==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 15-JUL-12 4G3N . COMPND 2 MOLECULE: DNA GYRASE SUBUNIT A; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.DARMON,J.PITON,S.PETRELLA,A.AUBRY,C.MAYER . 302 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14585.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 61.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 2.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 33.1 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 . 6 2.0 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 . 19 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 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 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 4 1 0 7 4 1 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 1 1 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 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 1 512 A A 0 0 102 0, 0.0 2,-0.7 0, 0.0 64,-0.0 0.000 360.0 360.0 360.0 142.0 42.1 51.7 17.3 2 513 A R + 0 0 200 44,-0.1 2,-0.3 43,-0.1 43,-0.0 -0.895 360.0 157.1-100.5 110.2 41.9 48.7 14.9 3 514 A E - 0 0 56 -2,-0.7 43,-2.2 17,-0.0 2,-0.4 -0.986 49.1-111.2-139.5 150.5 41.0 45.7 17.0 4 515 A D E +A 45 0A 112 -2,-0.3 16,-2.2 41,-0.2 2,-0.3 -0.678 50.3 178.4 -79.4 127.6 39.5 42.3 16.8 5 516 A V E -AB 44 19A 0 39,-2.7 39,-2.7 -2,-0.4 2,-0.5 -0.903 35.9-131.7-133.2 158.8 36.1 42.5 18.6 6 517 A V E -AB 43 18A 6 12,-2.7 12,-2.0 -2,-0.3 2,-0.5 -0.960 26.4-158.2-104.9 118.4 33.1 40.4 19.5 7 518 A V E -AB 42 17A 0 35,-3.1 35,-2.5 -2,-0.5 2,-0.4 -0.928 11.3-171.9 -98.6 128.3 29.9 42.4 18.6 8 519 A T E -AB 41 16A 1 8,-2.2 8,-1.8 -2,-0.5 2,-0.4 -0.976 10.7-173.5-122.9 136.4 26.9 41.3 20.5 9 520 A I E -AB 40 15A 2 31,-2.2 31,-1.9 -2,-0.4 30,-1.7 -0.998 20.5-136.8-124.3 127.3 23.3 42.4 20.0 10 521 A T E > -A 38 0A 9 4,-2.6 3,-1.9 -2,-0.4 28,-0.2 -0.350 25.4-110.7 -79.4 164.7 20.6 41.2 22.4 11 522 A E T 3 S+ 0 0 81 26,-2.1 24,-0.1 23,-0.6 -1,-0.1 0.811 121.5 58.1 -58.5 -28.9 17.1 40.0 21.4 12 523 A T T 3 S- 0 0 42 22,-0.4 -1,-0.3 25,-0.3 23,-0.1 0.375 124.4-102.2 -84.5 -0.0 15.9 43.2 23.1 13 524 A G S < S+ 0 0 9 -3,-1.9 66,-2.8 1,-0.3 2,-0.4 0.631 73.0 138.3 91.3 19.9 18.0 45.4 20.7 14 525 A Y E - C 0 78A 48 64,-0.3 -4,-2.6 65,-0.1 2,-0.3 -0.816 31.6-165.0-100.8 137.3 21.0 46.4 22.9 15 526 A A E +BC 9 77A 0 62,-2.8 62,-2.4 -2,-0.4 2,-0.3 -0.906 17.0 153.5-125.0 152.3 24.5 46.4 21.3 16 527 A K E -B 8 0A 8 -8,-1.8 -8,-2.2 -2,-0.3 2,-0.3 -0.960 26.9-135.7-160.4 168.6 28.1 46.5 22.4 17 528 A R E -Bd 7 69A 39 51,-2.2 53,-2.2 -2,-0.3 2,-0.3 -0.957 14.9-170.9-127.3 152.8 31.6 45.4 21.3 18 529 A T E -B 6 0A 2 -12,-2.0 -12,-2.7 -2,-0.3 53,-0.1 -0.989 36.3-101.2-143.3 135.3 34.3 43.8 23.4 19 530 A K E >> -B 5 0A 61 -2,-0.3 4,-2.7 -14,-0.2 3,-0.6 -0.303 36.2-123.6 -53.0 133.9 38.0 43.1 22.5 20 531 A T H 3> S+ 0 0 23 -16,-2.2 4,-1.7 1,-0.2 -1,-0.1 0.861 110.4 50.2 -48.4 -46.2 38.2 39.4 21.5 21 532 A D H 34 S+ 0 0 133 -17,-0.3 4,-0.3 1,-0.2 -1,-0.2 0.810 114.1 44.1 -65.1 -35.2 40.9 38.7 24.1 22 533 A L H X> S+ 0 0 75 -3,-0.6 3,-1.4 2,-0.2 4,-0.9 0.888 108.3 56.7 -77.5 -42.4 38.9 40.4 26.9 23 534 A Y H >< S+ 0 0 12 -4,-2.7 3,-1.1 1,-0.3 -2,-0.2 0.913 103.0 56.8 -54.7 -42.0 35.6 38.8 26.0 24 535 A R T 3< S+ 0 0 206 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.637 108.3 46.6 -64.1 -21.0 37.3 35.4 26.4 25 536 A S T <4 S+ 0 0 96 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.528 98.9 90.2 -96.5 -15.5 38.3 36.2 30.0 26 537 A Q << 0 0 55 -3,-1.1 -3,-0.0 -4,-0.9 45,-0.0 -0.371 360.0 360.0 -88.1 165.6 34.9 37.5 31.2 27 538 A K 0 0 203 -2,-0.1 -1,-0.1 0, 0.0 -2,-0.1 -0.401 360.0 360.0 -62.1 360.0 31.8 35.9 32.7 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 29 546 A G 0 0 139 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 11.5 19.0 35.5 42.1 30 547 A A - 0 0 100 1,-0.1 3,-0.1 3,-0.0 2,-0.0 -0.395 360.0-116.7 -73.5 154.7 16.6 36.5 39.2 31 548 A G - 0 0 64 1,-0.2 -1,-0.1 -2,-0.1 236,-0.1 -0.103 48.8 -58.4 -78.6-175.8 16.2 34.0 36.3 32 549 A L - 0 0 57 234,-0.4 234,-1.4 2,-0.0 2,-0.3 -0.367 56.2-170.4 -66.3 143.9 17.1 34.5 32.7 33 550 A K > - 0 0 123 232,-0.2 3,-1.9 -3,-0.1 4,-0.3 -0.800 39.7 -95.1-128.9 169.1 15.4 37.4 30.9 34 551 A Q G > S+ 0 0 79 1,-0.3 3,-1.8 -2,-0.3 -23,-0.6 0.827 119.7 65.0 -58.1 -31.8 15.3 38.5 27.2 35 552 A D G 3 S+ 0 0 32 1,-0.3 -1,-0.3 -24,-0.1 -21,-0.1 0.730 95.7 60.9 -62.2 -19.0 18.2 40.9 27.7 36 553 A D G < S+ 0 0 68 -3,-1.9 2,-0.7 -26,-0.1 -1,-0.3 0.568 80.8 100.3 -82.3 -11.5 20.3 37.8 28.3 37 554 A I < - 0 0 0 -3,-1.8 -26,-2.1 -4,-0.3 2,-1.0 -0.709 65.7-150.5 -80.2 114.8 19.6 36.4 24.9 38 555 A V E +A 10 0A 22 -2,-0.7 264,-3.0 -28,-0.2 265,-0.3 -0.779 21.1 174.7 -83.4 102.2 22.5 37.1 22.5 39 556 A A E + 0 0 11 -30,-1.7 2,-0.4 -2,-1.0 -29,-0.2 0.750 68.4 28.5 -78.2 -31.6 20.5 37.3 19.1 40 557 A H E +A 9 0A 21 -31,-1.9 -31,-2.2 -3,-0.1 2,-0.4 -1.000 61.7 178.0-136.7 134.8 23.6 38.3 17.1 41 558 A F E +A 8 0A 40 -2,-0.4 2,-0.5 -33,-0.2 -33,-0.2 -0.963 7.7 177.0-140.3 112.9 27.3 37.5 17.7 42 559 A F E -A 7 0A 29 -35,-2.5 -35,-3.1 -2,-0.4 2,-0.8 -0.981 20.6-157.0-122.4 128.8 29.9 38.6 15.2 43 560 A V E +A 6 0A 92 -2,-0.5 -37,-0.2 -37,-0.2 2,-0.2 -0.929 50.7 123.1-102.0 107.7 33.6 38.1 15.6 44 561 A C E -A 5 0A 12 -39,-2.7 -39,-2.7 -2,-0.8 2,-0.3 -0.679 60.9 -71.6-144.6-166.5 34.9 41.0 13.4 45 562 A S E > -A 4 0A 23 -41,-0.2 3,-1.8 -2,-0.2 19,-0.3 -0.805 35.4-121.1 -98.2 151.1 37.1 44.0 13.2 46 563 A T T 3 S+ 0 0 0 -43,-2.2 19,-2.2 -2,-0.3 18,-0.3 0.827 117.7 55.1 -54.4 -28.9 36.3 47.4 14.8 47 564 A H T 3 S+ 0 0 70 -44,-0.2 -1,-0.3 17,-0.2 2,-0.1 0.420 87.0 99.6 -93.7 4.5 36.4 48.6 11.1 48 565 A D S < S- 0 0 20 -3,-1.8 16,-2.3 1,-0.1 2,-0.3 -0.354 75.1-107.9 -81.2 168.4 33.9 46.2 9.7 49 566 A L E -EF 63 97B 19 48,-2.2 48,-2.4 14,-0.2 2,-0.5 -0.775 18.7-159.2-104.7 142.8 30.2 47.2 9.0 50 567 A I E -EF 62 96B 0 12,-3.0 12,-1.8 -2,-0.3 2,-0.6 -0.990 12.2-155.4-119.6 119.3 27.1 46.3 10.8 51 568 A L E -EF 61 95B 1 44,-3.1 44,-2.3 -2,-0.5 2,-0.7 -0.890 3.3-162.0 -99.2 124.3 23.9 46.7 8.8 52 569 A F E -EF 60 94B 0 8,-3.0 8,-2.4 -2,-0.6 2,-0.4 -0.921 5.0-162.4-108.1 108.9 20.7 47.2 10.9 53 570 A F E -EF 59 93B 0 40,-3.0 39,-3.5 -2,-0.7 40,-1.9 -0.787 16.3-148.3 -91.0 134.3 17.5 46.6 8.8 54 571 A T E > - F 0 91B 0 4,-2.8 3,-2.0 -2,-0.4 37,-0.2 -0.622 26.3-114.2-109.5 164.8 14.4 48.0 10.3 55 572 A T T 3 S+ 0 0 15 35,-2.5 87,-2.3 1,-0.3 36,-0.1 0.754 116.2 59.8 -60.3 -27.5 10.8 47.2 10.5 56 573 A Q T 3 S- 0 0 69 34,-0.3 -1,-0.3 85,-0.2 80,-0.2 0.267 122.9-103.6 -87.6 11.5 10.1 50.4 8.5 57 574 A G S < S+ 0 0 1 -3,-2.0 76,-3.1 1,-0.3 77,-1.5 0.729 80.0 124.6 78.3 22.7 12.2 49.1 5.6 58 575 A R E - G 0 132B 67 74,-0.2 -4,-2.8 75,-0.2 2,-0.4 -0.679 49.7-142.4-107.4 165.4 15.3 51.2 6.2 59 576 A V E -EG 53 131B 0 72,-2.4 72,-2.2 -6,-0.2 2,-0.4 -0.999 12.1-168.7-127.5 129.8 18.9 50.2 6.6 60 577 A Y E -EG 52 130B 9 -8,-2.4 -8,-3.0 -2,-0.4 2,-0.4 -0.947 11.9-151.4-113.2 135.0 21.3 52.0 9.1 61 578 A R E +E 51 0B 35 68,-0.6 2,-0.3 -2,-0.4 -10,-0.2 -0.843 16.3 175.0-108.7 151.0 24.9 51.3 8.9 62 579 A A E -E 50 0B 1 -12,-1.8 -12,-3.0 -2,-0.4 2,-0.2 -0.992 31.4-124.6-145.6 144.5 27.5 51.5 11.7 63 580 A K E > -E 49 0B 71 -2,-0.3 3,-2.2 -14,-0.2 4,-0.3 -0.585 37.1-112.9 -79.4 151.2 31.1 50.6 11.9 64 581 A A G > S+ 0 0 0 -16,-2.3 3,-2.0 -19,-0.3 -17,-0.2 0.881 119.3 62.9 -55.6 -32.7 31.6 48.1 14.7 65 582 A Y G 3 S+ 0 0 95 -19,-2.2 -1,-0.3 -17,-0.3 4,-0.1 0.675 90.5 67.2 -66.6 -12.7 33.6 50.9 16.5 66 583 A D G < S+ 0 0 77 -3,-2.2 -1,-0.3 -20,-0.2 -2,-0.2 0.549 86.4 83.4 -79.9 -10.8 30.4 53.0 16.6 67 584 A L S < S- 0 0 0 -3,-2.0 -51,-0.1 -4,-0.3 2,-0.1 -0.754 96.2-103.4 -91.7 137.7 29.0 50.4 19.0 68 585 A P - 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