==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 18-MAR-11 3R5F . COMPND 2 MOLECULE: D-ALANINE--D-ALANINE LIGASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOMONAS ORYZAE PV. ORYZAE; . AUTHOR T.T.N.DOAN,J.K.KIM,L.W.KANG . 343 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15985.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 240 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 6.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 16.9 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 . 31 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 94 27.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 2 0 0 1 4 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 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 3 A K 0 0 145 0, 0.0 2,-0.4 0, 0.0 33,-0.2 0.000 360.0 360.0 360.0 146.1 25.8 -2.4 43.5 2 4 A I E -a 34 0A 47 31,-3.2 33,-2.1 94,-0.0 2,-0.4 -0.866 360.0-127.2-110.4 143.1 23.1 -2.8 40.9 3 5 A R E -a 35 0A 84 -2,-0.4 93,-1.7 31,-0.2 94,-1.4 -0.794 19.7-155.7 -91.3 131.0 23.8 -3.8 37.3 4 6 A V E -ab 36 97A 0 31,-2.8 33,-2.4 -2,-0.4 2,-1.0 -0.935 5.5-149.4-114.8 115.4 22.2 -1.4 34.7 5 7 A G E -ab 37 98A 0 92,-3.3 94,-3.1 -2,-0.6 2,-0.7 -0.819 12.6-160.6 -90.3 103.8 21.6 -3.0 31.3 6 8 A L E -ab 38 99A 0 31,-2.7 33,-2.7 -2,-1.0 2,-0.5 -0.798 8.4-173.1 -85.0 113.4 22.0 -0.2 28.8 7 9 A I E +ab 39 100A 0 92,-1.6 94,-3.1 -2,-0.7 2,-0.2 -0.946 20.6 148.1-114.2 128.4 20.3 -1.1 25.6 8 10 A F E +ab 40 101A 0 31,-1.9 33,-2.7 -2,-0.5 2,-0.4 -0.830 23.3 57.7-153.3 170.3 20.8 1.3 22.8 9 11 A G E +ab 41 102A 0 92,-0.6 94,-1.3 -2,-0.2 33,-0.2 -0.829 53.8 171.7 100.8-128.6 21.2 1.8 19.0 10 12 A G - 0 0 2 31,-3.1 2,-1.4 -2,-0.4 94,-0.1 -0.064 50.3 -67.4 105.4 157.7 18.2 0.6 16.8 11 13 A K S S+ 0 0 128 92,-0.1 94,-0.4 3,-0.1 2,-0.3 -0.674 90.4 116.7 -82.6 95.6 17.0 0.8 13.3 12 14 A S S > S- 0 0 23 -2,-1.4 3,-1.4 92,-0.1 4,-0.2 -0.973 78.8-123.1-163.3 143.6 16.4 4.5 13.3 13 15 A A T 3 S+ 0 0 78 -2,-0.3 3,-0.5 1,-0.2 4,-0.2 0.760 119.3 59.3 -53.1 -34.7 17.6 7.7 11.7 14 16 A E T 3> S+ 0 0 56 1,-0.2 4,-2.0 2,-0.1 3,-0.3 0.201 71.6 114.1 -79.2 11.9 18.3 8.6 15.3 15 17 A H H <> S+ 0 0 4 -3,-1.4 4,-1.8 1,-0.2 -6,-0.2 0.894 75.0 47.6 -52.6 -46.5 20.7 5.6 15.6 16 18 A E H > S+ 0 0 57 -3,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.811 107.2 57.1 -67.4 -34.2 23.9 7.8 16.2 17 19 A V H > S+ 0 0 56 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.910 106.6 50.0 -59.3 -45.9 22.1 9.9 18.8 18 20 A S H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.916 108.1 53.7 -63.2 -42.8 21.4 6.7 20.8 19 21 A L H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.943 112.2 44.0 -51.6 -51.7 25.1 5.8 20.4 20 22 A Q H X S+ 0 0 46 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.866 110.8 54.2 -64.7 -38.2 26.0 9.2 21.9 21 23 A S H X S+ 0 0 1 -4,-2.5 4,-3.0 1,-0.2 5,-0.2 0.922 107.2 52.4 -61.1 -43.1 23.4 8.9 24.6 22 24 A A H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.892 109.4 47.6 -61.1 -45.1 24.8 5.6 25.6 23 25 A R H X S+ 0 0 70 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.904 113.7 48.5 -64.1 -42.1 28.4 7.0 26.0 24 26 A N H X S+ 0 0 29 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.939 113.4 45.8 -63.2 -47.4 27.1 10.0 28.0 25 27 A I H X S+ 0 0 0 -4,-3.0 4,-1.7 1,-0.2 -1,-0.2 0.890 109.8 55.6 -59.4 -42.9 25.0 7.8 30.3 26 28 A L H < S+ 0 0 27 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.885 109.2 47.2 -60.1 -38.4 27.9 5.4 30.7 27 29 A D H < S+ 0 0 116 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.750 115.5 43.9 -81.8 -21.8 30.2 8.2 31.8 28 30 A A H < S+ 0 0 3 -4,-1.5 -1,-0.2 -5,-0.1 -2,-0.2 0.636 79.7 120.7 -94.9 -12.9 27.8 9.7 34.3 29 31 A L S < S- 0 0 9 -4,-1.7 291,-0.1 -5,-0.1 292,-0.1 -0.321 75.4-111.3 -53.4 127.2 26.6 6.5 35.9 30 32 A D >> - 0 0 24 290,-0.2 4,-2.4 1,-0.2 3,-1.3 -0.443 23.3-154.8 -70.3 112.5 27.3 6.7 39.6 31 33 A P T 34 S+ 0 0 78 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.657 89.9 63.4 -63.7 -22.8 30.1 4.2 40.2 32 34 A Q T 34 S+ 0 0 165 1,-0.1 -2,-0.1 -31,-0.0 3,-0.1 0.869 120.9 21.1 -62.0 -40.0 29.1 3.8 43.9 33 35 A R T <4 S+ 0 0 107 -3,-1.3 -31,-3.2 1,-0.1 2,-0.4 0.734 118.2 53.1-105.1 -25.7 25.7 2.4 42.9 34 36 A F E < -a 2 0A 6 -4,-2.4 -31,-0.2 -33,-0.2 -1,-0.1 -0.934 41.3-172.2-131.9 139.2 25.9 1.1 39.3 35 37 A E E -a 3 0A 85 -33,-2.1 -31,-2.8 -2,-0.4 2,-0.2 -0.986 31.8-134.3-113.8 134.7 27.8 -1.3 37.0 36 38 A P E -a 4 0A 33 0, 0.0 2,-0.4 0, 0.0 -31,-0.2 -0.548 15.9-166.5 -88.9 155.1 26.9 -1.1 33.4 37 39 A V E -a 5 0A 15 -33,-2.4 -31,-2.7 -2,-0.2 2,-0.5 -0.987 21.0-142.1-130.6 133.3 26.2 -4.0 31.0 38 40 A L E +aC 6 50A 0 12,-0.7 12,-2.0 -2,-0.4 2,-0.4 -0.853 23.6 173.4-106.9 124.2 26.1 -2.9 27.3 39 41 A I E -aC 7 49A 0 -33,-2.7 -31,-1.9 -2,-0.5 2,-0.4 -0.939 14.1-166.6-126.8 109.9 23.7 -4.3 24.7 40 42 A G E -aC 8 48A 0 8,-2.8 8,-2.1 -2,-0.4 2,-0.6 -0.768 10.3-151.9 -98.2 140.3 23.9 -2.6 21.3 41 43 A I E -aC 9 47A 11 -33,-2.7 -31,-3.1 -2,-0.4 6,-0.2 -0.944 19.2-145.2-112.1 116.1 21.3 -3.0 18.6 42 44 A D > - 0 0 7 4,-2.6 3,-1.1 -2,-0.6 -32,-0.2 0.096 33.0 -90.8 -73.7-173.4 22.8 -2.5 15.1 43 45 A K T 3 S+ 0 0 112 1,-0.3 -1,-0.1 2,-0.1 -28,-0.0 0.546 124.3 57.3 -84.0 -5.0 21.0 -1.0 12.2 44 46 A Q T 3 S- 0 0 136 2,-0.1 -1,-0.3 -33,-0.0 -33,-0.0 0.453 123.7 -98.6 -95.0 -10.0 19.7 -4.4 11.0 45 47 A G S < S+ 0 0 31 -3,-1.1 2,-0.4 1,-0.3 -2,-0.1 0.417 76.6 143.2 104.1 3.8 17.9 -5.1 14.3 46 48 A Q - 0 0 116 1,-0.0 -4,-2.6 -36,-0.0 -1,-0.3 -0.648 44.1-135.0 -91.9 135.1 20.7 -7.3 15.7 47 49 A W E -C 41 0A 64 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.2 -0.591 22.1-178.8 -92.8 138.3 21.7 -7.4 19.4 48 50 A H E -C 40 0A 14 -8,-2.1 -8,-2.8 -2,-0.2 2,-0.3 -0.991 21.5-139.6-139.1 123.8 25.5 -7.4 20.4 49 51 A V E -C 39 0A 8 23,-2.8 23,-0.4 -2,-0.4 2,-0.3 -0.666 31.9-175.3 -77.8 137.9 26.9 -7.5 23.9 50 52 A N E -C 38 0A 7 -12,-2.0 -12,-0.7 -2,-0.3 5,-0.1 -0.958 28.9-117.6-132.3 158.1 29.9 -5.2 24.3 51 53 A D > - 0 0 71 -2,-0.3 3,-1.7 3,-0.2 4,-0.2 -0.704 34.6-118.8 -80.3 143.1 32.6 -4.2 26.8 52 54 A P T 3 S+ 0 0 64 0, 0.0 3,-0.5 0, 0.0 4,-0.1 0.783 113.5 51.5 -51.9 -32.9 32.4 -0.5 27.9 53 55 A D T 3 S+ 0 0 142 1,-0.2 3,-0.1 2,-0.1 -3,-0.0 0.659 120.8 32.0 -82.6 -13.1 35.8 0.2 26.5 54 56 A S S < S+ 0 0 40 -3,-1.7 -1,-0.2 1,-0.1 -3,-0.2 0.029 78.6 104.7-134.0 32.3 35.1 -1.2 23.1 55 57 A F S S+ 0 0 10 -3,-0.5 13,-2.7 -4,-0.2 2,-0.4 0.622 74.6 63.3 -91.7 -13.8 31.4 -0.8 22.2 56 58 A L E -E 67 0B 26 11,-0.2 2,-0.4 -4,-0.1 3,-0.4 -0.893 62.8-149.8-114.0 142.1 32.0 2.1 19.6 57 59 A L E S+E 66 0B 82 9,-3.5 9,-2.7 -2,-0.4 4,-0.1 -0.900 91.4 0.3 -98.5 138.9 33.8 2.4 16.3 58 60 A H S > S+ 0 0 101 -2,-0.4 3,-2.0 7,-0.2 6,-0.3 0.898 80.5 175.3 52.3 47.2 35.2 5.9 15.7 59 61 A A T 3 S+ 0 0 26 -3,-0.4 6,-0.1 1,-0.3 -1,-0.1 0.815 72.0 48.6 -54.6 -40.1 33.8 7.1 19.0 60 62 A D T 3 S+ 0 0 135 1,-0.1 -1,-0.3 4,-0.1 -2,-0.1 0.189 96.3 80.0 -92.1 18.0 35.3 10.6 18.7 61 63 A D X> - 0 0 51 -3,-2.0 4,-2.1 -4,-0.1 3,-1.8 -0.836 59.5-165.5-124.1 99.9 34.1 11.2 15.2 62 64 A P T 34 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -42,-0.1 0.706 90.6 52.7 -57.7 -20.6 30.4 12.3 15.0 63 65 A A T 34 S+ 0 0 96 1,-0.1 -5,-0.0 -5,-0.0 -2,-0.0 0.711 123.1 27.2 -86.6 -18.0 30.4 11.7 11.2 64 66 A R T <4 S+ 0 0 156 -3,-1.8 -1,-0.1 -6,-0.3 -5,-0.1 0.469 81.1 135.7-118.1 -10.7 31.7 8.1 11.5 65 67 A I < + 0 0 4 -4,-2.1 2,-0.3 -6,-0.1 -7,-0.2 -0.184 31.7 166.5 -49.3 126.3 30.6 6.9 15.1 66 68 A A E -E 57 0B 33 -9,-2.7 -9,-3.5 -47,-0.1 2,-0.3 -0.965 39.9 -95.2-144.2 160.3 29.3 3.4 14.8 67 69 A L E -E 56 0B 10 -2,-0.3 2,-0.8 -11,-0.2 -11,-0.2 -0.583 34.4-126.1 -74.3 132.6 28.3 0.4 16.8 68 70 A H - 0 0 68 -13,-2.7 2,-1.8 -2,-0.3 -28,-0.1 -0.684 20.8-148.0 -75.2 109.8 30.9 -2.3 17.3 69 71 A R + 0 0 146 -2,-0.8 -1,-0.1 1,-0.2 -19,-0.1 -0.627 23.0 176.7 -83.7 82.2 29.0 -5.3 16.0 70 72 A S - 0 0 29 -2,-1.8 -1,-0.2 2,-0.1 3,-0.1 0.555 35.5-133.6 -66.8 -10.7 30.8 -7.8 18.4 71 73 A G + 0 0 42 1,-0.2 2,-1.2 -3,-0.1 -1,-0.1 0.645 60.4 140.3 61.4 17.0 28.5 -10.6 17.1 72 74 A R - 0 0 94 -23,-0.4 -23,-2.8 16,-0.0 -1,-0.2 -0.765 44.6-151.2 -88.7 93.1 28.0 -11.6 20.8 73 75 A G - 0 0 15 -2,-1.2 15,-1.3 -25,-0.2 16,-0.4 -0.037 5.0-135.3 -73.2 168.3 24.3 -12.4 20.5 74 76 A V E -F 87 0C 25 13,-0.2 2,-0.4 -27,-0.2 -27,-0.1 -0.966 11.3-165.6-128.6 142.0 21.6 -12.2 23.2 75 77 A A E -F 86 0C 36 11,-2.9 11,-3.8 -2,-0.4 2,-0.4 -0.938 7.6-153.8-126.4 145.6 18.8 -14.5 24.3 76 78 A L E -F 85 0C 51 -2,-0.4 9,-0.2 9,-0.2 8,-0.1 -0.959 6.4-149.6-117.9 130.8 15.9 -13.7 26.4 77 79 A L > - 0 0 52 7,-2.7 3,-2.2 -2,-0.4 -2,-0.0 -0.840 19.8-139.7-106.2 108.9 14.2 -16.3 28.4 78 80 A P T 3 S+ 0 0 92 0, 0.0 41,-0.2 0, 0.0 3,-0.1 -0.282 87.9 15.0 -64.0 138.3 10.6 -15.2 28.7 79 81 A G T 3 S+ 0 0 51 39,-3.2 40,-0.1 1,-0.3 2,-0.1 0.427 92.4 140.0 75.5 -2.5 9.2 -15.9 32.1 80 82 A A < - 0 0 19 -3,-2.2 -1,-0.3 38,-0.2 4,-0.1 -0.458 39.2-162.3 -70.4 151.5 12.7 -16.3 33.5 81 83 A Q S S+ 0 0 133 1,-0.3 2,-0.3 -2,-0.1 -1,-0.1 0.522 73.3 27.7-114.0 -9.8 13.2 -14.8 36.9 82 84 A Q S S+ 0 0 143 1,-0.1 -1,-0.3 2,-0.0 12,-0.0 -0.977 123.4 13.9-151.8 149.2 17.0 -14.7 36.9 83 85 A Q S S+ 0 0 49 -2,-0.3 -1,-0.1 1,-0.1 -2,-0.1 0.919 72.3 162.8 44.5 48.0 19.7 -14.4 34.1 84 86 A Q + 0 0 7 11,-0.2 -7,-2.7 35,-0.1 2,-0.6 0.820 60.8 59.7 -66.6 -31.2 16.8 -13.4 31.8 85 87 A L E S-F 76 0C 7 -9,-0.2 -9,-0.2 8,-0.1 7,-0.2 -0.901 78.8-177.5-102.9 116.4 19.2 -12.1 29.3 86 88 A R E -F 75 0C 99 -11,-3.8 -11,-2.9 -2,-0.6 2,-0.2 -0.913 27.6-116.2-126.7 143.1 21.6 -14.7 28.1 87 89 A P E -F 74 0C 39 0, 0.0 -13,-0.2 0, 0.0 5,-0.1 -0.531 12.6-147.5 -72.6 140.1 24.6 -15.0 25.9 88 90 A I 0 0 108 -15,-1.3 -14,-0.1 1,-0.3 -16,-0.0 0.637 360.0 360.0 -79.1 -15.2 24.2 -17.2 22.9 89 91 A Q 0 0 154 -16,-0.4 -1,-0.3 2,-0.0 -16,-0.0 -0.749 360.0 360.0-152.1 360.0 27.9 -18.2 23.1 90 ! 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 91 95 A A 0 0 125 0, 0.0 2,-0.4 0, 0.0 -5,-0.1 0.000 360.0 360.0 360.0 159.3 28.0 -15.7 30.3 92 96 A L - 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