==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE/ISOMERASE INHIBITOR 09-FEB-09 3G7E . COMPND 2 MOLECULE: DNA GYRASE SUBUNIT B; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR Y.WEI,P.CHARIFSON . 203 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9828.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 141 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 23.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 . 16 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 22.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 0 0 2 1 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 0 2 0 2 2 0 1 1 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 . 1 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 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 15 A G > 0 0 71 0, 0.0 4,-1.0 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0-152.8 55.1 5.8 12.4 2 16 A L H > + 0 0 19 1,-0.2 4,-2.5 80,-0.2 5,-0.2 0.729 360.0 67.6 -72.0 -20.5 52.7 8.1 10.5 3 17 A D H > S+ 0 0 119 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.873 98.5 51.2 -61.2 -38.2 55.1 7.7 7.6 4 18 A A H > S+ 0 0 38 -3,-0.5 4,-1.9 2,-0.2 -1,-0.2 0.856 110.0 50.5 -66.8 -34.9 54.1 4.1 7.4 5 19 A V H < S+ 0 0 0 -4,-1.0 -2,-0.2 2,-0.2 7,-0.2 0.930 109.3 48.3 -67.2 -47.6 50.4 5.3 7.4 6 20 A R H < S+ 0 0 80 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.820 113.6 50.2 -64.2 -29.3 50.9 7.8 4.6 7 21 A K H < S+ 0 0 157 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.879 127.1 20.4 -77.0 -40.6 52.8 5.0 2.6 8 22 A R S >< S+ 0 0 157 -4,-1.9 3,-1.4 1,-0.1 4,-0.4 -0.476 73.1 158.8-128.9 63.5 50.1 2.3 3.0 9 23 A P G >>> + 0 0 19 0, 0.0 4,-2.9 0, 0.0 3,-1.8 0.811 69.2 61.7 -58.5 -37.6 46.9 4.2 3.9 10 24 A G G 345S+ 0 0 31 1,-0.3 4,-0.4 2,-0.2 -5,-0.1 0.789 98.3 60.1 -63.7 -24.4 44.5 1.5 2.8 11 25 A M G <45S+ 0 0 143 -3,-1.4 -1,-0.3 -6,-0.2 4,-0.1 0.650 118.4 27.1 -75.6 -16.6 46.0 -0.7 5.5 12 26 A Y T <45S+ 0 0 64 -3,-1.8 -2,-0.2 -4,-0.4 -1,-0.1 0.775 135.0 23.3-113.5 -45.0 45.0 1.7 8.2 13 27 A I T <5S- 0 0 5 -4,-2.9 2,-0.2 1,-0.4 -3,-0.2 0.640 107.9-113.3 -98.7 -17.1 42.0 3.7 7.1 14 28 A G < - 0 0 22 -5,-0.8 -1,-0.4 -4,-0.4 -2,-0.2 -0.663 68.8 -2.5 106.8-171.2 40.6 1.2 4.6 15 29 A D - 0 0 80 -2,-0.2 6,-2.7 1,-0.2 7,-0.5 -0.314 53.0-164.1 -67.1 127.1 40.2 1.4 0.8 16 30 A T S S+ 0 0 28 5,-0.2 147,-2.5 1,-0.2 -1,-0.2 0.371 81.9 47.6 -92.8 4.6 41.3 4.8 -0.4 17 31 A D S S+ 0 0 71 145,-0.2 148,-0.9 147,-0.1 -1,-0.2 0.654 106.2 47.9-119.0 -23.8 39.7 4.5 -3.9 18 32 A D S S- 0 0 86 146,-0.1 -2,-0.1 148,-0.0 146,-0.1 0.384 110.5-104.6-103.0 4.3 36.1 3.3 -3.4 19 33 A G S > S+ 0 0 6 -4,-0.3 4,-1.9 144,-0.2 5,-0.2 0.319 92.6 110.2 96.0 -9.4 35.1 5.8 -0.6 20 34 A T H > S+ 0 0 82 1,-0.2 4,-1.5 2,-0.2 -4,-0.1 0.967 84.4 41.3 -63.0 -53.4 35.3 3.4 2.3 21 35 A G H > S+ 0 0 0 -6,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.908 110.5 58.7 -58.9 -42.9 38.4 4.9 3.8 22 36 A L H > S+ 0 0 2 -7,-0.5 4,-0.7 1,-0.3 3,-0.4 0.912 110.8 40.6 -56.9 -47.6 37.2 8.5 3.1 23 37 A H H X S+ 0 0 6 -4,-1.9 4,-1.5 1,-0.2 -1,-0.3 0.740 107.3 63.4 -74.4 -22.8 34.0 8.0 5.2 24 38 A H H X S+ 0 0 46 -4,-1.5 4,-2.1 1,-0.2 -1,-0.2 0.793 90.8 67.3 -71.3 -27.0 35.9 6.1 7.8 25 39 A M H X S+ 0 0 0 -4,-1.5 4,-1.1 -3,-0.4 -1,-0.2 0.924 103.6 45.9 -54.1 -44.8 37.9 9.3 8.4 26 40 A V H >X S+ 0 0 0 -4,-0.7 4,-2.3 -3,-0.2 3,-0.6 0.953 112.0 47.5 -62.6 -53.2 34.7 10.8 9.8 27 41 A F H 3X S+ 0 0 18 -4,-1.5 4,-2.7 1,-0.3 -1,-0.2 0.786 104.5 61.8 -65.4 -28.8 33.6 7.9 12.0 28 42 A E H 3X S+ 0 0 0 -4,-2.1 4,-1.0 2,-0.2 -1,-0.3 0.902 110.6 39.7 -63.6 -39.6 37.0 7.6 13.5 29 43 A V H X S+ 0 0 5 -4,-1.6 4,-1.5 1,-0.2 3,-0.5 0.887 104.6 57.3 -63.9 -39.1 33.4 12.3 20.6 34 48 A I H 3X S+ 0 0 13 -4,-2.3 4,-3.2 1,-0.2 5,-0.2 0.860 95.9 63.7 -59.8 -37.2 31.1 9.6 21.7 35 49 A D H 3X S+ 0 0 58 -4,-1.5 4,-1.6 1,-0.2 -1,-0.2 0.908 104.3 47.8 -51.3 -42.6 33.6 8.6 24.4 36 50 A E H <<>S+ 0 0 39 -4,-1.0 5,-2.2 -3,-0.5 6,-1.1 0.860 110.1 52.1 -66.8 -37.4 33.0 12.0 25.9 37 51 A A H ><5S+ 0 0 11 -4,-1.5 3,-1.9 4,-0.2 -2,-0.2 0.939 108.2 50.8 -60.7 -47.4 29.3 11.4 25.6 38 52 A L H 3<5S+ 0 0 116 -4,-3.2 -2,-0.2 1,-0.3 -1,-0.2 0.829 104.1 57.6 -62.1 -33.0 29.6 8.1 27.4 39 53 A A T 3<5S- 0 0 54 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.522 119.4-115.5 -75.4 -4.3 31.5 9.8 30.2 40 54 A G T < 5S+ 0 0 63 -3,-1.9 -3,-0.2 -4,-0.2 -2,-0.1 0.762 91.7 99.3 79.8 26.0 28.5 12.0 30.5 41 55 A H < + 0 0 94 -5,-2.2 2,-0.6 1,-0.1 -4,-0.2 0.594 64.6 71.9-114.8 -20.9 30.1 15.3 29.5 42 56 A C + 0 0 7 -6,-1.1 19,-0.2 1,-0.1 -2,-0.2 -0.881 44.3 170.2-105.2 121.7 29.0 15.7 25.9 43 57 A K + 0 0 60 -2,-0.6 145,-2.2 1,-0.2 2,-0.3 0.646 67.9 28.7-101.0 -19.8 25.4 16.5 25.1 44 58 A E E -a 188 0A 51 143,-0.2 16,-1.3 145,-0.0 2,-0.4 -0.986 52.4-168.9-149.3 136.9 25.7 17.2 21.4 45 59 A I E -aB 189 59A 0 143,-2.4 145,-2.7 -2,-0.3 2,-0.5 -0.985 12.1-165.4-120.0 131.2 27.9 16.2 18.4 46 60 A I E -aB 190 58A 17 12,-2.8 12,-2.0 -2,-0.4 2,-0.5 -0.969 2.6-168.0-122.0 120.8 27.6 18.1 15.1 47 61 A V E -aB 191 57A 0 143,-2.5 145,-2.8 -2,-0.5 2,-0.4 -0.931 9.9-171.1-108.3 125.9 29.1 16.8 11.8 48 62 A T E -aB 192 56A 20 8,-2.4 8,-2.2 -2,-0.5 2,-0.6 -0.962 18.2-149.9-122.7 127.6 29.3 19.2 8.9 49 63 A I E -aB 193 55A 0 143,-2.9 145,-2.8 -2,-0.4 146,-0.3 -0.866 26.6-148.1 -89.7 120.0 30.1 18.5 5.3 50 64 A H > - 0 0 36 4,-2.9 3,-2.2 -2,-0.6 145,-0.1 -0.528 21.7-111.7 -91.0 158.8 31.8 21.6 3.9 51 65 A A T 3 S+ 0 0 74 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.801 118.6 54.7 -60.3 -31.2 31.5 22.9 0.4 52 66 A D T 3 S- 0 0 84 2,-0.0 -1,-0.3 1,-0.0 3,-0.1 0.268 123.3-107.3 -86.3 14.5 35.2 22.2 -0.3 53 67 A N S < S+ 0 0 30 -3,-2.2 2,-0.3 1,-0.3 -2,-0.2 0.773 78.0 131.8 59.7 32.0 34.5 18.6 0.9 54 68 A S - 0 0 0 102,-0.2 -4,-2.9 113,-0.0 2,-0.4 -0.665 47.7-140.1 -89.3 163.6 36.3 18.9 4.2 55 69 A V E -BC 49 155A 0 100,-1.8 100,-2.4 -2,-0.3 2,-0.4 -0.990 9.7-157.8-125.2 137.7 34.4 17.6 7.2 56 70 A S E -BC 48 154A 3 -8,-2.2 -8,-2.4 -2,-0.4 2,-0.4 -0.928 2.5-166.3-110.8 142.8 34.2 19.1 10.7 57 71 A V E +BC 47 153A 2 96,-3.0 96,-2.3 -2,-0.4 2,-0.3 -0.997 15.2 172.9-122.8 124.4 33.3 17.2 13.8 58 72 A Q E +BC 46 152A 58 -12,-2.0 -12,-2.8 -2,-0.4 2,-0.3 -0.962 7.0 176.3-131.1 149.9 32.5 19.2 16.9 59 73 A D E -BC 45 151A 22 92,-2.3 92,-1.3 -2,-0.3 -14,-0.2 -0.946 34.2-128.2-142.8 161.8 31.1 18.3 20.4 60 74 A D + 0 0 68 -16,-1.3 -17,-0.2 -2,-0.3 90,-0.1 -0.189 65.8 125.1-107.1 41.7 30.5 20.2 23.6 61 75 A G S S- 0 0 1 -19,-0.2 -19,-0.1 90,-0.1 88,-0.1 0.172 83.3 -70.9 -75.1-157.7 32.4 17.8 25.8 62 76 A R S S- 0 0 82 1,-0.1 88,-0.3 87,-0.1 -1,-0.0 0.674 73.5-109.8 -74.5 -17.5 35.3 18.8 28.2 63 77 A G - 0 0 5 86,-0.2 88,-0.2 59,-0.1 -1,-0.1 0.322 40.7 -75.0 88.2 132.3 37.7 19.6 25.4 64 78 A I - 0 0 38 1,-0.1 86,-0.1 86,-0.1 13,-0.1 -0.391 62.0 -99.5 -58.4 130.9 40.8 17.4 24.7 65 79 A P - 0 0 18 0, 0.0 12,-2.3 0, 0.0 11,-0.2 -0.340 39.7-176.8 -59.0 133.9 43.4 18.1 27.5 66 80 A T + 0 0 22 26,-0.2 2,-0.3 10,-0.2 9,-0.2 0.479 47.9 99.3-114.2 -13.1 46.1 20.5 26.2 67 81 A G S S- 0 0 34 25,-0.3 9,-0.5 1,-0.1 10,-0.1 -0.606 78.3-105.9 -82.2 142.4 48.5 20.7 29.2 68 82 A I - 0 0 107 -2,-0.3 7,-0.3 7,-0.2 27,-0.1 -0.334 34.8 -98.7 -70.5 143.5 51.6 18.5 29.1 69 83 A H > - 0 0 16 5,-1.8 4,-2.4 25,-0.2 25,-0.1 -0.394 34.4-129.7 -49.4 124.7 52.0 15.4 31.2 70 84 A P T 4 S+ 0 0 75 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.688 104.2 28.5 -63.2 -13.7 54.1 16.7 34.1 71 85 A E T 4 S+ 0 0 140 3,-0.1 -2,-0.1 0, 0.0 -3,-0.0 0.766 128.2 37.4-106.2 -42.3 56.5 13.8 33.6 72 86 A E T 4 S- 0 0 135 2,-0.2 3,-0.1 1,-0.0 -4,-0.0 0.713 93.1-137.0 -87.5 -22.7 56.4 13.0 29.9 73 87 A G < + 0 0 36 -4,-2.4 2,-0.4 1,-0.2 -5,-0.1 0.649 65.6 106.8 78.3 14.8 56.0 16.6 28.8 74 88 A V - 0 0 39 20,-0.1 -5,-1.8 -7,-0.1 -1,-0.2 -0.985 61.7-130.5-129.3 141.3 53.3 15.9 26.1 75 89 A S > - 0 0 8 -2,-0.4 4,-2.5 -7,-0.3 -7,-0.2 -0.359 25.0-115.0 -81.1 162.4 49.6 16.7 26.2 76 90 A A H > S+ 0 0 1 -9,-0.5 4,-2.8 -11,-0.2 5,-0.3 0.905 118.3 56.9 -60.2 -41.2 46.7 14.3 25.4 77 91 A A H > S+ 0 0 2 -12,-2.3 4,-1.1 2,-0.2 -1,-0.2 0.930 109.9 42.7 -53.9 -50.5 46.0 16.6 22.4 78 92 A E H > S+ 0 0 86 1,-0.2 4,-1.8 2,-0.2 3,-0.4 0.952 114.7 51.1 -64.0 -50.0 49.5 16.2 21.0 79 93 A V H X S+ 0 0 24 -4,-2.5 4,-2.0 1,-0.2 3,-0.4 0.932 111.6 43.7 -53.1 -54.6 49.6 12.4 21.7 80 94 A I H < S+ 0 0 16 -4,-2.8 27,-0.3 1,-0.2 -1,-0.2 0.714 117.3 47.4 -73.7 -15.2 46.3 11.4 20.1 81 95 A M H < S+ 0 0 9 -4,-1.1 -1,-0.2 -3,-0.4 -2,-0.2 0.717 125.4 25.1 -91.0 -25.0 47.0 13.6 17.0 82 96 A T H < S+ 0 0 44 -4,-1.8 2,-0.5 -3,-0.4 -80,-0.2 0.455 102.5 80.9-123.6 -4.0 50.6 12.5 16.4 83 97 A V S >< S- 0 0 71 -4,-2.0 3,-2.2 -5,-0.2 24,-0.3 -0.937 78.2-120.6-113.4 119.6 51.1 9.0 17.8 84 98 A L T 3 S+ 0 0 34 -2,-0.5 21,-0.1 1,-0.3 3,-0.1 -0.259 97.5 8.3 -55.8 133.1 49.9 6.0 15.8 85 99 A H T 3 S+ 0 0 97 19,-0.7 -1,-0.3 1,-0.3 2,-0.2 0.542 89.8 152.2 71.4 6.6 47.3 4.0 17.7 86 100 A A < + 0 0 13 -3,-2.2 20,-0.4 -7,-0.2 21,-0.3 -0.528 22.9 102.1 -69.1 132.6 47.1 6.7 20.4 87 101 A G + 0 0 11 -2,-0.2 2,-0.3 18,-0.1 14,-0.2 -0.784 24.3 99.4-173.6-142.7 43.7 6.6 22.0 88 102 A G S S- 0 0 18 13,-0.7 2,-0.4 12,-0.5 12,-0.2 -0.566 80.7 -40.4 80.2-135.2 42.1 5.3 25.2 89 103 A K E -I 97 0B 36 8,-0.8 8,-3.0 -2,-0.3 2,-0.3 -0.998 47.0-176.5-141.1 139.4 41.5 7.8 28.1 90 104 A F E -I 96 0B 40 -2,-0.4 6,-0.2 6,-0.3 2,-0.2 -0.818 20.0-129.2-121.9 164.9 43.4 10.7 29.7 91 105 A D > - 0 0 53 4,-2.1 3,-2.3 -2,-0.3 -15,-0.2 -0.529 43.9 -84.0-105.1-177.2 42.6 12.9 32.7 92 106 A D T 3 S+ 0 0 83 1,-0.3 -25,-0.3 -2,-0.2 -26,-0.2 0.644 130.2 51.1 -63.8 -15.1 42.7 16.7 32.8 93 107 A N T 3 S- 0 0 102 2,-0.1 -1,-0.3 -28,-0.1 3,-0.1 0.168 119.4-108.4-106.8 15.2 46.5 16.7 33.4 94 108 A S < + 0 0 2 -3,-2.3 2,-0.3 1,-0.3 -25,-0.2 0.607 68.3 148.0 65.3 16.9 47.1 14.5 30.4 95 109 A Y - 0 0 81 -27,-0.1 -4,-2.1 1,-0.0 2,-0.4 -0.617 52.5-118.2 -68.7 140.2 48.0 11.4 32.5 96 110 A K E -I 90 0B 102 -2,-0.3 -6,-0.3 -6,-0.2 2,-0.3 -0.700 34.8-169.0 -80.5 130.2 46.9 8.3 30.6 97 111 A V E -I 89 0B 65 -8,-3.0 -8,-0.8 -2,-0.4 -3,-0.0 -0.748 37.3 -66.8-115.6 169.2 44.3 6.3 32.5 98 112 A S S S+ 0 0 122 -2,-0.3 2,-0.2 -10,-0.1 -1,-0.1 -0.226 76.4 117.9 -59.4 137.2 42.9 2.8 31.9 99 113 A G - 0 0 47 -3,-0.0 -10,-0.3 -11,-0.0 2,-0.1 -0.718 58.9-100.0 165.0 142.2 40.9 2.5 28.7 100 114 A G - 0 0 64 -2,-0.2 -12,-0.5 -12,-0.2 -2,-0.0 -0.458 24.1-130.5 -85.7 154.2 41.0 0.6 25.4 101 115 A L + 0 0 86 -14,-0.2 -13,-0.7 -2,-0.1 -1,-0.1 0.947 36.5 179.2 -71.3 -54.8 42.2 2.1 22.1 102 116 A H + 0 0 71 -15,-0.1 3,-0.2 1,-0.1 -14,-0.1 0.621 46.9 21.9 58.2 144.5 39.4 1.2 19.6 103 117 A G S S- 0 0 53 1,-0.2 -1,-0.1 2,-0.1 3,-0.0 -0.217 106.7 -72.2 58.3-162.0 39.3 2.2 16.0 104 118 A V S S- 0 0 30 1,-0.1 -19,-0.7 -3,-0.1 -1,-0.2 0.649 77.7 -99.7 -97.2 -22.2 42.6 3.0 14.3 105 119 A G >> - 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