==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 14-AUG-08 3E5N . COMPND 2 MOLECULE: D-ALANINE-D-ALANINE LIGASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOMONAS ORYZAE PV. ORYZAE; . AUTHOR T.N.T.DOAN,J.K.KIM,H.S.KIM,Y.J.AHN,J.G.KIM,B.M.LEE,L.W.KANG . 340 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16154.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 239 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 17.1 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 . 2 0.6 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-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 . 32 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 27.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.2 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 1 4 0 1 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 0 0 0 1 0 1 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 2 2 1 2 2 0 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 . 2 0 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 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 R 0 0 269 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -43.7 -24.7 3.7 -2.4 2 3 A K - 0 0 66 33,-0.1 2,-0.4 30,-0.0 33,-0.3 -0.584 360.0-137.3 -61.7 148.9 -26.0 2.1 -5.6 3 4 A I E -a 35 0A 41 31,-3.3 33,-1.8 -2,-0.2 2,-0.5 -0.944 8.0-123.3-114.0 147.6 -23.1 2.6 -7.9 4 5 A R E -a 36 0A 82 -2,-0.4 94,-2.1 31,-0.2 95,-1.6 -0.736 21.3-159.5 -95.0 129.6 -23.6 3.6 -11.5 5 6 A V E -ab 37 99A 0 31,-2.6 33,-2.6 -2,-0.5 2,-0.8 -0.905 6.0-151.6-109.7 113.1 -22.1 1.2 -14.1 6 7 A G E -ab 38 100A 0 93,-2.8 95,-2.9 -2,-0.6 2,-0.6 -0.804 11.3-158.8 -88.0 109.5 -21.5 2.8 -17.6 7 8 A L E -ab 39 101A 1 31,-2.7 33,-3.0 -2,-0.8 2,-0.5 -0.829 8.4-172.0 -88.2 119.2 -21.8 -0.1 -20.1 8 9 A I E +ab 40 102A 0 93,-1.8 95,-3.4 -2,-0.6 2,-0.3 -0.983 21.4 149.6-118.6 124.3 -20.0 0.9 -23.3 9 10 A F E +ab 41 103A 0 31,-1.7 33,-3.1 -2,-0.5 2,-0.5 -0.844 24.9 55.8-151.5 170.7 -20.6 -1.6 -26.0 10 11 A G E +ab 42 104A 0 93,-0.6 95,-1.1 -2,-0.3 33,-0.2 -0.838 53.9 170.1 99.5-127.6 -20.9 -2.0 -29.8 11 12 A G - 0 0 0 31,-3.3 2,-1.3 -2,-0.5 95,-0.1 -0.133 48.2 -65.5 102.0 159.7 -17.9 -0.8 -31.8 12 13 A K S S+ 0 0 117 93,-0.1 95,-0.4 3,-0.1 2,-0.3 -0.704 91.3 98.8 -83.6 85.9 -16.7 -1.0 -35.5 13 14 A S S > S- 0 0 32 -2,-1.3 3,-1.4 93,-0.1 4,-0.2 -0.982 85.8-105.6-163.0 167.3 -16.0 -4.6 -35.8 14 15 A A T 3 S+ 0 0 97 -2,-0.3 3,-0.4 1,-0.3 4,-0.2 0.711 119.2 60.7 -65.8 -24.0 -17.3 -7.9 -37.0 15 16 A E T 3> S+ 0 0 90 1,-0.2 4,-2.0 2,-0.1 -1,-0.3 0.223 70.6 112.4 -88.1 12.8 -18.0 -8.7 -33.3 16 17 A H H <> S+ 0 0 6 -3,-1.4 4,-2.1 1,-0.2 -6,-0.2 0.903 77.4 46.3 -51.4 -48.0 -20.4 -5.7 -33.0 17 18 A E H > S+ 0 0 56 -3,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.845 107.5 57.0 -71.5 -30.8 -23.5 -7.9 -32.6 18 19 A V H > S+ 0 0 61 2,-0.2 4,-2.2 -4,-0.2 286,-0.2 0.925 107.4 49.8 -61.8 -44.6 -21.7 -10.2 -30.0 19 20 A S H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.908 108.5 52.8 -55.6 -47.3 -21.1 -6.9 -28.0 20 21 A L H X S+ 0 0 0 -4,-2.1 4,-1.8 1,-0.2 -2,-0.2 0.915 111.2 45.8 -55.7 -45.2 -24.8 -6.0 -28.3 21 22 A Q H X S+ 0 0 38 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.843 110.8 53.3 -69.0 -33.5 -25.8 -9.4 -26.9 22 23 A S H X S+ 0 0 1 -4,-2.2 4,-3.1 2,-0.2 -2,-0.2 0.912 107.7 52.4 -64.7 -39.8 -23.1 -9.2 -24.1 23 24 A A H X S+ 0 0 1 -4,-2.4 4,-3.0 2,-0.2 -2,-0.2 0.912 109.9 46.8 -62.2 -50.2 -24.6 -5.8 -23.0 24 25 A R H X S+ 0 0 39 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.920 114.4 47.6 -58.2 -45.0 -28.2 -7.2 -22.8 25 26 A N H X S+ 0 0 7 -4,-1.9 4,-0.9 1,-0.2 -2,-0.2 0.929 114.0 46.7 -68.1 -39.2 -27.0 -10.2 -20.9 26 27 A I H >X S+ 0 0 0 -4,-3.1 4,-1.7 1,-0.2 3,-0.8 0.918 110.9 52.0 -66.8 -46.9 -24.9 -8.0 -18.5 27 28 A L H 3< S+ 0 0 25 -4,-3.0 3,-0.4 1,-0.2 -1,-0.2 0.919 108.3 52.2 -53.2 -45.1 -27.8 -5.6 -18.0 28 29 A D H 3< S+ 0 0 102 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.756 116.4 39.2 -66.3 -20.5 -30.1 -8.4 -17.1 29 30 A A H << S+ 0 0 12 -4,-0.9 -1,-0.2 -3,-0.8 -2,-0.2 0.615 79.1 124.1-106.0 -16.0 -27.7 -9.8 -14.5 30 31 A L S < S- 0 0 9 -4,-1.7 292,-0.1 -3,-0.4 293,-0.1 -0.285 76.0-108.8 -53.1 123.5 -26.4 -6.6 -12.9 31 32 A D >> - 0 0 37 291,-0.3 4,-2.7 1,-0.2 3,-1.1 -0.326 29.2-156.8 -55.4 107.1 -27.1 -6.8 -9.2 32 33 A P T 34 S+ 0 0 65 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.684 89.0 58.7 -71.7 -9.3 -29.9 -4.2 -8.8 33 34 A Q T 34 S+ 0 0 145 1,-0.1 -2,-0.1 -31,-0.0 3,-0.1 0.798 119.7 26.8 -81.9 -23.3 -29.2 -3.7 -5.1 34 35 A R T <4 S+ 0 0 101 -3,-1.1 -31,-3.3 1,-0.2 2,-0.3 0.746 121.4 40.1-103.0 -29.6 -25.6 -2.6 -5.9 35 36 A F E < -a 3 0A 5 -4,-2.7 -31,-0.2 -33,-0.3 -1,-0.2 -0.941 46.5-164.5-135.6 141.6 -25.6 -1.1 -9.4 36 37 A E E -a 4 0A 99 -33,-1.8 -31,-2.6 -2,-0.3 2,-0.2 -0.993 31.0-128.6-116.6 137.6 -27.6 1.0 -11.8 37 38 A P E -a 5 0A 36 0, 0.0 2,-0.4 0, 0.0 -31,-0.2 -0.540 17.8-169.1 -87.4 142.1 -26.7 0.9 -15.5 38 39 A V E -a 6 0A 14 -33,-2.6 -31,-2.7 -2,-0.2 2,-0.6 -0.997 22.1-145.2-121.8 135.4 -26.0 3.8 -17.9 39 40 A L E +aC 7 51A 1 12,-0.8 12,-2.0 -2,-0.4 2,-0.5 -0.877 23.5 171.7-114.2 120.4 -25.8 2.7 -21.6 40 41 A I E -aC 8 50A 0 -33,-3.0 -31,-1.7 -2,-0.6 2,-0.4 -0.942 13.9-166.7-126.4 110.5 -23.6 4.1 -24.2 41 42 A G E -aC 9 49A 0 8,-3.0 8,-2.4 -2,-0.5 2,-0.5 -0.810 11.1-144.5 -98.7 144.8 -23.5 2.3 -27.5 42 43 A I E -aC 10 48A 12 -33,-3.1 -31,-3.3 -2,-0.4 6,-0.2 -0.921 20.5-133.5-107.4 118.9 -20.9 2.8 -30.2 43 44 A D > - 0 0 6 4,-2.8 3,-1.7 -2,-0.5 -32,-0.0 -0.023 28.3-103.5 -46.8 164.3 -22.1 2.6 -33.9 44 45 A K T 3 S+ 0 0 115 1,-0.3 -1,-0.1 2,-0.1 -32,-0.0 0.548 128.4 53.0 -73.9 -6.6 -20.5 0.7 -36.8 45 46 A Q T 3 S- 0 0 141 2,-0.1 -1,-0.3 -33,-0.0 -33,-0.1 0.383 124.4-106.5-103.2 -2.7 -19.3 4.2 -37.8 46 47 A G S < S+ 0 0 25 -3,-1.7 2,-0.3 1,-0.3 -2,-0.1 0.439 71.4 142.7 92.0 9.2 -17.8 4.8 -34.3 47 48 A Q - 0 0 123 1,-0.1 -4,-2.8 -36,-0.0 2,-0.3 -0.608 46.0-129.0 -86.6 140.0 -20.4 7.3 -33.1 48 49 A W E -C 42 0A 53 -2,-0.3 2,-0.4 -6,-0.2 -6,-0.2 -0.641 23.4-174.7 -93.9 140.8 -21.5 7.2 -29.5 49 50 A H E -C 41 0A 13 -8,-2.4 -8,-3.0 -2,-0.3 2,-0.3 -0.973 18.2-144.2-140.1 118.0 -25.2 7.1 -28.4 50 51 A V E -C 40 0A 7 23,-2.6 23,-0.4 -2,-0.4 2,-0.3 -0.624 30.9-178.7 -75.3 140.9 -26.7 7.3 -25.0 51 52 A N E -C 39 0A 6 -12,-2.0 -12,-0.8 -2,-0.3 5,-0.2 -0.945 30.8-112.6-139.4 157.1 -29.7 5.0 -24.7 52 53 A D > - 0 0 63 -2,-0.3 3,-1.7 3,-0.2 -14,-0.1 -0.691 33.4-120.4 -79.4 146.0 -32.4 4.0 -22.1 53 54 A P G > S+ 0 0 67 0, 0.0 3,-0.6 0, 0.0 4,-0.2 0.805 114.2 56.4 -49.3 -36.5 -32.2 0.3 -20.9 54 55 A D G 3 S+ 0 0 131 1,-0.2 3,-0.0 2,-0.1 0, 0.0 0.526 120.9 24.1 -82.5 -11.3 -35.7 -0.2 -22.3 55 56 A S G < S+ 0 0 43 -3,-1.7 -1,-0.2 14,-0.0 -3,-0.2 0.008 77.4 113.9-149.6 43.5 -34.8 1.0 -25.7 56 57 A F S < S+ 0 0 9 -3,-0.6 13,-2.9 -5,-0.2 2,-0.4 0.655 74.2 55.2 -88.9 -14.1 -31.1 0.6 -26.6 57 58 A L E -E 68 0B 26 11,-0.3 2,-0.3 -4,-0.2 3,-0.3 -0.913 63.5-145.5-123.8 147.4 -31.6 -2.1 -29.3 58 59 A L E S+E 67 0B 76 9,-3.0 9,-2.0 -2,-0.4 4,-0.2 -0.815 91.0 2.6 -95.3 143.2 -33.6 -2.6 -32.5 59 60 A H S > S+ 0 0 100 -2,-0.3 3,-2.1 7,-0.2 6,-0.3 0.876 78.4 172.4 51.4 45.3 -34.8 -6.2 -33.3 60 61 A A T 3 S+ 0 0 31 -3,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.883 72.1 48.8 -58.5 -42.8 -33.4 -7.3 -30.0 61 62 A D T 3 S+ 0 0 154 1,-0.2 -1,-0.3 4,-0.1 -2,-0.1 0.174 97.5 79.5 -87.6 20.7 -35.0 -10.8 -30.2 62 63 A D X> - 0 0 56 -3,-2.1 3,-2.9 -4,-0.2 4,-2.1 -0.745 59.0-166.8-128.5 90.3 -33.7 -11.4 -33.8 63 64 A P T 34 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -42,-0.1 0.666 92.5 51.9 -50.4 -22.1 -30.0 -12.4 -34.0 64 65 A A T 34 S+ 0 0 96 1,-0.1 -5,-0.0 -5,-0.0 -2,-0.0 0.681 123.9 27.5 -81.2 -22.7 -30.0 -11.7 -37.8 65 66 A R T <4 S+ 0 0 158 -3,-2.9 -1,-0.1 -6,-0.3 -7,-0.1 0.456 81.0 132.6-120.3 -8.0 -31.5 -8.2 -37.3 66 67 A I < + 0 0 5 -4,-2.1 2,-0.3 -6,-0.1 -7,-0.2 -0.262 32.0 162.9 -52.0 123.4 -30.3 -7.1 -33.8 67 68 A A E -E 58 0B 35 -9,-2.0 -9,-3.0 -47,-0.1 2,-0.3 -0.968 41.3 -96.1-138.8 162.0 -28.9 -3.5 -34.1 68 69 A L E -E 57 0B 7 -2,-0.3 2,-0.9 -11,-0.2 -11,-0.3 -0.559 36.4-119.7 -70.7 138.9 -28.0 -0.6 -31.9 69 70 A H - 0 0 66 -13,-2.9 2,-2.2 -2,-0.3 -28,-0.2 -0.714 22.5-149.8 -78.4 110.6 -30.6 2.2 -31.5 70 71 A R + 0 0 163 -2,-0.9 -1,-0.1 1,-0.2 -19,-0.1 -0.521 23.8 173.7 -87.9 72.5 -28.7 5.1 -32.9 71 72 A S - 0 0 32 -2,-2.2 -1,-0.2 1,-0.1 3,-0.1 0.606 37.5-132.6 -54.0 -20.7 -30.5 7.6 -30.7 72 73 A G + 0 0 45 1,-0.2 2,-1.2 -3,-0.1 -1,-0.1 0.556 61.1 139.9 70.6 8.6 -28.2 10.5 -31.9 73 74 A R - 0 0 100 -23,-0.4 -23,-2.6 17,-0.0 -1,-0.2 -0.702 45.2-150.4 -81.2 96.5 -27.8 11.4 -28.2 74 75 A G - 0 0 12 -2,-1.2 15,-1.4 15,-0.3 2,-0.4 -0.163 7.9-139.5 -79.0 163.3 -24.1 12.3 -28.2 75 76 A V E -F 88 0C 19 13,-0.3 2,-0.4 -27,-0.2 -27,-0.1 -0.962 10.1-166.1-119.5 140.8 -21.4 12.0 -25.5 76 77 A A E -F 87 0C 34 11,-3.9 11,-3.6 -2,-0.4 2,-0.4 -0.926 10.7-147.6-121.2 147.8 -18.6 14.4 -24.6 77 78 A L E -F 86 0C 43 -2,-0.4 9,-0.2 9,-0.2 8,-0.1 -0.942 4.0-148.9-115.0 134.9 -15.7 13.5 -22.4 78 79 A L > - 0 0 51 7,-2.5 3,-2.1 -2,-0.4 5,-0.1 -0.860 19.2-145.5-105.5 94.9 -14.0 16.1 -20.2 79 80 A P T 3 S+ 0 0 96 0, 0.0 42,-0.2 0, 0.0 3,-0.1 -0.357 85.9 16.4 -59.9 134.6 -10.3 15.0 -19.9 80 81 A G T 3 S+ 0 0 52 40,-3.2 41,-0.1 1,-0.3 5,-0.0 0.256 94.5 133.0 87.9 -15.6 -9.0 15.8 -16.5 81 82 A A < - 0 0 21 -3,-2.1 -1,-0.3 1,-0.1 3,-0.1 -0.296 44.5-158.7 -67.8 151.3 -12.5 16.2 -15.0 82 83 A Q S S+ 0 0 127 1,-0.3 2,-0.3 -3,-0.1 -1,-0.1 0.511 73.1 26.9-111.4 -8.0 -13.1 14.5 -11.8 83 84 A Q S S+ 0 0 139 1,-0.1 -1,-0.3 -5,-0.1 -5,-0.0 -0.977 120.7 16.9-149.2 157.0 -17.0 14.4 -11.9 84 85 A Q S S+ 0 0 58 -2,-0.3 -1,-0.1 13,-0.1 12,-0.1 0.920 73.0 160.4 44.9 44.4 -19.6 14.3 -14.7 85 86 A Q + 0 0 7 12,-0.2 -7,-2.5 36,-0.1 2,-0.6 0.827 60.5 58.4 -63.8 -31.2 -16.7 13.3 -16.9 86 87 A L E S+F 77 0C 6 -9,-0.2 -9,-0.2 9,-0.1 8,-0.2 -0.907 77.8 179.2-103.5 120.1 -19.1 11.9 -19.5 87 88 A R E -F 76 0C 105 -11,-3.6 -11,-3.9 -2,-0.6 2,-0.3 -0.946 30.5-109.9-128.2 142.0 -21.5 14.6 -20.7 88 89 A P E -F 75 0C 28 0, 0.0 2,-0.4 0, 0.0 -13,-0.3 -0.580 24.5-130.5 -68.5 125.3 -24.3 14.8 -23.1 89 90 A I 0 0 95 -15,-1.4 -15,-0.3 -2,-0.3 -13,-0.0 -0.704 360.0 360.0 -65.3 127.6 -23.7 16.8 -26.3 90 91 A Q 0 0 159 -2,-0.4 -17,-0.0 2,-0.1 -15,-0.0 -0.890 360.0 360.0 94.0 360.0 -27.0 18.9 -26.0 91 ! 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 92 94 A Q 0 0 186 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0 -58.5 -28.7 18.0 -21.0 93 95 A A - 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