==== 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 STRUCTURAL GENOMICS, UNKNOWN FUNCTION 20-APR-07 2YWO . COMPND 2 MOLECULE: PROBABLE THIOL-DISULFIDE ISOMERASE/THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR A.EBIHARA,M.MANZOKU,S.YOKOYAMA,S.KURAMITSU,RIKEN STRUCTURAL . 188 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9290.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 112 59.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 12.2 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 . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 15 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 17.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.6 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 1 1 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 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 PARALLEL BRIDGES PER LADDER . 2 1 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 X 0 0 170 0, 0.0 187,-0.3 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 161.8 43.9 24.6 16.6 2 2 A L + 0 0 99 185,-0.2 2,-0.4 183,-0.1 185,-0.2 -0.308 360.0 178.1 -53.8 122.0 41.6 21.6 17.4 3 3 A Q B -A 186 0A 57 183,-2.1 183,-2.0 1,-0.1 185,-0.0 -0.996 51.8 -1.4-136.5 140.0 38.0 22.6 16.9 4 4 A Y S S- 0 0 37 -2,-0.4 -1,-0.1 181,-0.2 3,-0.1 0.879 74.3-178.4 54.3 46.0 34.7 20.7 17.1 5 5 A P - 0 0 51 0, 0.0 -1,-0.1 0, 0.0 182,-0.0 -0.437 34.8 -95.4 -71.9 152.2 36.1 17.3 18.1 6 6 A E - 0 0 84 1,-0.1 107,-0.1 -2,-0.1 108,-0.1 -0.223 47.3 -89.1 -64.3 157.4 33.6 14.5 18.6 7 7 A L - 0 0 8 105,-0.6 -1,-0.1 106,-0.1 2,-0.1 -0.539 50.8-128.4 -67.9 123.2 32.3 13.8 22.1 8 8 A P > - 0 0 71 0, 0.0 3,-1.6 0, 0.0 121,-0.2 -0.423 28.0 -89.9 -75.8 153.6 34.7 11.2 23.5 9 9 A L T 3 S+ 0 0 88 1,-0.2 121,-0.2 -2,-0.1 123,-0.0 -0.240 113.0 30.1 -58.6 150.1 33.5 7.9 25.0 10 10 A E T 3 S+ 0 0 86 119,-3.6 -1,-0.2 1,-0.3 120,-0.1 0.374 84.6 141.2 77.8 -1.1 32.8 8.1 28.8 11 11 A S < - 0 0 15 -3,-1.6 118,-2.3 118,-0.2 -1,-0.3 -0.483 57.8-106.4 -71.1 139.3 31.8 11.8 28.5 12 12 A P B -B 128 0B 88 0, 0.0 116,-0.2 0, 0.0 115,-0.1 -0.290 42.6 -84.8 -66.0 153.1 28.8 12.6 30.7 13 13 A L - 0 0 31 114,-1.9 2,-0.8 1,-0.1 16,-0.0 -0.268 37.2-134.4 -57.0 137.2 25.4 13.2 29.3 14 14 A I - 0 0 50 -3,-0.1 -1,-0.1 94,-0.0 14,-0.1 -0.900 27.1-138.2 -97.9 107.6 24.9 16.8 28.1 15 15 A D + 0 0 62 -2,-0.8 2,-0.3 13,-0.1 12,-0.0 -0.244 30.2 165.0 -67.8 154.8 21.5 17.8 29.5 16 16 A A - 0 0 15 2,-0.1 12,-2.4 0, 0.0 2,-0.5 -0.953 27.9-143.8-165.9 149.0 19.0 19.8 27.5 17 17 A E E +C 27 0C 85 -2,-0.3 10,-0.2 10,-0.2 -2,-0.0 -0.994 31.5 163.3-123.4 121.0 15.3 20.6 27.6 18 18 A L E -C 26 0C 19 8,-2.5 8,-3.0 -2,-0.5 2,-0.2 -0.949 33.9-109.3-137.6 157.0 13.4 20.8 24.3 19 19 A P E -C 25 0C 43 0, 0.0 83,-2.5 0, 0.0 6,-0.2 -0.587 16.2-140.5 -89.4 149.1 9.8 20.8 23.1 20 20 A D > - 0 0 6 4,-2.3 3,-2.9 81,-0.2 81,-0.2 -0.948 18.7-134.6-104.4 124.0 8.1 18.0 21.2 21 21 A P T 3 S+ 0 0 48 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.690 104.8 63.3 -52.3 -21.2 5.8 19.5 18.5 22 22 A R T 3 S- 0 0 107 78,-0.3 2,-0.1 1,-0.3 63,-0.0 0.609 125.9 -70.2 -80.1 -12.3 3.1 17.1 19.5 23 23 A G S < S+ 0 0 43 -3,-2.9 -1,-0.3 1,-0.3 -3,-0.0 -0.302 88.7 39.1 131.1 143.9 3.0 18.7 23.0 24 24 A G - 0 0 53 -2,-0.1 -4,-2.3 -3,-0.1 -1,-0.3 0.016 68.2 -93.8 80.9 170.4 5.1 19.1 26.1 25 25 A R E -C 19 0C 135 -6,-0.2 2,-0.4 76,-0.0 -8,-0.0 -0.919 30.3-156.2-124.4 150.6 8.7 19.6 26.9 26 26 A Y E -C 18 0C 71 -8,-3.0 -8,-2.5 -2,-0.3 2,-0.5 -0.991 6.9-152.6-133.9 139.8 11.4 17.0 27.7 27 27 A R E > -C 17 0C 95 -2,-0.4 3,-2.0 -10,-0.2 4,-0.5 -0.931 19.3-136.6-109.6 129.9 14.7 17.1 29.6 28 28 A L G > S+ 0 0 1 -12,-2.4 3,-0.9 -2,-0.5 -1,-0.1 0.847 105.0 54.8 -54.3 -35.0 17.3 14.5 28.6 29 29 A S G 3 S+ 0 0 51 -13,-0.2 -1,-0.3 1,-0.2 -12,-0.1 0.576 91.2 75.1 -77.2 -8.0 18.1 13.8 32.2 30 30 A Q G < S+ 0 0 89 -3,-2.0 2,-0.5 2,-0.0 -1,-0.2 0.706 74.4 90.2 -75.6 -23.5 14.5 13.1 33.1 31 31 A F < - 0 0 24 -3,-0.9 36,-0.1 -4,-0.5 -5,-0.0 -0.661 54.3-176.4 -77.2 125.4 14.6 9.6 31.4 32 32 A H + 0 0 159 -2,-0.5 -1,-0.1 3,-0.0 4,-0.1 0.241 33.0 128.1-112.1 16.4 15.6 7.0 34.0 33 33 A E S S- 0 0 65 2,-0.1 32,-0.2 1,-0.1 33,-0.1 -0.266 75.1-105.1 -65.4 157.2 15.9 3.8 32.0 34 34 A P S S+ 0 0 64 0, 0.0 93,-0.3 0, 0.0 2,-0.3 0.901 105.2 30.5 -50.9 -45.6 19.2 1.9 32.3 35 35 A L E -d 66 0D 4 30,-2.3 32,-2.8 90,-0.1 2,-0.4 -0.833 68.8-159.2-117.6 155.6 20.3 3.1 28.9 36 36 A L E -dE 67 123D 0 87,-2.2 87,-3.2 -2,-0.3 2,-0.6 -0.987 0.6-164.2-137.6 125.1 19.6 6.2 26.9 37 37 A A E -dE 68 122D 0 30,-3.2 32,-2.0 -2,-0.4 2,-0.6 -0.938 4.4-166.9-113.1 113.3 19.9 6.6 23.1 38 38 A V E -dE 69 121D 0 83,-3.3 83,-2.4 -2,-0.6 2,-0.5 -0.896 9.4-168.7-100.7 121.1 19.9 10.2 21.8 39 39 A V E -dE 70 120D 1 30,-3.1 32,-2.7 -2,-0.6 2,-0.5 -0.933 15.0-151.1-119.4 116.2 19.4 10.3 18.0 40 40 A F E +dE 71 119D 1 79,-2.7 79,-1.7 -2,-0.5 2,-0.2 -0.719 44.4 133.6 -82.0 123.5 19.9 13.4 15.9 41 41 A X E -d 72 0D 2 30,-2.7 32,-0.6 -2,-0.5 33,-0.4 -0.708 35.5-152.8-148.5-162.6 17.6 13.1 12.9 42 42 A C - 0 0 1 -2,-0.2 40,-0.1 30,-0.2 30,-0.0 -0.932 32.7 -96.5-168.2-175.0 15.1 14.9 10.7 43 43 A N S S+ 0 0 10 -2,-0.3 39,-0.1 1,-0.1 -1,-0.0 0.702 107.0 33.8 -93.8 -24.7 12.0 14.2 8.5 44 44 A H S S+ 0 0 35 35,-0.1 -1,-0.1 4,-0.0 38,-0.0 0.632 76.8 115.8-110.7 -15.4 13.4 14.1 4.9 45 45 A C >> - 0 0 3 1,-0.2 4,-3.0 2,-0.1 3,-0.8 -0.358 59.2-141.6 -59.5 126.6 16.9 12.6 4.9 46 46 A P H 3> S+ 0 0 63 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.788 103.1 58.1 -59.7 -26.7 16.9 9.2 3.0 47 47 A Y H 34 S+ 0 0 53 70,-0.2 4,-0.3 2,-0.2 91,-0.1 0.821 111.4 40.4 -72.2 -32.7 19.3 7.9 5.6 48 48 A V H X> S+ 0 0 0 -3,-0.8 4,-2.3 69,-0.2 3,-1.1 0.897 113.4 53.9 -80.2 -43.2 16.7 8.6 8.4 49 49 A K H 3< S+ 0 0 103 -4,-3.0 4,-0.4 1,-0.3 -2,-0.2 0.853 111.0 46.5 -59.1 -36.2 13.8 7.4 6.3 50 50 A G T 3< S+ 0 0 16 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.580 122.3 34.5 -83.7 -10.0 15.5 4.1 5.6 51 51 A S T <> S+ 0 0 0 -3,-1.1 4,-2.4 -4,-0.3 -2,-0.2 0.492 91.0 86.7-120.1 -8.8 16.5 3.6 9.3 52 52 A I H X S+ 0 0 1 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.845 87.1 58.6 -63.0 -31.2 13.6 5.1 11.3 53 53 A G H > S+ 0 0 48 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.941 109.2 43.8 -62.3 -45.3 11.8 1.7 11.0 54 54 A E H > S+ 0 0 37 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.889 111.8 53.3 -65.9 -43.0 14.7 0.0 12.8 55 55 A L H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.915 111.8 45.0 -59.5 -44.2 15.0 2.8 15.3 56 56 A V H X S+ 0 0 20 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.902 112.5 51.8 -67.2 -38.9 11.3 2.5 16.3 57 57 A A H X S+ 0 0 59 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.860 110.8 48.5 -64.7 -36.5 11.6 -1.3 16.4 58 58 A L H X S+ 0 0 9 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.927 110.7 50.1 -69.1 -44.7 14.6 -1.0 18.7 59 59 A A H < S+ 0 0 3 -4,-2.4 -2,-0.2 2,-0.2 7,-0.2 0.902 112.6 48.5 -59.4 -40.8 12.7 1.4 20.9 60 60 A E H >< S+ 0 0 95 -4,-2.5 3,-1.5 1,-0.2 -2,-0.2 0.961 112.1 47.3 -64.2 -52.0 9.8 -1.0 21.0 61 61 A R H 3< S+ 0 0 177 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.852 116.7 44.7 -58.4 -37.3 11.9 -4.0 21.8 62 62 A Y T >X S+ 0 0 5 -4,-2.5 3,-2.8 -5,-0.1 4,-2.8 0.120 74.7 151.5 -99.0 22.3 13.8 -2.1 24.6 63 63 A R T <4 S+ 0 0 131 -3,-1.5 4,-0.1 1,-0.3 -3,-0.1 -0.301 78.3 12.3 -54.0 128.9 10.8 -0.4 26.3 64 64 A G T 34 S+ 0 0 53 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.272 128.4 60.1 85.1 -10.7 11.8 0.0 29.9 65 65 A K T <4 S+ 0 0 108 -3,-2.8 -30,-2.3 1,-0.3 2,-0.4 0.719 109.7 26.8-113.5 -43.0 15.5 -0.8 29.2 66 66 A V E < -d 35 0D 5 -4,-2.8 2,-0.4 -7,-0.2 -1,-0.3 -0.980 69.9-149.5-129.5 116.8 16.6 1.8 26.7 67 67 A A E -d 36 0D 9 -32,-2.8 -30,-3.2 -2,-0.4 2,-0.4 -0.734 16.8-155.1 -84.5 130.5 15.0 5.3 26.5 68 68 A F E +d 37 0D 6 -2,-0.4 2,-0.3 -32,-0.2 -30,-0.2 -0.864 14.4 178.9-108.4 145.2 15.0 6.7 23.0 69 69 A V E -d 38 0D 0 -32,-2.0 -30,-3.1 -2,-0.4 2,-0.3 -0.962 12.5-155.1-147.0 122.1 14.9 10.4 22.1 70 70 A G E -df 39 100D 0 29,-2.9 31,-3.5 -2,-0.3 2,-0.4 -0.787 8.6-164.8 -98.2 143.4 15.0 11.9 18.6 71 71 A I E -df 40 101D 1 -32,-2.7 -30,-2.7 -2,-0.3 2,-0.6 -0.988 7.1-163.4-132.6 122.8 16.2 15.5 18.0 72 72 A N E +df 41 102D 0 29,-3.3 31,-3.0 -2,-0.4 -30,-0.2 -0.934 18.2 164.0-105.1 114.0 15.7 17.5 14.9 73 73 A A + 0 0 4 -2,-0.6 -1,-0.1 -32,-0.6 -31,-0.1 0.413 30.4 133.6-107.7 -0.9 18.1 20.5 14.7 74 74 A N - 0 0 3 -33,-0.4 2,-1.2 1,-0.1 103,-0.2 -0.092 67.6-108.0 -58.8 144.9 17.6 21.2 11.0 75 75 A D > - 0 0 7 101,-1.9 4,-1.4 1,-0.2 3,-0.3 -0.606 37.7-176.8 -71.4 98.1 17.1 24.7 9.5 76 76 A Y T 4 S+ 0 0 51 -2,-1.2 7,-0.2 2,-0.2 -1,-0.2 0.552 73.9 68.5 -79.4 -8.8 13.4 24.3 8.6 77 77 A E T 4 S+ 0 0 114 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.901 113.8 32.0 -72.7 -38.0 13.1 27.7 7.0 78 78 A K T 4 S+ 0 0 142 -3,-0.3 -2,-0.2 1,-0.3 -1,-0.2 0.721 129.9 41.0 -86.3 -26.2 15.4 26.4 4.3 79 79 A Y >< + 0 0 67 -4,-1.4 3,-2.0 1,-0.1 -1,-0.3 -0.772 66.1 179.9-126.8 84.7 14.1 22.8 4.6 80 80 A P G > S+ 0 0 87 0, 0.0 3,-1.9 0, 0.0 6,-0.2 0.750 77.7 69.9 -54.1 -31.4 10.2 23.0 5.0 81 81 A E G 3 S+ 0 0 98 1,-0.3 -5,-0.1 5,-0.1 -2,-0.0 0.703 97.4 53.6 -62.7 -19.6 10.0 19.2 5.2 82 82 A D G < S+ 0 0 0 -3,-2.0 -1,-0.3 -6,-0.1 -6,-0.2 0.235 81.1 129.6 -99.5 12.1 11.7 19.5 8.6 83 83 A A S <> S- 0 0 23 -3,-1.9 4,-1.7 -7,-0.2 3,-0.3 -0.249 73.3-107.3 -65.9 155.1 9.2 22.0 10.1 84 84 A P H > S+ 0 0 34 0, 0.0 4,-1.5 0, 0.0 -1,-0.1 0.849 120.5 51.2 -50.7 -42.4 7.7 21.3 13.6 85 85 A E H > S+ 0 0 176 1,-0.2 4,-1.4 2,-0.2 3,-0.2 0.911 109.0 50.9 -64.2 -40.3 4.3 20.5 12.1 86 86 A K H > S+ 0 0 105 -3,-0.3 4,-2.1 -6,-0.2 -1,-0.2 0.808 103.9 60.5 -65.7 -29.6 5.9 18.0 9.7 87 87 A X H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.909 102.4 50.4 -63.8 -43.8 7.7 16.4 12.7 88 88 A A H X S+ 0 0 31 -4,-1.5 4,-1.5 1,-0.2 -1,-0.2 0.879 113.2 45.9 -61.9 -39.9 4.3 15.5 14.3 89 89 A A H X S+ 0 0 57 -4,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.837 111.4 52.2 -72.1 -35.3 3.1 13.9 11.0 90 90 A F H X S+ 0 0 10 -4,-2.1 4,-2.0 2,-0.2 6,-0.2 0.920 109.4 49.2 -66.6 -44.5 6.4 12.1 10.5 91 91 A A H <>S+ 0 0 3 -4,-2.5 5,-2.4 1,-0.2 4,-0.5 0.868 113.0 48.5 -62.3 -37.4 6.2 10.6 14.1 92 92 A E H ><5S+ 0 0 158 -4,-1.5 3,-0.7 3,-0.2 -2,-0.2 0.923 111.1 49.5 -68.6 -45.0 2.7 9.6 13.4 93 93 A E H 3<5S+ 0 0 144 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.800 120.4 35.7 -65.0 -31.5 3.6 7.9 10.0 94 94 A H T 3<5S- 0 0 54 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.305 107.9-115.4-108.6 10.1 6.5 6.0 11.5 95 95 A G T < 5 + 0 0 43 -3,-0.7 2,-1.7 -4,-0.5 -3,-0.2 0.849 45.5 174.5 60.5 36.0 5.1 5.2 15.0 96 96 A I < + 0 0 2 -5,-2.4 -1,-0.2 -6,-0.2 4,-0.1 -0.597 4.8 167.8 -76.1 88.1 7.7 7.2 16.8 97 97 A F + 0 0 82 -2,-1.7 -1,-0.2 -3,-0.2 3,-0.1 0.714 52.1 79.3 -75.4 -23.0 6.2 6.8 20.3 98 98 A F S S- 0 0 9 -3,-0.2 -29,-0.1 1,-0.2 -31,-0.0 -0.369 102.4 -70.4 -81.5 164.3 9.3 8.2 22.0 99 99 A P - 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