-0.2 2,-0.4 -5,-0.2 119,-0.2 -0.754 34.9-168.7-101.3 141.8 30.5 45.8 2.0 16 16 A I E -A 9 0A 0 -7,-2.5 -7,-3.1 -2,-0.4 2,-0.5 -0.992 7.9-158.1-126.3 125.5 34.2 45.8 2.9 17 17 A E E -AC 8 130A 52 113,-3.2 112,-2.5 -2,-0.4 113,-1.5 -0.893 10.6-164.7-107.0 135.5 36.2 49.0 2.6 18 18 A L E -AC 7 128A 0 -11,-3.0 -11,-2.2 -2,-0.5 2,-0.5 -0.880 15.4-155.4-120.4 150.0 39.9 49.0 2.2 19 19 A E E -AC 6 127A 33 108,-2.4 108,-1.9 -2,-0.3 2,-0.3 -0.992 23.1-146.5-122.0 119.8 42.7 51.5 2.6 20 20 A L E - C 0 126A 0 -15,-2.8 -16,-2.0 -2,-0.5 2,-1.3 -0.695 10.5-130.7 -94.3 141.5 45.8 50.6 0.6 21 21 A D > + 0 0 10 104,-2.4 4,-2.3 -2,-0.3 8,-0.2 -0.665 30.5 170.8 -90.9 83.7 49.4 51.4 1.6 22 22 A K T 4 S+ 0 0 115 -2,-1.3 -1,-0.2 1,-0.2 8,-0.1 0.775 76.4 54.5 -63.0 -29.5 50.8 53.1 -1.5 23 23 A Q T 4 S+ 0 0 173 1,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.908 118.7 30.8 -73.3 -41.9 54.0 54.1 0.3 24 24 A K T 4 S+ 0 0 102 1,-0.2 -2,-0.2 -3,-0.1 -1,-0.2 0.660 132.9 29.6 -91.8 -18.9 54.9 50.5 1.5 25 25 A A X + 0 0 0 -4,-2.3 4,-2.8 100,-0.2 5,-0.3 -0.426 66.4 155.0-138.9 61.4 53.4 48.5 -1.3 26 26 A P H > S+ 0 0 67 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.932 78.2 42.5 -55.6 -51.3 53.6 50.6 -4.5 27 27 A V H > S+ 0 0 65 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.917 116.4 47.5 -64.0 -44.6 53.6 47.8 -7.0 28 28 A S H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.895 113.9 48.4 -63.2 -41.4 50.9 45.7 -5.2 29 29 A V H X S+ 0 0 4 -4,-2.8 4,-2.9 2,-0.2 5,-0.3 0.932 112.2 46.9 -65.9 -47.0 48.7 48.8 -4.8 30 30 A Q H X S+ 0 0 109 -4,-2.5 4,-2.0 -5,-0.3 -2,-0.2 0.909 113.5 50.2 -61.0 -41.9 49.0 49.8 -8.5 31 31 A N H X S+ 0 0 15 -4,-2.2 4,-1.6 -5,-0.2 -2,-0.2 0.933 114.1 44.4 -60.9 -47.5 48.4 46.2 -9.6 32 32 A F H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.942 113.6 48.0 -63.5 -51.9 45.3 46.0 -7.4 33 33 A V H X S+ 0 0 20 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.830 108.6 56.3 -60.2 -34.2 43.8 49.4 -8.3 34 34 A D H X S+ 0 0 76 -4,-2.0 4,-1.5 -5,-0.3 -1,-0.2 0.904 108.1 48.0 -65.2 -41.1 44.4 48.6 -12.0 35 35 A Y H <>S+ 0 0 1 -4,-1.6 5,-2.0 2,-0.2 6,-0.5 0.933 114.6 44.7 -65.5 -46.7 42.3 45.4 -11.7 36 36 A V H ><5S+ 0 0 5 -4,-2.4 3,-1.6 1,-0.2 126,-0.2 0.943 112.3 51.2 -64.5 -44.7 39.5 47.2 -9.9 37 37 A N H 3<5S+ 0 0 109 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.798 108.6 52.9 -62.6 -28.3 39.5 50.1 -12.3 38 38 A S T 3<5S- 0 0 84 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.539 114.5-118.4 -83.4 -7.2 39.3 47.7 -15.2 39 39 A G T X 5S+ 0 0 25 -3,-1.6 3,-0.6 -4,-0.5 -3,-0.2 0.611 72.0 136.6 79.6 12.3 36.3 46.0 -13.6 40 40 A F T 3 < + 0 0 23 -5,-2.0 -4,-0.2 1,-0.2 -5,-0.1 0.864 66.9 50.7 -58.8 -41.5 38.3 42.8 -13.4 41 41 A Y T > S+ 0 0 0 -6,-0.5 3,-2.3 121,-0.1 118,-0.3 0.701 81.6 110.5 -73.9 -20.1 37.1 41.9 -9.9 42 42 A N T < S+ 0 0 50 -3,-0.6 118,-0.2 1,-0.3 119,-0.1 -0.359 90.6 9.5 -58.5 130.1 33.4 42.4 -10.7 43 43 A N T 3 S+ 0 0 91 116,-2.9 19,-0.4 1,-0.3 -1,-0.3 0.595 99.3 122.5 74.0 11.8 31.7 39.0 -10.7 44 44 A T E < -D 159 0A 0 -3,-2.3 115,-2.9 115,-0.6 -1,-0.3 -0.542 51.0-138.9 -93.0 171.5 34.7 37.2 -9.2 45 45 A T E -D 158 0A 8 15,-2.0 13,-1.4 113,-0.2 2,-1.0 -0.694 22.6-106.7-126.8 176.8 34.2 35.3 -5.9 46 46 A F + 0 0 1 111,-1.6 111,-0.4 11,-0.2 11,-0.3 -0.889 46.9 173.5-102.0 91.9 35.8 34.5 -2.6 47 47 A H + 0 0 9 -2,-1.0 2,-0.4 9,-0.4 10,-0.2 0.554 59.2 49.3 -82.8 -11.6 36.6 31.0 -3.7 48 48 A R E +E 56 0A 92 8,-1.8 8,-3.3 104,-0.1 2,-0.4 -0.949 64.2 171.0-135.4 114.1 38.6 30.0 -0.6 49 49 A V E +E 55 0A 1 102,-2.3 6,-0.2 -2,-0.4 90,-0.0 -0.983 5.1 172.3-129.5 125.6 37.2 30.5 2.9 50 50 A I E >> -E 54 0A 37 4,-2.5 3,-1.7 -2,-0.4 4,-1.2 -0.944 30.2-128.2-134.7 112.7 38.7 29.2 6.1 51 51 A P T 34 S+ 0 0 78 0, 0.0 89,-0.1 0, 0.0 85,-0.1 -0.297 95.2 17.2 -59.9 138.1 37.4 30.3 9.5 52 52 A G T 34 S+ 0 0 58 1,-0.1 84,-0.0 55,-0.1 57,-0.0 0.598 129.5 52.9 76.7 11.4 40.1 31.6 11.9 53 53 A F T <4 S- 0 0 44 -3,-1.7 54,-1.6 1,-0.2 55,-0.8 0.422 103.8 -62.4-135.9 -78.6 42.5 32.0 9.0 54 54 A M E < -EF 50 106A 3 -4,-1.2 -4,-2.5 52,-0.2 2,-0.4 -0.986 25.8-120.5-171.1 172.2 41.4 34.0 5.9 55 55 A I E -EF 49 105A 0 50,-1.7 50,-2.5 -2,-0.3 2,-0.4 -0.997 29.5-163.0-128.8 130.5 39.1 34.5 3.0 56 56 A Q E +EF 48 104A 18 -8,-3.3 -8,-1.8 -2,-0.4 -9,-0.4 -0.938 21.4 135.9-121.2 140.2 40.7 34.6 -0.5 57 57 A G E + F 0 103A 0 46,-2.5 46,-2.0 -2,-0.4 -11,-0.2 -0.826 22.5 99.1-157.1-165.8 39.2 35.9 -3.8 58 58 A G S S+ 0 0 0 -13,-1.4 -12,-0.1 -2,-0.2 -1,-0.1 0.745 81.3 70.4 84.1 26.9 39.7 37.8 -7.0 59 59 A G S S+ 0 0 1 -14,-0.5 8,-2.4 1,-0.3 2,-0.3 0.579 83.8 52.4-142.8 -24.6 40.4 35.0 -9.4 60 60 A F B -I 66 0B 5 -15,-0.4 -15,-2.0 6,-0.2 -1,-0.3 -0.861 61.8-132.9-124.1 156.2 37.3 32.8 -10.2 61 61 A T > - 0 0 41 4,-2.1 3,-1.9 -2,-0.3 -17,-0.1 -0.344 46.4 -89.2 -91.3 178.2 33.8 33.3 -11.3 62 62 A E T 3 S+ 0 0 110 -19,-0.4 -18,-0.1 1,-0.3 -1,-0.1 0.788 130.3 56.0 -59.6 -29.5 30.7 31.6 -9.7 63 63 A Q T 3 S- 0 0 180 2,-0.1 -1,-0.3 93,-0.0 3,-0.1 0.174 121.9-110.2 -89.6 18.9 31.2 28.6 -12.1 64 64 A M < + 0 0 33 -3,-1.9 2,-0.5 1,-0.2 -2,-0.2 0.849 68.3 150.3 55.0 39.1 34.8 28.3 -10.8 65 65 A Q - 0 0 51 0, 0.0 -4,-2.1 0, 0.0 2,-0.4 -0.873 44.8-128.3 -99.1 131.4 36.2 29.5 -14.1 66 66 A Q B -I 60 0B 108 -2,-0.5 -6,-0.2 -6,-0.2 2,-0.2 -0.679 16.0-133.7 -85.8 130.7 39.5 31.4 -13.7 67 67 A K - 0 0 59 -8,-2.4 -1,-0.0 -2,-0.4 -27,-0.0 -0.571 26.5-109.4 -79.7 144.3 39.8 34.8 -15.3 68 68 A K - 0 0 91 -2,-0.2 -1,-0.1 1,-0.0 2,-0.0 -0.649 43.6-160.3 -75.6 116.2 43.0 35.4 -17.3 69 69 A P - 0 0 45 0, 0.0 -1,-0.0 0, 0.0 -10,-0.0 -0.197 20.0 -93.7 -89.2-176.6 44.9 38.0 -15.2 70 70 A N - 0 0 88 1,-0.2 31,-0.1 -39,-0.1 -39,-0.0 -0.328 65.4 -60.3 -87.2 175.2 47.7 40.4 -16.1 71 71 A P - 0 0 101 0, 0.0 -1,-0.2 0, 0.0 27,-0.0 -0.199 66.4 -93.3 -58.2 151.2 51.4 39.4 -15.7 72 72 A P - 0 0 79 0, 0.0 2,-0.2 0, 0.0 28,-0.2 -0.189 39.7-135.8 -63.5 155.8 52.7 38.5 -12.2 73 73 A I B -J 99 0C 22 26,-2.3 26,-0.6 1,-0.1 2,-0.1 -0.707 22.9 -90.6-113.8 164.6 54.2 41.1 -9.9 74 74 A K - 0 0 141 -2,-0.2 2,-0.5 24,-0.1 23,-0.1 -0.421 46.7-106.9 -71.7 147.5 57.2 41.3 -7.6 75 75 A N - 0 0 18 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.645 30.4-175.9 -80.3 124.1 56.7 40.3 -4.0 76 76 A E > + 0 0 24 -2,-0.5 3,-1.4 1,-0.2 48,-0.2 0.100 45.0 121.3-106.0 21.8 56.7 43.2 -1.6 77 77 A A G > + 0 0 4 1,-0.3 3,-0.6 44,-0.2 38,-0.4 0.702 64.6 69.2 -58.7 -19.6 56.4 41.2 1.6 78 78 A D G 3 + 0 0 99 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.132 68.6 99.7 -88.1 25.2 59.7 42.7 2.8 79 79 A N G < S- 0 0 28 -3,-1.4 -1,-0.2 2,-0.2 -2,-0.1 0.367 99.6-110.4 -88.7 4.0 58.0 46.1 3.3 80 80 A G S < S+ 0 0 62 -3,-0.6 2,-0.3 1,-0.3 -2,-0.1 0.416 75.4 130.3 85.9 -4.5 57.6 45.5 7.0 81 81 A L - 0 0 32 43,-0.2 34,-0.3 -57,-0.1 43,-0.3 -0.650 47.0-141.5 -84.7 143.0 53.8 45.1 7.1 82 82 A R - 0 0 153 -2,-0.3 2,-1.9 -3,-0.1 29,-0.1 -0.729 18.7-114.4-107.4 156.3 52.5 42.0 8.9 83 83 A N + 0 0 1 -2,-0.3 27,-2.7 27,-0.2 2,-0.2 -0.425 59.0 152.9 -84.3 63.9 49.6 39.7 8.2 84 84 A T > - 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