==== 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 03-DEC-01 1KIJ . COMPND 2 MOLECULE: DNA GYRASE SUBUNIT B; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR V.LAMOUR,L.HOERMANN,J.-M.JELTSCH,P.OUDET,D.MORAS . 768 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34154.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 572 74.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 151 19.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 1.2 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 . 46 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 84 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 236 30.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 0.9 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 5 2 2 2 0 2 0 0 0 0 2 0 0 0 0 0 3 3 0 0 0 1 0 1 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 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 0 PARALLEL BRIDGES PER LADDER . 4 6 0 2 4 1 5 4 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 . 4 2 0 2 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 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 9 A A 0 0 111 0, 0.0 478,-0.5 0, 0.0 479,-0.3 0.000 360.0 360.0 360.0 -47.0 -5.2 34.1 41.3 2 10 A I - 0 0 42 476,-0.1 2,-0.4 477,-0.1 476,-0.2 -0.579 360.0-156.1 -80.4 145.5 -1.8 32.6 40.5 3 11 A R E -A 477 0A 126 474,-2.4 474,-3.0 -2,-0.2 2,-0.6 -0.989 9.6-145.8-128.9 131.3 -1.0 29.2 42.0 4 12 A V E -A 476 0A 20 -2,-0.4 2,-0.7 472,-0.2 472,-0.2 -0.846 16.1-152.2 -94.1 124.5 2.4 27.7 42.8 5 13 A L - 0 0 9 470,-2.9 2,-0.5 -2,-0.6 470,-0.3 -0.873 10.7-159.1-101.6 113.5 2.3 23.9 42.3 6 14 A K > - 0 0 117 -2,-0.7 3,-1.5 468,-0.1 2,-0.1 -0.797 48.5 -40.5 -99.3 131.2 4.8 22.2 44.5 7 15 A G T > S- 0 0 35 -2,-0.5 3,-1.0 1,-0.3 4,-0.4 -0.329 126.7 -2.1 62.8-132.6 6.1 18.7 43.8 8 16 A L T >> S+ 0 0 19 79,-0.4 4,-1.6 1,-0.2 3,-0.6 0.625 115.5 82.9 -68.6 -14.1 3.6 16.1 42.5 9 17 A E H <> S+ 0 0 110 -3,-1.5 4,-1.7 1,-0.2 -1,-0.2 0.897 88.8 55.1 -56.0 -40.9 0.7 18.6 42.8 10 18 A G H <> S+ 0 0 1 -3,-1.0 4,-1.9 1,-0.2 -1,-0.2 0.814 101.8 56.8 -62.5 -33.6 1.8 20.0 39.4 11 19 A V H <4 S+ 0 0 0 -3,-0.6 -1,-0.2 -4,-0.4 -2,-0.2 0.932 111.8 40.2 -65.5 -46.8 1.5 16.6 37.7 12 20 A R H < S+ 0 0 67 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.791 113.4 57.0 -72.6 -25.8 -2.1 16.1 38.7 13 21 A H H < S+ 0 0 65 -4,-1.7 -2,-0.2 -5,-0.3 -1,-0.2 0.872 128.9 11.0 -71.1 -36.8 -2.8 19.7 37.9 14 22 A R >< + 0 0 67 -4,-1.9 3,-1.0 -5,-0.1 4,-0.4 -0.558 68.0 167.2-144.4 76.2 -1.5 19.3 34.3 15 23 A P T >> S+ 0 0 17 0, 0.0 4,-2.4 0, 0.0 3,-2.2 0.865 73.6 64.6 -57.7 -41.1 -1.0 15.7 33.3 16 24 A A H 3> S+ 0 0 24 1,-0.3 4,-1.8 2,-0.2 697,-0.6 0.766 93.9 61.8 -57.6 -26.5 -0.6 16.3 29.6 17 25 A M H <4 S+ 0 0 28 -3,-1.0 -1,-0.3 1,-0.2 -6,-0.1 0.710 114.8 34.4 -72.1 -18.3 2.6 18.3 30.3 18 26 A Y H <4 S+ 0 0 7 -3,-2.2 -2,-0.2 -4,-0.4 89,-0.2 0.749 136.5 18.9-104.1 -34.2 4.1 15.1 31.7 19 27 A I H < S- 0 0 0 -4,-2.4 -3,-0.2 692,-0.1 -2,-0.2 0.318 100.4-114.2-121.9 7.7 2.6 12.4 29.5 20 28 A G S < S- 0 0 0 -4,-1.8 689,-2.4 -5,-0.4 2,-0.3 0.002 82.9 -6.9 87.1 -30.7 1.4 14.3 26.5 21 29 A G - 0 0 3 687,-0.2 687,-0.1 -6,-0.2 691,-0.1 -0.955 63.9-110.1 178.2 168.0 -2.3 13.7 27.0 22 30 A T S S+ 0 0 47 -2,-0.3 2,-0.1 4,-0.1 -2,-0.1 0.006 85.5 87.4-106.3 29.0 -4.8 11.9 29.1 23 31 A G S > S- 0 0 29 147,-0.0 4,-2.4 149,-0.0 5,-0.2 -0.067 102.5 -56.1-103.4-152.6 -6.0 9.5 26.4 24 32 A V H > S+ 0 0 67 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.888 132.6 49.4 -58.5 -44.7 -4.8 6.0 25.3 25 33 A E H > S+ 0 0 57 2,-0.2 4,-1.3 1,-0.2 -1,-0.2 0.955 113.0 45.8 -62.3 -49.9 -1.2 7.2 24.5 26 34 A G H >> S+ 0 0 2 1,-0.2 4,-0.9 2,-0.2 3,-0.6 0.928 109.5 56.4 -58.1 -45.9 -0.8 8.9 27.9 27 35 A Y H >X S+ 0 0 3 -4,-2.4 3,-0.9 1,-0.3 4,-0.7 0.909 108.9 45.7 -51.9 -49.8 -2.3 6.0 29.7 28 36 A H H 3X S+ 0 0 2 -4,-2.0 4,-2.9 1,-0.2 -1,-0.3 0.712 97.5 70.9 -71.4 -20.5 0.3 3.5 28.3 29 37 A H H X S+ 0 0 2 -4,-1.6 3,-1.3 1,-0.2 4,-1.1 0.942 111.1 53.0 -65.6 -47.3 12.7 -2.6 35.5 39 47 A V H 3X S+ 0 0 1 -4,-2.8 4,-2.6 1,-0.3 3,-0.4 0.843 98.0 65.7 -58.2 -34.3 14.7 -2.7 32.3 40 48 A D H 3X S+ 0 0 22 -4,-2.2 4,-1.6 1,-0.2 -1,-0.3 0.849 98.9 53.8 -57.4 -33.9 17.2 -0.3 33.8 41 49 A E H <<>S+ 0 0 31 -3,-1.3 5,-2.4 -4,-0.8 6,-0.7 0.873 108.5 48.5 -67.2 -36.5 18.1 -3.1 36.2 42 50 A A H ><5S+ 0 0 13 -4,-1.1 3,-1.0 -3,-0.4 -2,-0.2 0.910 110.6 51.0 -67.5 -42.3 18.7 -5.5 33.2 43 51 A L H 3<5S+ 0 0 28 -4,-2.6 57,-0.3 1,-0.3 -2,-0.2 0.818 108.2 52.5 -64.1 -31.8 20.9 -2.8 31.5 44 52 A A T 3<5S- 0 0 27 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.590 120.1-114.2 -79.4 -11.3 22.9 -2.5 34.8 45 53 A G T < 5S+ 0 0 61 -3,-1.0 -3,-0.2 -4,-0.4 -2,-0.1 0.566 91.5 99.8 92.0 10.9 23.4 -6.3 34.7 46 54 A Y S - 0 0 24 4,-2.7 3,-2.3 -2,-0.8 146,-0.1 -0.440 18.9-114.8 -79.1 152.0 -4.7 -7.9 36.4 56 64 A E T 3 S+ 0 0 139 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.832 115.1 57.9 -54.1 -35.8 -8.5 -8.5 36.1 57 65 A D T 3 S- 0 0 96 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.399 123.5-102.6 -77.4 4.4 -9.3 -5.3 38.0 58 66 A G S < S+ 0 0 1 -3,-2.3 116,-0.4 1,-0.3 -2,-0.1 0.234 81.2 128.9 95.3 -15.4 -7.3 -3.3 35.4 59 67 A S - 0 0 7 104,-0.1 -4,-2.7 -5,-0.1 2,-0.4 -0.358 51.4-135.3 -72.5 157.2 -4.2 -2.8 37.5 60 68 A L E -CD 54 162B 0 102,-2.8 102,-2.1 -6,-0.2 2,-0.5 -0.958 10.9-155.8-118.4 131.5 -0.8 -3.6 36.0 61 69 A T E -CD 53 161B 1 -8,-2.9 -8,-2.8 -2,-0.4 2,-0.5 -0.922 8.9-175.7-110.0 127.4 1.9 -5.6 37.8 62 70 A V E +CD 52 160B 2 98,-2.9 98,-2.8 -2,-0.5 2,-0.5 -0.964 7.9 178.5-123.3 113.3 5.6 -5.2 36.8 63 71 A E E -CD 51 159B 30 -12,-2.6 -12,-3.1 -2,-0.5 2,-0.3 -0.959 3.2-179.2-121.3 129.3 8.1 -7.5 38.5 64 72 A D E -C 50 0B 14 94,-2.7 94,-0.5 -2,-0.5 -14,-0.2 -0.813 29.9-135.7-119.1 161.6 11.8 -7.6 37.9 65 73 A N + 0 0 60 -16,-0.9 92,-0.2 -2,-0.3 91,-0.1 -0.183 65.8 119.7-108.1 38.9 14.5 -9.8 39.5 66 74 A G S S- 0 0 1 92,-0.1 -19,-0.1 -19,-0.1 90,-0.0 -0.002 85.7 -65.8 -85.7-163.0 17.0 -6.9 39.9 67 75 A R S S- 0 0 106 90,-0.1 90,-0.4 1,-0.1 -20,-0.0 0.725 72.8-118.4 -61.7 -25.5 18.5 -5.5 43.1 68 76 A G - 0 0 4 88,-0.2 90,-0.1 59,-0.1 57,-0.1 0.478 35.8 -75.8 89.6 124.2 15.2 -4.2 44.5 69 77 A I - 0 0 30 55,-0.2 13,-0.2 1,-0.1 88,-0.1 -0.319 63.0-104.5 -54.0 125.1 14.7 -0.5 45.2 70 78 A P - 0 0 49 0, 0.0 12,-0.8 0, 0.0 -1,-0.1 -0.112 30.5-167.0 -51.3 149.6 16.6 0.2 48.4 71 79 A V + 0 0 21 10,-0.2 3,-0.1 9,-0.1 12,-0.1 0.383 45.8 116.5-121.3 -1.2 14.6 0.6 51.6 72 80 A D S S- 0 0 109 8,-0.2 9,-2.4 1,-0.1 2,-0.1 -0.276 75.4 -86.9 -66.9 158.3 17.1 2.2 54.0 73 81 A L E -I 80 0C 116 7,-0.3 -1,-0.1 8,-0.1 3,-0.1 -0.409 23.9-139.5 -73.0 138.2 16.5 5.7 55.3 74 82 A M E >>> -I 79 0C 10 5,-2.6 4,-2.4 1,-0.2 3,-2.0 -0.858 16.4-154.7 -94.1 101.8 17.6 8.8 53.5 75 83 A P T 345S+ 0 0 116 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.843 89.3 61.2 -44.8 -43.9 18.7 10.9 56.5 76 84 A E T 345S+ 0 0 159 1,-0.2 312,-0.0 -3,-0.1 -3,-0.0 0.751 120.7 23.7 -58.6 -27.6 18.1 14.1 54.6 77 85 A E T <45S- 0 0 62 -3,-2.0 -1,-0.2 2,-0.2 311,-0.0 0.552 96.2-129.1-116.0 -13.9 14.4 13.3 54.2 78 86 A G T <5S+ 0 0 56 -4,-2.4 -5,-0.1 1,-0.2 -2,-0.1 0.852 73.5 101.8 67.0 34.6 13.7 10.9 57.1 79 87 A K E > -I 73 0C 14 0, 0.0 4,-1.8 0, 0.0 3,-0.5 -0.323 42.0-113.5 -63.4 150.1 13.0 5.1 53.3 81 89 A A H 3> S+ 0 0 6 -9,-2.4 4,-2.5 1,-0.2 5,-0.2 0.853 114.4 57.8 -50.8 -43.2 14.6 5.5 49.8 82 90 A V H 3> S+ 0 0 0 -12,-0.8 4,-1.9 1,-0.2 -1,-0.2 0.902 105.7 50.4 -55.5 -46.4 11.6 3.7 48.1 83 91 A E H <> S+ 0 0 26 -3,-0.5 4,-1.7 2,-0.2 -1,-0.2 0.953 110.7 48.9 -58.5 -51.1 9.2 6.2 49.5 84 92 A V H X S+ 0 0 1 -4,-1.8 4,-1.8 1,-0.2 3,-0.5 0.934 109.1 51.8 -54.0 -52.7 11.3 9.2 48.3 85 93 A I H < S+ 0 0 22 -4,-2.5 27,-0.5 1,-0.2 -1,-0.2 0.870 116.0 41.0 -56.1 -38.5 11.7 7.8 44.8 86 94 A Y H < S+ 0 0 3 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.668 122.0 37.7 -86.0 -16.2 7.9 7.3 44.4 87 95 A N H < S+ 0 0 35 -4,-1.7 2,-0.4 -3,-0.5 -79,-0.4 0.489 97.3 78.4-116.6 -1.2 6.7 10.5 46.1 88 96 A T S < S- 0 0 17 -4,-1.8 3,-0.3 -5,-0.2 24,-0.2 -0.905 71.0-136.7-109.8 138.2 9.1 13.3 45.1 89 97 A L S S+ 0 0 19 -2,-0.4 2,-0.4 1,-0.2 21,-0.3 0.908 90.8 17.4 -54.3 -46.9 8.9 14.9 41.7 90 98 A H + 0 0 6 300,-0.3 300,-2.9 18,-0.1 2,-0.3 -0.882 65.6 158.2-140.4 107.9 12.6 14.9 41.1 91 99 A S E +J 389 0D 1 -2,-0.4 2,-0.3 -3,-0.3 298,-0.2 -0.884 18.1 141.9-119.6 152.9 15.3 12.8 43.0 92 100 A G E +J 388 0D 0 296,-2.5 296,-2.6 -2,-0.3 2,-0.3 -0.915 4.2 134.3-166.5-167.6 18.7 12.0 41.5 93 101 A G S > S- 0 0 12 -2,-0.3 3,-1.7 294,-0.2 4,-0.3 -0.960 72.5 -24.2 144.5-161.2 22.4 11.6 42.3 94 102 A K G > S+ 0 0 148 -2,-0.3 3,-2.0 1,-0.3 4,-0.4 0.758 116.9 74.6 -58.2 -28.6 25.3 9.3 41.6 95 103 A F G > S+ 0 0 57 291,-1.4 3,-0.8 1,-0.3 4,-0.3 0.737 84.8 67.0 -60.0 -20.9 23.0 6.3 40.9 96 104 A E G < S+ 0 0 33 -3,-1.7 -1,-0.3 290,-0.2 3,-0.3 0.731 101.0 49.3 -70.3 -22.6 22.1 7.9 37.5 97 105 A Q G < S+ 0 0 119 -3,-2.0 -1,-0.2 -4,-0.3 -2,-0.2 0.439 78.3 100.5 -97.0 -2.2 25.7 7.3 36.4 98 106 A G S < S- 0 0 65 -3,-0.8 2,-0.3 -4,-0.4 -1,-0.2 0.865 97.5 -45.0 -50.7 -41.1 26.0 3.6 37.4 99 107 A A S S- 0 0 46 -4,-0.3 -55,-0.1 -3,-0.3 -1,-0.1 -0.948 88.0 -28.3-171.6-172.7 25.4 2.4 33.9 100 108 A Y - 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