==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 10-MAR-08 2ZJT . COMPND 2 MOLECULE: DNA GYRASE SUBUNIT B; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR G.S.FU,D.Y.ZHU,Y.L.HU,D.C.WANG . 370 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19383.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 69.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 26 7.0 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 . 0 0.0 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 . 38 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 91 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 3 1 0 0 0 2 2 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 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 PARALLEL BRIDGES PER LADDER . 1 0 6 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 0 0 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 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 1 486 A F 0 0 93 0, 0.0 17,-0.4 0, 0.0 336,-0.0 0.000 360.0 360.0 360.0 -45.9 4.3 10.7 -21.0 2 487 A T + 0 0 1 15,-0.1 5,-0.1 5,-0.1 200,-0.1 -0.120 360.0 156.6-101.2 35.2 3.7 7.2 -22.5 3 488 A D > - 0 0 43 3,-0.2 3,-3.2 1,-0.1 4,-0.3 -0.367 52.5-113.3 -66.0 137.6 0.4 7.9 -24.4 4 489 A P G > S+ 0 0 34 0, 0.0 56,-1.4 0, 0.0 3,-1.0 0.789 115.6 43.6 -35.2 -53.0 -0.4 5.6 -27.3 5 490 A R G 3 S+ 0 0 157 1,-0.2 54,-0.1 54,-0.2 -2,-0.1 0.421 117.5 48.0 -81.4 4.9 -0.1 8.2 -30.1 6 491 A K G < S+ 0 0 113 -3,-3.2 12,-1.6 55,-0.0 2,-0.3 0.154 101.7 76.1-126.4 14.8 3.1 9.6 -28.5 7 492 A S E < -a 18 0A 0 -3,-1.0 53,-1.5 -4,-0.3 54,-1.1 -0.905 58.0-152.6-129.8 158.4 5.0 6.4 -27.9 8 493 A E E -ab 19 61A 3 10,-3.3 12,-3.3 -2,-0.3 2,-0.6 -0.926 10.7-142.1-129.3 153.4 7.0 3.9 -30.0 9 494 A L E -ab 20 62A 0 52,-2.3 54,-1.6 -2,-0.3 2,-0.4 -0.963 19.8-160.1-113.4 114.1 7.9 0.2 -29.7 10 495 A Y E -ab 21 63A 0 10,-3.1 12,-2.1 -2,-0.6 2,-0.6 -0.781 3.4-157.3 -93.4 139.9 11.4 -0.6 -30.8 11 496 A V E -ab 22 64A 0 52,-2.8 54,-3.2 -2,-0.4 2,-0.9 -0.896 5.7-162.7-119.9 99.7 12.2 -4.2 -31.8 12 497 A V E -ab 23 65A 7 10,-1.8 12,-1.5 -2,-0.6 2,-1.4 -0.739 8.7-151.7 -84.1 107.1 15.9 -4.8 -31.5 13 498 A E + 0 0 9 52,-2.8 54,-0.3 -2,-0.9 12,-0.2 -0.678 32.3 161.8 -85.6 92.8 16.6 -7.9 -33.5 14 499 A G 0 0 13 -2,-1.4 12,-0.8 10,-0.5 53,-0.1 0.154 360.0 360.0 -90.3-152.0 19.6 -9.3 -31.7 15 500 A D 0 0 131 10,-0.2 12,-0.0 11,-0.0 176,-0.0 -0.510 360.0 360.0 81.0 360.0 21.2 -12.7 -31.6 16 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 17 513 A M 0 0 99 0, 0.0 2,-0.7 0, 0.0 -10,-0.2 0.000 360.0 360.0 360.0 121.6 9.0 10.7 -26.4 18 514 A F E -a 7 0A 6 -12,-1.6 -10,-3.3 -17,-0.4 2,-0.6 -0.716 360.0-177.6 -89.1 119.2 8.2 7.3 -25.0 19 515 A Q E -a 8 0A 13 -2,-0.7 2,-0.3 -12,-0.2 -10,-0.2 -0.940 7.2-166.7-119.9 116.2 10.2 4.5 -26.4 20 516 A A E -a 9 0A 0 -12,-3.3 -10,-3.1 -2,-0.6 2,-0.4 -0.654 10.8-152.3 -92.8 153.4 9.6 0.9 -25.3 21 517 A I E +aC 10 209A 17 188,-1.5 188,-1.4 -2,-0.3 -10,-0.2 -0.995 17.6 171.2-133.7 133.4 12.2 -1.7 -26.3 22 518 A L E -a 11 0A 1 -12,-2.1 -10,-1.8 -2,-0.4 2,-0.2 -0.989 23.9-131.5-137.2 143.7 11.6 -5.4 -26.9 23 519 A P E -a 12 0A 2 0, 0.0 2,-0.3 0, 0.0 -10,-0.2 -0.599 15.3-171.8 -98.2 162.9 14.1 -8.0 -28.3 24 520 A L - 0 0 3 -12,-1.5 -10,-0.5 -2,-0.2 2,-0.3 -0.902 13.6-156.7-150.0 116.7 13.6 -10.6 -31.0 25 521 A R - 0 0 57 -2,-0.3 2,-0.5 -12,-0.2 -10,-0.2 -0.727 32.8 -86.8-103.6 151.2 16.3 -13.2 -31.7 26 522 A G 0 0 22 -12,-0.8 -1,-0.1 -2,-0.3 49,-0.1 -0.321 360.0 360.0 -56.2 105.0 17.1 -15.2 -34.8 27 523 A K 0 0 195 -2,-0.5 -1,-0.0 47,-0.1 -2,-0.0 -0.775 360.0 360.0-152.2 360.0 15.0 -18.4 -34.7 28 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 29 533 A D 0 0 89 0, 0.0 3,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 49.1 5.0 -20.9 -38.5 30 534 A R > + 0 0 208 1,-0.2 3,-1.6 2,-0.1 4,-0.0 -0.011 360.0 114.9-106.0 23.4 4.3 -21.7 -34.9 31 535 A V G > + 0 0 35 1,-0.3 3,-3.3 2,-0.2 6,-0.3 0.743 54.5 82.6 -64.2 -23.4 6.6 -18.8 -34.0 32 536 A L G 3 S+ 0 0 41 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.585 88.7 55.7 -57.9 -7.3 3.5 -17.1 -32.6 33 537 A K G < S+ 0 0 142 -3,-1.6 2,-0.4 4,-0.1 -1,-0.3 0.389 77.6 109.8-105.6 -1.3 4.3 -19.3 -29.5 34 538 A N S X> S- 0 0 47 -3,-3.3 4,-2.5 1,-0.2 3,-0.5 -0.644 74.2-133.0 -73.1 126.8 7.8 -18.0 -29.1 35 539 A T H 3> S+ 0 0 58 -2,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.848 103.9 53.4 -54.2 -37.3 7.6 -15.9 -25.9 36 540 A E H 3> S+ 0 0 12 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.880 110.5 46.8 -67.1 -36.2 9.5 -12.9 -27.5 37 541 A V H <> S+ 0 0 2 -3,-0.5 4,-3.1 -6,-0.3 5,-0.2 0.924 111.1 51.3 -70.6 -42.9 7.0 -12.8 -30.4 38 542 A Q H X S+ 0 0 74 -4,-2.5 4,-3.1 -7,-0.2 5,-0.2 0.855 109.6 51.8 -61.6 -34.2 4.0 -13.1 -28.1 39 543 A A H X S+ 0 0 2 -4,-1.9 4,-3.3 -5,-0.3 -1,-0.2 0.948 112.2 43.9 -68.3 -46.4 5.5 -10.2 -26.1 40 544 A I H X S+ 0 0 5 -4,-2.1 4,-1.0 1,-0.2 -2,-0.2 0.914 118.3 45.7 -63.7 -39.8 5.9 -8.0 -29.1 41 545 A I H X S+ 0 0 28 -4,-3.1 4,-0.5 2,-0.2 6,-0.4 0.889 115.7 45.1 -70.5 -39.8 2.5 -9.1 -30.3 42 546 A T H >< S+ 0 0 27 -4,-3.1 3,-2.1 -5,-0.2 -2,-0.2 0.958 108.8 57.2 -65.8 -51.0 0.9 -8.6 -26.9 43 547 A A H 3< S+ 0 0 5 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.716 98.4 59.8 -52.3 -27.8 2.6 -5.2 -26.4 44 548 A L H 3< S- 0 0 1 -4,-1.0 14,-1.8 -3,-0.2 15,-0.4 0.737 90.8-156.4 -75.5 -20.3 1.1 -3.8 -29.6 45 549 A G << + 0 0 10 -3,-2.1 -3,-0.1 -4,-0.5 -2,-0.1 0.446 59.5 109.7 61.2 6.5 -2.3 -4.5 -28.1 46 550 A T S S- 0 0 2 -5,-0.3 7,-2.9 1,-0.2 10,-0.2 0.553 74.0-131.7 -88.1 -9.3 -4.2 -4.7 -31.4 47 551 A G - 0 0 33 -6,-0.4 2,-0.3 5,-0.2 -1,-0.2 -0.258 28.0 -92.1 81.9-178.9 -5.0 -8.4 -31.3 48 552 A I > - 0 0 39 4,-0.1 3,-2.1 -3,-0.1 4,-0.2 -0.889 68.0 -13.5-137.5 164.5 -4.3 -10.6 -34.3 49 553 A H G > S- 0 0 120 37,-1.7 3,-0.9 -2,-0.3 37,-0.1 -0.237 131.5 -0.4 51.3-116.8 -5.8 -12.0 -37.5 50 554 A D G 3 S+ 0 0 128 1,-0.2 -1,-0.3 -2,-0.1 36,-0.0 0.766 135.9 56.3 -73.5 -26.3 -9.6 -11.6 -37.4 51 555 A E G < S+ 0 0 136 -3,-2.1 -1,-0.2 2,-0.0 -2,-0.2 0.360 75.3 134.6 -87.1 6.2 -9.5 -9.9 -34.0 52 556 A F < - 0 0 37 -3,-0.9 2,-0.4 -4,-0.2 -5,-0.2 -0.370 31.5-177.0 -60.8 127.9 -7.1 -7.2 -35.2 53 557 A D > - 0 0 60 -7,-2.9 3,-1.8 -2,-0.1 4,-0.1 -0.895 22.4-165.3-132.1 102.2 -8.3 -3.9 -34.0 54 558 A I G > S+ 0 0 76 -2,-0.4 3,-1.4 1,-0.3 -1,-0.1 0.757 89.4 72.2 -57.4 -19.5 -6.4 -0.8 -35.1 55 559 A G G 3 S+ 0 0 58 1,-0.3 -1,-0.3 -9,-0.1 -9,-0.1 0.874 95.4 48.5 -63.3 -36.6 -8.3 0.9 -32.3 56 560 A K G < S+ 0 0 126 -3,-1.8 -1,-0.3 -10,-0.2 2,-0.2 0.172 76.1 133.6 -92.3 19.9 -6.3 -0.9 -29.6 57 561 A L < - 0 0 21 -3,-1.4 -12,-0.2 1,-0.2 -13,-0.1 -0.518 35.3-169.7 -68.2 131.7 -2.8 -0.1 -31.1 58 562 A R + 0 0 10 -14,-1.8 2,-0.5 -2,-0.2 -1,-0.2 0.550 64.7 60.2-101.8 -6.7 -0.7 1.1 -28.2 59 563 A Y - 0 0 4 -15,-0.4 -51,-0.2 1,-0.1 -54,-0.2 -0.969 58.8-159.0-129.6 122.9 2.3 2.4 -30.2 60 564 A H S S+ 0 0 84 -53,-1.5 2,-0.4 -56,-1.4 -52,-0.2 0.889 86.7 30.8 -57.5 -45.5 2.2 5.1 -32.9 61 565 A K E -b 8 0A 47 -54,-1.1 -52,-2.3 2,-0.0 2,-0.6 -0.931 61.9-161.6-120.1 141.2 5.4 3.8 -34.4 62 566 A I E -bd 9 96A 2 33,-3.2 35,-1.9 -2,-0.4 2,-0.5 -0.927 18.4-170.0-123.0 101.0 6.8 0.3 -34.6 63 567 A V E -bd 10 97A 0 -54,-1.6 -52,-2.8 -2,-0.6 2,-0.5 -0.841 7.8-155.7 -97.4 123.0 10.5 0.7 -35.4 64 568 A L E -bd 11 98A 1 33,-2.9 35,-2.4 -2,-0.5 2,-0.5 -0.853 10.5-163.9 -97.6 129.0 12.5 -2.5 -36.3 65 569 A M E +bd 12 99A 4 -54,-3.2 -52,-2.8 -2,-0.5 2,-0.3 -0.940 28.3 120.4-123.9 116.8 16.2 -2.4 -35.6 66 570 A A - 0 0 13 33,-0.6 2,-0.5 -2,-0.5 -52,-0.1 -0.853 61.7 -74.3-151.9-175.7 18.7 -4.8 -37.1 67 571 A D - 0 0 35 -54,-0.3 6,-0.3 -2,-0.3 3,-0.3 -0.812 22.2-167.4 -96.1 125.6 21.8 -5.1 -39.3 68 572 A A S S+ 0 0 71 -2,-0.5 -1,-0.1 1,-0.2 32,-0.0 0.132 92.4 56.7 -93.1 17.5 21.3 -4.7 -43.0 69 573 A D S S+ 0 0 99 0, 0.0 -1,-0.2 0, 0.0 2,-0.2 0.456 100.4 62.5-122.0 -14.6 24.9 -6.1 -43.3 70 574 A V S > S- 0 0 61 -3,-0.3 3,-0.6 76,-0.0 -4,-0.0 -0.547 106.6 -21.1-111.2 176.9 24.4 -9.4 -41.5 71 575 A D T 3 S- 0 0 123 1,-0.2 -3,-0.1 -2,-0.2 0, 0.0 0.100 97.3 -81.4 29.4 -93.4 22.4 -12.6 -42.0 72 576 A G T 3 - 0 0 27 -5,-0.2 -1,-0.2 0, 0.0 5,-0.1 0.062 62.9 -88.5 169.9 28.6 19.6 -11.4 -44.2 73 577 A Q X>> + 0 0 61 -3,-0.6 4,-3.1 -6,-0.3 3,-1.2 0.860 64.5 174.3 50.7 34.2 17.5 -9.9 -41.5 74 578 A H T 345S+ 0 0 100 1,-0.3 -1,-0.2 2,-0.2 4,-0.1 0.711 83.4 40.6 -43.2 -21.2 16.1 -13.4 -41.3 75 579 A I T 3>5S+ 0 0 15 2,-0.2 4,-2.8 3,-0.2 -1,-0.3 0.668 111.6 53.4-100.6 -25.0 14.3 -12.0 -38.3 76 580 A S H <>5S+ 0 0 4 -3,-1.2 4,-0.8 2,-0.2 -2,-0.2 0.705 116.7 40.7 -80.0 -18.7 13.5 -8.6 -39.9 77 581 A T H X5S+ 0 0 10 -4,-3.1 4,-1.5 2,-0.2 -1,-0.2 0.645 116.6 50.8 -96.4 -23.2 12.0 -10.6 -42.8 78 582 A L H >X S+ 0 0 4 -4,-2.7 4,-2.6 1,-0.2 3,-1.3 0.945 112.0 54.7 -57.5 -49.6 3.0 -8.2 -39.4 84 588 A F H 3< S+ 0 0 27 -4,-2.9 4,-0.3 1,-0.3 -1,-0.2 0.814 118.2 31.9 -54.6 -38.2 2.0 -8.5 -43.0 85 589 A R T 3< S+ 0 0 88 -4,-2.4 -1,-0.3 -3,-0.3 -2,-0.2 -0.157 132.6 27.2-118.2 41.2 -0.2 -11.6 -42.6 86 590 A F T <4 S+ 0 0 45 -3,-1.3 -37,-1.7 -37,-0.1 -3,-0.2 0.246 138.8 16.6-167.2 -20.5 -1.5 -11.1 -39.1 87 591 A M S >X S+ 0 0 4 -4,-2.6 3,-2.6 -5,-0.4 4,-0.5 -0.024 72.0 149.9-156.3 35.4 -1.5 -7.4 -38.5 88 592 A R H >> + 0 0 101 -4,-0.3 4,-2.4 1,-0.3 3,-1.5 0.776 65.2 68.2 -45.7 -40.3 -1.2 -5.9 -42.0 89 593 A P H 3> S+ 0 0 44 0, 0.0 4,-2.1 0, 0.0 -1,-0.3 0.755 92.1 63.5 -56.6 -20.4 -3.1 -2.7 -41.3 90 594 A L H <4>S+ 0 0 0 -3,-2.6 5,-2.2 -7,-0.2 6,-0.7 0.865 109.4 39.3 -69.5 -34.5 -0.2 -1.8 -39.1 91 595 A I H X<5S+ 0 0 2 -3,-1.5 3,-1.8 -4,-0.5 -1,-0.2 0.925 115.0 51.9 -77.4 -49.4 2.0 -1.8 -42.2 92 596 A E H 3<5S+ 0 0 103 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.1 0.851 106.7 52.6 -55.5 -43.5 -0.7 -0.2 -44.5 93 597 A N T 3<5S- 0 0 99 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.1 0.271 120.1-110.1 -80.5 13.1 -1.3 2.7 -42.2 94 598 A G T < 5S+ 0 0 20 -3,-1.8 -3,-0.2 77,-0.2 -2,-0.1 0.912 78.4 128.8 61.6 49.3 2.4 3.4 -42.1 95 599 A H < + 0 0 28 -5,-2.2 -33,-3.2 -6,-0.1 -4,-0.2 0.734 49.2 83.8-100.5 -30.2 3.2 2.4 -38.5 96 600 A V E +d 62 0A 0 -6,-0.7 75,-1.6 75,-0.3 2,-0.3 -0.411 55.6 169.9 -76.9 151.0 6.1 0.1 -39.3 97 601 A F E -dE 63 170A 24 -35,-1.9 -33,-2.9 73,-0.3 2,-0.4 -0.966 30.0-131.1-153.7 165.5 9.7 1.4 -39.7 98 602 A L E -dE 64 169A 39 71,-1.4 71,-2.0 -2,-0.3 2,-0.5 -0.986 18.0-150.2-123.7 133.1 13.3 0.4 -40.1 99 603 A A E -dE 65 168A 7 -35,-2.4 -33,-0.6 -2,-0.4 69,-0.2 -0.909 9.6-146.0-104.1 129.7 16.0 2.1 -38.0 100 604 A Q - 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