==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 06-APR-11 3RFC . 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,Y.J.AHN,L.W.KANG . 344 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16358.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 246 71.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 17.2 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 . 37 10.8 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 27.3 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 3 0 1 1 0 0 1 0 0 0 1 0 0 0 1 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 0 1 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 0 262 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -53.6 -3.6 24.8 2.1 2 3 A K - 0 0 75 33,-0.1 2,-0.4 1,-0.0 33,-0.3 -0.535 360.0-135.7 -68.4 136.1 -2.4 25.9 5.5 3 4 A I E -a 35 0A 48 31,-3.9 33,-2.3 -2,-0.2 2,-0.7 -0.787 11.0-131.2 -90.9 138.2 -2.3 23.0 7.9 4 5 A R E -a 36 0A 95 -2,-0.4 94,-1.8 31,-0.2 95,-1.7 -0.818 19.7-160.8 -95.9 116.2 -3.7 23.5 11.4 5 6 A V E -ab 37 99A 1 31,-2.5 33,-3.0 -2,-0.7 2,-0.9 -0.838 4.1-155.6-101.2 112.4 -1.4 22.2 14.1 6 7 A G E -ab 38 100A 0 93,-3.1 95,-3.1 -2,-0.7 2,-0.7 -0.776 10.3-159.7 -88.6 112.6 -2.9 21.6 17.5 7 8 A L E -ab 39 101A 3 31,-2.7 33,-2.7 -2,-0.9 2,-0.5 -0.817 6.2-169.3 -91.9 116.5 -0.2 21.9 20.0 8 9 A I E +ab 40 102A 0 93,-1.6 95,-3.0 -2,-0.7 2,-0.3 -0.951 20.9 165.8-112.9 127.5 -1.1 20.2 23.3 9 10 A F E +ab 41 103A 0 31,-2.1 33,-2.8 -2,-0.5 2,-0.6 -0.867 24.3 27.6-146.2 170.4 1.3 20.9 26.1 10 11 A G E +ab 42 104A 0 93,-0.7 95,-1.4 -2,-0.3 33,-0.2 -0.775 53.7 173.3 73.1-119.4 2.1 20.8 29.7 11 12 A G - 0 0 2 31,-3.2 2,-1.2 -2,-0.6 95,-0.1 -0.091 49.2 -51.4 102.9 163.2 0.6 18.3 31.9 12 13 A K S S+ 0 0 138 93,-0.1 2,-0.3 3,-0.1 95,-0.3 -0.695 91.1 117.3 -80.2 89.1 0.8 16.9 35.5 13 14 A S S > S- 0 0 22 -2,-1.2 3,-1.6 93,-0.1 4,-0.2 -0.982 77.9-123.4-160.0 147.9 4.4 16.4 35.6 14 15 A A T 3 S+ 0 0 92 -2,-0.3 3,-0.4 1,-0.3 4,-0.1 0.817 119.7 53.3 -60.0 -30.2 7.7 17.4 37.2 15 16 A E T 3> S+ 0 0 57 1,-0.2 4,-1.6 2,-0.1 3,-0.4 0.170 74.0 116.4 -92.3 16.2 8.7 18.2 33.6 16 17 A H H <> S+ 0 0 5 -3,-1.6 4,-1.8 1,-0.2 3,-0.4 0.908 73.6 50.4 -46.1 -50.1 5.7 20.4 33.2 17 18 A E H > S+ 0 0 59 -3,-0.4 4,-2.3 1,-0.2 -1,-0.2 0.823 104.1 58.5 -67.2 -30.7 7.9 23.6 32.7 18 19 A V H > S+ 0 0 59 -3,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.913 105.5 51.2 -61.8 -39.0 10.0 21.8 30.1 19 20 A S H X S+ 0 0 0 -4,-1.6 4,-2.3 -3,-0.4 -2,-0.2 0.894 107.7 52.5 -68.2 -40.8 6.7 21.3 28.1 20 21 A L H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.958 112.3 44.1 -55.0 -52.6 5.9 25.0 28.3 21 22 A Q H X S+ 0 0 44 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.928 112.2 53.2 -62.9 -45.0 9.3 26.0 27.0 22 23 A S H X S+ 0 0 1 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.891 108.3 50.9 -53.0 -42.6 9.1 23.3 24.2 23 24 A A H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.877 110.5 48.5 -66.5 -38.4 5.7 24.6 23.1 24 25 A R H X S+ 0 0 50 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.874 112.9 47.6 -68.6 -39.5 7.0 28.2 22.9 25 26 A N H X S+ 0 0 7 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.898 114.1 47.2 -65.2 -45.8 10.1 27.0 20.9 26 27 A I H X S+ 0 0 0 -4,-2.8 4,-2.3 1,-0.2 3,-0.3 0.904 109.2 54.4 -60.9 -42.9 7.9 24.9 18.5 27 28 A L H < S+ 0 0 27 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.867 109.1 47.6 -66.0 -34.3 5.5 27.8 18.1 28 29 A D H < S+ 0 0 102 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.742 116.7 43.3 -76.0 -24.8 8.3 30.1 17.0 29 30 A A H < S+ 0 0 14 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.713 80.3 117.9 -93.0 -24.3 9.8 27.7 14.6 30 31 A L S < S- 0 0 12 -4,-2.3 292,-0.1 1,-0.1 293,-0.1 -0.225 77.9-111.9 -46.6 122.5 6.5 26.4 13.0 31 32 A D >> - 0 0 29 291,-0.3 4,-2.0 1,-0.2 3,-1.3 -0.393 25.5-155.9 -62.4 115.9 6.8 27.3 9.3 32 33 A P T 34 S+ 0 0 72 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.610 88.2 66.6 -76.5 -5.0 4.1 30.0 9.0 33 34 A Q T 34 S+ 0 0 142 1,-0.1 -2,-0.1 -31,-0.0 3,-0.1 0.796 117.0 22.7 -75.3 -29.9 3.8 29.3 5.3 34 35 A R T <4 S+ 0 0 104 -3,-1.3 -31,-3.9 1,-0.2 2,-0.4 0.703 120.8 46.1-108.8 -23.8 2.4 25.8 6.0 35 36 A F E < -a 3 0A 5 -4,-2.0 -31,-0.2 -33,-0.3 -1,-0.2 -0.959 46.9-164.4-133.7 136.9 1.0 25.8 9.5 36 37 A E E -a 4 0A 96 -33,-2.3 -31,-2.5 -2,-0.4 2,-0.3 -0.970 32.6-130.1-105.6 139.2 -1.3 27.8 11.8 37 38 A P E -a 5 0A 33 0, 0.0 2,-0.4 0, 0.0 -31,-0.2 -0.629 18.5-168.1 -89.8 148.6 -1.1 26.9 15.5 38 39 A V E -a 6 0A 17 -33,-3.0 -31,-2.7 -2,-0.3 2,-0.5 -0.999 20.5-143.9-122.8 137.6 -3.9 26.1 17.8 39 40 A L E +aC 7 51A 2 12,-0.7 12,-2.0 -2,-0.4 2,-0.5 -0.867 23.5 173.0-113.6 124.1 -2.9 25.9 21.5 40 41 A I E -aC 8 50A 0 -33,-2.7 -31,-2.1 -2,-0.5 2,-0.4 -0.956 14.3-166.2-125.2 111.2 -4.3 23.6 24.2 41 42 A G E -aC 9 49A 0 8,-2.4 8,-2.7 -2,-0.5 2,-0.6 -0.732 8.5-150.7 -95.3 140.8 -2.5 23.8 27.5 42 43 A I E -aC 10 48A 9 -33,-2.8 -31,-3.2 -2,-0.4 6,-0.2 -0.954 19.3-139.2-113.1 119.7 -2.9 21.2 30.2 43 44 A D > - 0 0 4 4,-2.8 3,-2.1 -2,-0.6 26,-0.0 0.011 29.9 -93.7 -74.0 172.1 -2.5 22.4 33.7 44 45 A K T 3 S+ 0 0 114 1,-0.3 -1,-0.1 2,-0.1 -28,-0.0 0.589 127.9 50.1 -63.8 -14.9 -0.8 20.9 36.7 45 46 A Q T 3 S- 0 0 113 2,-0.1 -1,-0.3 -33,-0.1 -2,-0.1 0.317 123.4-104.1-102.6 1.7 -4.1 19.5 37.8 46 47 A G S < S+ 0 0 30 -3,-2.1 2,-0.3 1,-0.3 -2,-0.1 0.480 70.8 144.7 90.8 3.4 -4.8 18.0 34.4 47 48 A Q - 0 0 95 -5,-0.1 -4,-2.8 1,-0.1 2,-0.3 -0.594 44.6-130.5 -79.9 136.8 -7.3 20.6 33.2 48 49 A W E -C 42 0A 64 -2,-0.3 2,-0.4 -6,-0.2 27,-0.3 -0.678 25.5-178.5 -88.5 132.5 -7.4 21.6 29.6 49 50 A H E -C 41 0A 10 -8,-2.7 -8,-2.4 -2,-0.3 25,-0.2 -0.973 21.3-139.9-131.5 125.4 -7.3 25.3 28.4 50 51 A V E +C 40 0A 8 23,-2.7 23,-0.5 -2,-0.4 2,-0.3 -0.503 31.8 179.2 -71.1 147.9 -7.5 26.8 25.0 51 52 A N E -C 39 0A 6 -12,-2.0 -12,-0.7 -2,-0.1 5,-0.1 -0.977 29.8-112.2-143.8 160.9 -5.2 29.8 24.6 52 53 A D > - 0 0 73 -2,-0.3 3,-1.7 3,-0.1 4,-0.3 -0.767 31.9-117.9 -89.6 143.7 -4.1 32.3 22.1 53 54 A P T 3 S+ 0 0 64 0, 0.0 3,-0.4 0, 0.0 4,-0.1 0.738 114.3 52.2 -40.9 -42.6 -0.4 32.2 20.8 54 55 A D T 3 S+ 0 0 163 1,-0.2 3,-0.1 2,-0.1 -3,-0.0 0.654 119.6 27.7 -68.2 -36.1 0.0 35.7 22.2 55 56 A S S < S+ 0 0 49 -3,-1.7 -1,-0.2 1,-0.1 -3,-0.1 -0.034 79.8 109.8-127.9 31.0 -1.2 35.1 25.7 56 57 A F + 0 0 12 -3,-0.4 13,-2.5 -4,-0.3 2,-0.3 0.632 69.2 62.2 -85.2 -12.8 -0.6 31.5 26.7 57 58 A L E -E 68 0B 28 11,-0.2 2,-0.4 -4,-0.1 3,-0.3 -0.876 62.0-148.3-115.2 144.5 2.2 31.9 29.3 58 59 A L E S-E 67 0B 72 9,-4.0 9,-2.7 -2,-0.3 -3,-0.0 -0.896 90.6 -0.7-102.8 140.1 2.5 33.7 32.6 59 60 A H S > S+ 0 0 102 -2,-0.4 3,-1.7 7,-0.2 6,-0.3 0.906 80.7 174.4 48.3 51.3 6.0 35.0 33.4 60 61 A A T 3 S+ 0 0 30 -3,-0.3 6,-0.1 1,-0.3 -1,-0.1 0.829 70.8 49.5 -55.9 -38.0 7.3 33.6 30.1 61 62 A D T 3 S+ 0 0 143 1,-0.1 -1,-0.3 4,-0.1 -2,-0.1 0.168 96.4 77.0 -97.3 17.1 10.7 35.1 30.4 62 63 A D X> - 0 0 53 -3,-1.7 4,-2.4 1,-0.1 3,-1.2 -0.920 60.4-161.8-131.6 103.8 11.5 33.9 33.9 63 64 A P T 34 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -42,-0.1 0.716 91.6 55.2 -55.9 -23.7 12.4 30.2 34.2 64 65 A A T 34 S+ 0 0 96 1,-0.1 -5,-0.0 -5,-0.0 -2,-0.0 0.743 122.0 24.6 -83.3 -22.4 11.7 30.2 38.0 65 66 A R T <4 S+ 0 0 164 -3,-1.2 -1,-0.1 -6,-0.3 -5,-0.1 0.573 80.7 136.5-117.4 -18.7 8.1 31.5 37.6 66 67 A I < + 0 0 5 -4,-2.4 2,-0.3 -7,-0.2 -7,-0.2 -0.035 29.6 166.0 -41.5 124.3 6.9 30.5 34.0 67 68 A A E -E 58 0B 36 -9,-2.7 -9,-4.0 -47,-0.1 2,-0.2 -0.958 39.3 -96.8-140.6 162.8 3.4 29.1 34.1 68 69 A L E -E 57 0B 7 -2,-0.3 2,-1.0 -11,-0.2 -11,-0.2 -0.556 37.3-119.6 -74.9 139.6 0.5 28.2 31.9 69 70 A H - 0 0 65 -13,-2.5 2,-2.1 -2,-0.2 3,-0.2 -0.716 23.0-148.4 -78.6 110.0 -2.2 30.8 31.5 70 71 A R + 0 0 148 -2,-1.0 -1,-0.1 1,-0.2 -19,-0.1 -0.558 25.4 172.4 -83.7 81.4 -5.2 28.9 32.9 71 72 A S - 0 0 33 -2,-2.1 -1,-0.2 -21,-0.2 3,-0.1 0.645 34.9-136.6 -66.2 -24.9 -7.7 30.7 30.6 72 73 A G + 0 0 45 1,-0.2 2,-1.1 -3,-0.2 -1,-0.1 0.498 56.8 139.8 77.4 5.4 -10.5 28.4 31.7 73 74 A R - 0 0 95 -23,-0.5 -23,-2.7 17,-0.0 -1,-0.2 -0.723 47.9-145.7 -75.7 98.7 -11.7 28.0 28.1 74 75 A G - 0 0 13 -2,-1.1 15,-1.2 15,-0.3 2,-0.4 -0.093 7.6-138.6 -75.1 163.2 -12.5 24.3 28.3 75 76 A V E -F 88 0C 23 -27,-0.3 2,-0.4 13,-0.2 -27,-0.1 -0.990 10.5-165.6-125.8 133.3 -12.2 21.6 25.6 76 77 A A E -F 87 0C 35 11,-3.8 11,-3.6 -2,-0.4 2,-0.5 -0.930 11.3-146.7-115.5 141.7 -14.6 18.8 24.7 77 78 A L E -F 86 0C 42 -2,-0.4 9,-0.2 9,-0.2 8,-0.1 -0.888 2.7-150.7-107.7 131.1 -13.6 15.9 22.6 78 79 A L > - 0 0 56 7,-2.9 3,-2.4 -2,-0.5 5,-0.1 -0.783 18.8-148.3-100.1 88.3 -16.2 14.2 20.3 79 80 A P T 3 S+ 0 0 90 0, 0.0 42,-0.2 0, 0.0 3,-0.1 -0.313 84.3 16.9 -60.0 138.3 -15.0 10.6 20.0 80 81 A G T 3 S+ 0 0 55 40,-3.1 41,-0.1 1,-0.3 2,-0.1 0.354 94.4 133.8 74.2 -5.6 -15.9 9.1 16.6 81 82 A A < - 0 0 23 -3,-2.4 -1,-0.3 39,-0.2 3,-0.1 -0.478 45.7-157.6 -70.5 151.2 -16.4 12.6 15.2 82 83 A Q S S+ 0 0 126 1,-0.2 2,-0.3 -2,-0.1 -1,-0.1 0.551 72.3 20.9-111.1 -17.1 -14.7 13.1 11.9 83 84 A Q S S+ 0 0 142 1,-0.1 -1,-0.2 -5,-0.1 -5,-0.0 -0.971 121.4 21.3-147.4 164.8 -14.4 17.0 12.0 84 85 A Q S S+ 0 0 50 -2,-0.3 -1,-0.1 1,-0.1 -6,-0.1 0.883 72.6 160.2 44.8 40.0 -14.4 19.7 14.6 85 86 A Q + 0 0 7 12,-0.2 -7,-2.9 36,-0.1 2,-0.5 0.842 57.7 63.0 -61.6 -30.5 -13.5 16.7 17.0 86 87 A L E S-F 77 0C 5 -9,-0.2 8,-0.3 9,-0.1 -9,-0.2 -0.822 76.5-174.6 -98.0 126.6 -12.2 19.2 19.5 87 88 A R E -F 76 0C 99 -11,-3.6 -11,-3.8 -2,-0.5 2,-0.4 -0.937 26.6-122.2-132.2 143.4 -14.8 21.6 20.9 88 89 A P E -F 75 0C 27 0, 0.0 2,-0.5 0, 0.0 -13,-0.2 -0.663 19.4-139.8 -76.4 131.3 -15.1 24.6 23.1 89 90 A I 0 0 95 -15,-1.2 -15,-0.3 -2,-0.4 0, 0.0 -0.843 360.0 360.0 -78.2 130.1 -17.3 24.1 26.1 90 91 A Q 0 0 149 -2,-0.5 -17,-0.0 -17,-0.1 -15,-0.0 -0.692 360.0 360.0 85.4 360.0 -18.9 27.7 25.9 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 0 172 0, 0.0 2,-0.3 0, 0.0 -2,-0.1 0.000 360.0 360.0 360.0-175.4 -17.4 29.7 20.9 93 95 A A - 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