==== 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 01-JUN-05 2CVB . COMPND 2 MOLECULE: PROBABLE THIOL-DISULFIDE ISOMERASE/THIOREDOXIN; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR A.EBIHARA,S.YOKOYAMA,S.KURAMITSU,RIKEN STRUCTURAL GENOMICS/P . 187 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9067.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 113 60.4 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 12.3 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 . 19 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 33 17.6 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 2 1 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 2 A L 0 0 130 0, 0.0 2,-0.4 0, 0.0 185,-0.2 0.000 360.0 360.0 360.0 123.1 41.4 21.6 17.5 2 3 A Q B -A 185 0A 92 183,-2.3 183,-2.1 1,-0.1 185,-0.0 -0.998 360.0 -2.1-138.0 136.1 37.8 22.5 17.0 3 4 A Y S S- 0 0 38 -2,-0.4 -1,-0.1 181,-0.2 2,-0.1 0.908 73.9-176.7 57.1 49.5 34.5 20.7 17.4 4 5 A P - 0 0 56 0, 0.0 -1,-0.1 0, 0.0 182,-0.0 -0.463 33.8 -95.8 -74.2 150.6 36.0 17.3 18.4 5 6 A E - 0 0 81 1,-0.1 107,-0.1 -2,-0.1 108,-0.1 -0.238 46.2 -90.7 -64.2 155.4 33.4 14.5 18.9 6 7 A L - 0 0 8 105,-0.7 -1,-0.1 -3,-0.1 3,-0.1 -0.537 50.6-128.2 -66.6 120.9 32.2 13.7 22.4 7 8 A P > - 0 0 73 0, 0.0 3,-1.5 0, 0.0 121,-0.2 -0.349 28.2 -88.5 -73.2 155.9 34.6 11.0 23.7 8 9 A L T 3 S+ 0 0 98 1,-0.2 121,-0.2 121,-0.1 123,-0.0 -0.260 113.5 30.8 -60.5 150.6 33.5 7.7 25.2 9 10 A E T 3 S+ 0 0 84 119,-3.4 -1,-0.2 1,-0.3 120,-0.1 0.412 85.4 141.1 77.5 1.5 32.7 7.8 29.0 10 11 A S < - 0 0 14 -3,-1.5 118,-2.4 118,-0.2 -1,-0.3 -0.482 57.7-105.4 -73.1 142.6 31.7 11.5 28.7 11 12 A P B -B 127 0B 91 0, 0.0 116,-0.2 0, 0.0 115,-0.1 -0.318 42.3 -87.1 -68.2 153.2 28.6 12.4 30.9 12 13 A L - 0 0 32 114,-1.9 2,-0.8 1,-0.1 16,-0.0 -0.342 36.7-134.6 -59.5 134.3 25.2 12.9 29.4 13 14 A I - 0 0 47 -3,-0.1 -1,-0.1 94,-0.0 14,-0.1 -0.872 26.9-135.4 -95.0 110.5 24.7 16.5 28.3 14 15 A D + 0 0 74 -2,-0.8 2,-0.3 13,-0.1 12,-0.0 -0.255 29.8 169.9 -67.9 154.9 21.2 17.4 29.5 15 16 A A - 0 0 15 2,-0.1 12,-2.6 92,-0.0 2,-0.5 -0.965 24.5-149.8-162.3 148.0 18.6 19.2 27.4 16 17 A E E +C 26 0C 67 -2,-0.3 10,-0.2 10,-0.2 -2,-0.0 -0.989 31.4 160.8-127.7 117.9 15.0 20.1 27.7 17 18 A L E -C 25 0C 15 8,-2.4 8,-3.1 -2,-0.5 2,-0.2 -0.937 35.5-106.4-137.5 159.8 13.1 20.4 24.4 18 19 A P E -C 24 0C 42 0, 0.0 83,-2.5 0, 0.0 6,-0.2 -0.563 17.3-140.9 -89.1 149.3 9.6 20.4 23.0 19 20 A D > - 0 0 8 4,-2.4 3,-2.6 81,-0.2 81,-0.2 -0.952 18.0-136.1-105.5 123.3 7.9 17.6 21.0 20 21 A P T 3 S+ 0 0 49 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.718 104.5 61.8 -52.1 -24.3 5.7 19.1 18.2 21 22 A R T 3 S- 0 0 92 78,-0.3 2,-0.1 1,-0.3 63,-0.0 0.646 126.9 -68.4 -77.5 -16.2 3.0 16.6 19.2 22 23 A G S < S+ 0 0 42 -3,-2.6 -1,-0.3 1,-0.3 0, 0.0 -0.338 88.9 38.2 135.0 143.6 2.8 18.1 22.6 23 24 A G - 0 0 52 -2,-0.1 -4,-2.4 -3,-0.1 2,-0.3 0.007 67.1 -95.2 82.0 170.3 4.7 18.5 25.8 24 25 A R E -C 18 0C 130 -6,-0.2 2,-0.4 76,-0.1 -8,-0.0 -0.954 30.5-156.1-127.1 146.9 8.4 19.1 26.7 25 26 A Y E -C 17 0C 70 -8,-3.1 -8,-2.4 -2,-0.3 2,-0.4 -0.965 7.7-150.5-130.1 144.4 11.0 16.5 27.6 26 27 A R E > -C 16 0C 115 -2,-0.4 3,-1.5 -10,-0.2 4,-0.4 -0.923 18.1-137.9-109.8 133.6 14.3 16.6 29.6 27 28 A L G > S+ 0 0 1 -12,-2.6 3,-0.9 -2,-0.4 -1,-0.1 0.860 105.2 54.2 -59.3 -34.7 17.0 14.1 28.6 28 29 A S G 3 S+ 0 0 54 -13,-0.3 -1,-0.3 1,-0.2 -12,-0.1 0.556 90.8 75.7 -77.3 -7.5 17.7 13.4 32.3 29 30 A Q G < S+ 0 0 89 -3,-1.5 2,-0.5 2,-0.0 -1,-0.2 0.689 74.9 90.4 -76.5 -20.1 14.1 12.5 33.0 30 31 A F < - 0 0 27 -3,-0.9 36,-0.1 -4,-0.4 -5,-0.0 -0.688 52.7-179.5 -81.2 123.3 14.5 9.1 31.4 31 32 A H + 0 0 163 -2,-0.5 -1,-0.1 3,-0.0 4,-0.1 0.264 31.7 128.4-110.4 12.7 15.5 6.6 34.0 32 33 A E S S- 0 0 60 2,-0.1 32,-0.2 1,-0.1 33,-0.1 -0.263 75.0-105.9 -62.8 155.7 15.8 3.3 31.9 33 34 A P S S+ 0 0 54 0, 0.0 2,-0.3 0, 0.0 93,-0.3 0.887 105.6 32.7 -51.4 -43.3 19.1 1.5 32.3 34 35 A L E -d 65 0D 0 30,-2.3 32,-2.7 90,-0.1 2,-0.4 -0.865 69.7-159.3-117.6 153.2 20.2 2.6 28.9 35 36 A L E -dE 66 122D 0 87,-2.2 87,-3.3 -2,-0.3 2,-0.6 -0.992 0.2-163.8-135.3 124.7 19.5 5.8 26.9 36 37 A A E -dE 67 121D 0 30,-3.4 32,-2.3 -2,-0.4 2,-0.6 -0.938 4.3-168.5-112.6 112.2 19.8 6.3 23.2 37 38 A V E -dE 68 120D 0 83,-3.0 83,-2.6 -2,-0.6 2,-0.5 -0.899 9.6-169.5-100.4 119.5 19.8 9.9 21.9 38 39 A V E -dE 69 119D 0 30,-3.3 32,-2.6 -2,-0.6 2,-0.5 -0.935 15.7-151.2-119.4 115.6 19.4 10.0 18.2 39 40 A F E +dE 70 118D 2 79,-2.7 79,-1.9 -2,-0.5 2,-0.2 -0.701 44.4 135.0 -80.8 124.1 19.9 13.1 16.1 40 41 A X E -d 71 0D 1 30,-2.9 32,-0.6 -2,-0.5 33,-0.4 -0.722 33.8-160.6-148.9-164.2 17.7 12.8 13.1 41 42 A C - 0 0 0 -2,-0.2 40,-0.1 30,-0.2 30,-0.0 -0.929 32.9-103.7-170.6-172.4 15.1 14.5 10.9 42 43 A N S S+ 0 0 7 -2,-0.3 39,-0.1 5,-0.1 6,-0.1 0.803 105.3 52.4 -99.4 -38.2 12.4 13.8 8.4 43 44 A H S S+ 0 0 25 35,-0.1 -1,-0.1 4,-0.1 38,-0.0 0.781 79.8 102.6 -71.4 -34.5 13.9 14.5 4.9 44 45 A a >> - 0 0 0 1,-0.1 4,-2.7 2,-0.1 3,-0.7 -0.346 61.0-149.4 -60.9 122.6 17.1 12.4 5.1 45 46 A P H 3> S+ 0 0 58 0, 0.0 4,-1.9 0, 0.0 -1,-0.1 0.739 99.2 59.9 -63.2 -21.5 17.0 9.1 3.2 46 47 A Y H 34 S+ 0 0 64 70,-0.2 4,-0.5 2,-0.2 91,-0.1 0.837 109.7 41.7 -74.2 -33.6 19.4 7.6 5.8 47 48 A V H X> S+ 0 0 0 -3,-0.7 4,-2.2 69,-0.2 3,-1.1 0.928 113.3 53.7 -75.9 -44.9 16.8 8.3 8.5 48 49 A K H 3< S+ 0 0 100 -4,-2.7 4,-0.4 1,-0.3 -2,-0.2 0.866 111.0 45.9 -56.5 -37.8 13.9 7.1 6.3 49 50 A G T 3< S+ 0 0 20 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.603 122.1 35.5 -83.1 -12.1 15.6 3.8 5.6 50 51 A S T <> S+ 0 0 0 -3,-1.1 4,-2.4 -4,-0.5 -2,-0.2 0.511 90.6 87.0-117.8 -7.6 16.6 3.2 9.2 51 52 A I H X S+ 0 0 1 -4,-2.2 4,-2.8 1,-0.2 5,-0.3 0.849 85.9 58.9 -62.9 -34.2 13.7 4.6 11.2 52 53 A G H > S+ 0 0 47 -4,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.939 110.4 42.8 -59.5 -44.3 11.8 1.3 11.0 53 54 A E H > S+ 0 0 40 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.907 112.1 53.7 -67.2 -43.1 14.7 -0.4 12.7 54 55 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.917 112.5 43.8 -57.6 -46.3 15.1 2.4 15.3 55 56 A V H X S+ 0 0 19 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.899 112.7 52.7 -66.8 -39.4 11.4 2.2 16.2 56 57 A A H X S+ 0 0 56 -4,-2.2 4,-2.6 -5,-0.3 -2,-0.2 0.870 109.8 48.5 -64.1 -39.1 11.6 -1.7 16.3 57 58 A L H X S+ 0 0 8 -4,-2.7 4,-2.7 2,-0.2 -1,-0.2 0.918 110.9 50.7 -66.3 -43.4 14.6 -1.5 18.6 58 59 A A H < S+ 0 0 3 -4,-2.2 -2,-0.2 -5,-0.2 7,-0.2 0.897 112.4 47.6 -61.2 -39.2 12.7 1.0 20.9 59 60 A E H >< S+ 0 0 98 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.945 112.9 47.2 -66.8 -49.0 9.7 -1.4 20.9 60 61 A R H 3< S+ 0 0 177 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.880 117.2 44.1 -60.8 -38.5 11.9 -4.5 21.7 61 62 A Y T >X S+ 0 0 6 -4,-2.7 4,-2.9 -5,-0.2 3,-2.6 0.097 75.7 152.0 -98.2 24.3 13.8 -2.6 24.5 62 63 A R T <4 S+ 0 0 129 -3,-1.3 4,-0.1 1,-0.3 -3,-0.1 -0.297 77.3 12.4 -54.9 131.1 10.8 -0.9 26.2 63 64 A G T 34 S+ 0 0 53 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.293 128.2 60.6 82.9 -11.0 11.8 -0.4 29.8 64 65 A K T <4 S+ 0 0 106 -3,-2.6 -30,-2.3 1,-0.3 2,-0.5 0.728 110.3 25.5-112.3 -46.1 15.4 -1.3 29.1 65 66 A V E < S-d 34 0D 4 -4,-2.9 2,-0.4 -7,-0.2 -1,-0.3 -0.982 70.6-150.4-126.9 118.7 16.6 1.4 26.6 66 67 A A E -d 35 0D 10 -32,-2.7 -30,-3.4 -2,-0.5 2,-0.4 -0.758 15.3-153.1 -88.1 131.4 14.9 4.8 26.4 67 68 A F E -d 36 0D 6 -2,-0.4 2,-0.4 -32,-0.2 -30,-0.2 -0.865 14.5-179.8-107.2 142.0 15.0 6.3 22.9 68 69 A V E -d 37 0D 0 -32,-2.3 -30,-3.3 -2,-0.4 2,-0.4 -0.979 11.3-156.3-141.3 125.1 14.9 10.0 22.2 69 70 A G E -df 38 99D 0 29,-2.9 31,-3.4 -2,-0.4 2,-0.4 -0.815 8.3-166.5-101.4 141.2 14.9 11.6 18.7 70 71 A I E -df 39 100D 0 -32,-2.6 -30,-2.9 -2,-0.4 2,-0.6 -0.986 7.6-165.9-131.9 123.7 16.2 15.1 18.1 71 72 A N E +df 40 101D 0 29,-3.3 31,-2.8 -2,-0.4 -30,-0.2 -0.944 17.8 162.7-108.1 115.4 15.7 17.2 14.9 72 73 A A + 0 0 4 -2,-0.6 -1,-0.1 -32,-0.6 -31,-0.1 0.286 30.8 135.0-112.9 8.2 17.9 20.2 14.9 73 74 A N - 0 0 1 -33,-0.4 2,-1.3 1,-0.1 103,-0.2 -0.167 67.1-106.9 -65.4 149.8 17.6 20.9 11.1 74 75 A D > - 0 0 8 101,-1.8 4,-2.1 1,-0.2 3,-0.4 -0.616 36.6-175.0 -74.1 96.1 17.0 24.3 9.5 75 76 A Y T 4 S+ 0 0 51 -2,-1.3 7,-0.2 1,-0.2 -1,-0.2 0.514 75.3 67.5 -77.3 -4.3 13.4 23.8 8.5 76 77 A E T 4 S+ 0 0 115 1,-0.1 -1,-0.2 2,-0.1 -2,-0.1 0.903 114.5 30.6 -76.8 -40.7 13.2 27.1 6.7 77 78 A K T 4 S+ 0 0 148 -3,-0.4 -2,-0.2 1,-0.3 -1,-0.1 0.795 131.2 40.3 -83.4 -30.9 15.7 25.8 4.1 78 79 A Y >< + 0 0 58 -4,-2.1 3,-2.5 1,-0.1 -1,-0.3 -0.699 67.8 177.0-120.8 77.9 14.4 22.2 4.6 79 80 A P G > S+ 0 0 84 0, 0.0 3,-1.7 0, 0.0 6,-0.2 0.726 76.0 68.9 -51.5 -29.0 10.6 22.5 4.9 80 81 A E G 3 S+ 0 0 112 1,-0.3 -5,-0.1 5,-0.1 -2,-0.0 0.714 97.2 55.0 -65.7 -19.8 10.2 18.7 5.1 81 82 A D G < S+ 0 0 0 -3,-2.5 -1,-0.3 -39,-0.1 -6,-0.2 0.214 81.2 129.6 -97.1 12.3 11.9 18.9 8.5 82 83 A A S <> S- 0 0 22 -3,-1.7 4,-1.8 -7,-0.2 3,-0.5 -0.286 73.4-107.1 -67.4 153.3 9.4 21.4 9.9 83 84 A P H > S+ 0 0 33 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.863 121.0 51.1 -47.2 -45.2 7.7 20.8 13.3 84 85 A E H > S+ 0 0 167 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.902 110.1 50.5 -61.9 -39.6 4.3 20.0 11.7 85 86 A K H > S+ 0 0 113 -3,-0.5 4,-2.3 -6,-0.2 -1,-0.2 0.804 103.9 59.2 -66.9 -32.2 6.1 17.5 9.5 86 87 A X H X S+ 0 0 1 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.923 104.6 49.6 -62.5 -45.1 7.8 15.9 12.5 87 88 A A H X S+ 0 0 19 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.923 113.2 46.1 -59.9 -45.2 4.5 15.1 14.0 88 89 A A H X S+ 0 0 55 -4,-1.7 4,-2.6 2,-0.2 -1,-0.2 0.840 111.6 52.0 -66.0 -36.5 3.3 13.5 10.7 89 90 A F H X S+ 0 0 10 -4,-2.3 4,-2.1 2,-0.2 6,-0.2 0.892 108.8 51.1 -66.5 -40.9 6.6 11.6 10.4 90 91 A A H X>S+ 0 0 2 -4,-2.5 5,-2.0 2,-0.2 4,-0.6 0.893 112.5 45.7 -63.9 -41.0 6.2 10.3 13.9 91 92 A E H ><5S+ 0 0 130 -4,-2.0 3,-0.7 3,-0.2 -2,-0.2 0.930 112.0 51.7 -67.9 -44.1 2.6 9.1 13.1 92 93 A E H 3<5S+ 0 0 139 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.856 120.6 32.5 -60.4 -40.0 3.7 7.5 9.8 93 94 A H H 3<5S- 0 0 54 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.293 107.7-115.5-104.4 10.2 6.6 5.5 11.3 94 95 A G T <<5 + 0 0 42 -3,-0.7 2,-1.8 -4,-0.6 -3,-0.2 0.829 44.0 176.6 60.8 34.2 5.1 4.8 14.8 95 96 A I < + 0 0 1 -5,-2.0 -1,-0.2 -6,-0.2 4,-0.1 -0.533 4.9 169.6 -72.3 87.0 7.7 6.8 16.6 96 97 A F + 0 0 82 -2,-1.8 -1,-0.2 -3,-0.2 3,-0.1 0.725 52.3 79.0 -73.6 -23.3 6.2 6.3 20.1 97 98 A F S S- 0 0 9 1,-0.2 -29,-0.1 -3,-0.2 -31,-0.0 -0.358 102.6 -69.9 -81.5 164.9 9.2 7.8 21.9 98 99 A P - 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