==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 05-MAY-07 2YZG . COMPND 2 MOLECULE: D-ALANINE--D-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR Y.KITAMURA,S.YOKOYAMA,S.KURAMITSU,RIKEN STRUCTURAL . 939 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40512.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 630 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 42 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 161 17.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 77 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 239 25.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.6 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 0 2 8 5 2 2 3 1 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 3 0 3 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 . 3 3 4 2 7 3 3 3 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 3 4 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 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 1 A X 0 0 81 0, 0.0 2,-0.4 0, 0.0 73,-0.1 0.000 360.0 360.0 360.0 124.4 9.0 37.1 36.0 2 2 A R - 0 0 83 28,-0.1 73,-2.1 2,-0.0 74,-1.2 -0.989 360.0-156.2-141.0 130.5 7.7 33.5 36.2 3 3 A V E -ab 32 76A 0 28,-2.6 30,-3.0 -2,-0.4 2,-0.5 -0.860 6.1-149.8-114.3 143.9 9.2 30.9 38.5 4 4 A L E -ab 33 77A 1 72,-2.1 74,-3.4 -2,-0.4 2,-0.4 -0.955 11.6-157.4-112.5 126.3 9.2 27.2 38.4 5 5 A L E -ab 34 78A 0 28,-3.3 30,-2.7 -2,-0.5 2,-0.6 -0.875 2.2-162.9-102.4 133.1 9.3 25.2 41.6 6 6 A I E +ab 35 79A 2 72,-1.7 74,-2.9 -2,-0.4 2,-0.2 -0.941 24.3 158.5-118.1 109.5 10.5 21.6 41.6 7 7 A A E +a 36 0A 0 28,-2.2 30,-3.0 -2,-0.6 2,-0.7 -0.734 33.2 42.1-126.0 174.6 9.6 19.6 44.8 8 8 A G E +a 37 0A 0 72,-0.3 74,-0.4 6,-0.3 9,-0.2 -0.853 60.1 176.6 97.5-115.0 9.1 16.1 46.0 9 9 A G - 0 0 7 28,-2.7 32,-0.1 -2,-0.7 76,-0.1 -0.180 47.1 -85.1 99.0 167.2 11.9 13.7 44.8 10 10 A V S S+ 0 0 57 74,-0.3 -1,-0.1 75,-0.1 4,-0.1 0.584 93.5 101.8 -88.7 -10.3 12.8 10.1 45.4 11 11 A S S > S- 0 0 10 73,-0.4 3,-0.9 71,-0.3 72,-0.1 0.004 89.7-104.9 -65.6 176.6 14.8 10.8 48.6 12 12 A P T 3 S+ 0 0 122 0, 0.0 3,-0.5 0, 0.0 4,-0.2 0.672 118.1 68.0 -76.8 -16.7 13.4 10.2 52.1 13 13 A E T 3> + 0 0 67 69,-0.2 4,-2.3 1,-0.2 -5,-0.2 0.127 67.0 114.3 -89.4 22.4 12.9 13.9 52.5 14 14 A H H <> S+ 0 0 5 -3,-0.9 4,-1.7 1,-0.2 -6,-0.3 0.924 75.2 45.5 -59.0 -48.5 10.1 13.7 49.8 15 15 A E H > S+ 0 0 98 -3,-0.5 4,-1.8 1,-0.2 -1,-0.2 0.871 114.6 47.5 -67.0 -35.7 7.3 14.7 52.2 16 16 A V H > S+ 0 0 54 -4,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.851 105.9 59.5 -73.1 -32.6 9.2 17.6 53.7 17 17 A S H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.917 107.1 47.3 -59.2 -42.3 10.2 18.8 50.2 18 18 A L H X S+ 0 0 4 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.912 107.6 54.9 -66.2 -42.6 6.5 19.2 49.5 19 19 A L H X S+ 0 0 94 -4,-1.8 4,-1.8 1,-0.2 -1,-0.2 0.897 109.5 49.3 -57.6 -38.0 5.9 21.0 52.8 20 20 A S H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.908 108.2 51.0 -66.4 -44.0 8.6 23.4 51.7 21 21 A A H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.891 107.6 56.6 -60.0 -36.6 7.1 23.9 48.3 22 22 A E H X S+ 0 0 63 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.930 108.6 45.1 -58.7 -47.8 3.9 24.6 50.2 23 23 A G H X S+ 0 0 0 -4,-1.8 4,-0.9 1,-0.2 -2,-0.2 0.942 113.4 49.0 -63.1 -48.3 5.6 27.4 52.1 24 24 A V H >X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 3,-0.8 0.910 108.5 53.2 -59.8 -43.8 7.2 28.9 49.1 25 25 A L H 3< S+ 0 0 45 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.864 105.9 55.2 -60.9 -35.4 4.0 28.9 47.0 26 26 A R H 3< S+ 0 0 136 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.692 123.8 18.9 -73.4 -19.5 2.1 30.8 49.8 27 27 A H H << S+ 0 0 69 -4,-0.9 -2,-0.2 -3,-0.8 -1,-0.2 0.530 83.1 120.8-128.5 -9.4 4.5 33.8 50.1 28 28 A I < - 0 0 18 -4,-2.5 2,-0.7 -5,-0.2 4,-0.1 -0.406 56.1-143.1 -61.5 128.4 6.6 34.0 46.9 29 29 A P S S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 -0.220 73.1 76.3 -87.6 44.4 5.9 37.4 45.3 30 30 A F S S- 0 0 42 -2,-0.7 2,-0.2 -27,-0.0 -28,-0.1 -0.991 96.3 -90.1-150.6 149.1 6.1 36.2 41.8 31 31 A P - 0 0 70 0, 0.0 -28,-2.6 0, 0.0 2,-0.4 -0.458 59.3-171.6 -60.1 125.9 3.8 34.2 39.5 32 32 A T E -a 3 0A 27 -30,-0.2 2,-0.3 -2,-0.2 -28,-0.2 -0.979 21.2-163.6-135.9 136.1 4.9 30.6 40.3 33 33 A D E -a 4 0A 44 -30,-3.0 -28,-3.3 -2,-0.4 2,-0.4 -0.786 16.0-137.4-109.5 154.3 4.3 27.2 38.9 34 34 A L E -a 5 0A 13 -2,-0.3 2,-0.4 -30,-0.2 12,-0.3 -0.901 15.4-176.2-116.8 141.3 5.0 23.8 40.5 35 35 A A E -a 6 0A 0 -30,-2.7 -28,-2.2 -2,-0.4 2,-0.4 -0.999 15.6-156.0-132.2 129.1 6.4 20.6 39.2 36 36 A V E -aC 7 44A 0 8,-2.1 8,-2.4 -2,-0.4 2,-0.7 -0.924 11.1-148.5-114.9 130.5 6.6 17.5 41.5 37 37 A I E -aC 8 43A 15 -30,-3.0 -28,-2.7 -2,-0.4 6,-0.2 -0.862 28.2-142.8 -92.5 115.8 9.0 14.6 41.2 38 38 A A > - 0 0 0 4,-3.0 3,-2.0 -2,-0.7 23,-0.1 -0.292 24.6-101.1 -75.1 166.8 6.9 11.6 42.6 39 39 A Q T 3 S+ 0 0 88 19,-2.9 21,-0.2 1,-0.3 -1,-0.1 0.778 121.8 58.3 -59.6 -29.3 8.5 8.9 44.7 40 40 A D T 3 S- 0 0 71 19,-0.8 -1,-0.3 18,-0.2 3,-0.1 0.475 121.3-108.2 -80.4 1.8 8.7 6.4 41.8 41 41 A G S < S+ 0 0 25 -3,-2.0 24,-0.3 1,-0.3 2,-0.2 0.361 81.2 122.8 91.8 -6.8 10.8 9.1 40.0 42 42 A R - 0 0 106 22,-0.1 -4,-3.0 -5,-0.1 -1,-0.3 -0.617 58.9-119.4 -88.3 150.5 8.1 10.1 37.4 43 43 A W E -CD 37 63A 15 20,-3.4 19,-2.5 -2,-0.2 20,-2.4 -0.567 14.6-155.4 -93.9 154.7 7.0 13.7 37.2 44 44 A L E -C 36 0A 15 -8,-2.4 -8,-2.1 17,-0.2 2,-0.2 -0.982 19.5-172.5-123.5 133.9 3.6 15.3 37.8 45 45 A L >> - 0 0 31 -2,-0.4 4,-1.1 -10,-0.2 3,-0.9 -0.731 42.3 -5.3-124.1 173.5 2.8 18.7 36.1 46 46 A G H 3> S- 0 0 53 -12,-0.3 4,-1.3 1,-0.2 3,-0.4 -0.074 126.6 -4.3 48.1-134.4 0.1 21.3 36.1 47 47 A E H 3> S+ 0 0 136 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.847 131.1 60.0 -59.9 -39.9 -3.0 20.5 38.2 48 48 A K H <> S+ 0 0 108 -3,-0.9 4,-1.9 1,-0.2 -1,-0.2 0.896 103.5 53.4 -56.2 -41.3 -1.9 17.0 39.1 49 49 A A H X S+ 0 0 0 -4,-1.1 4,-1.7 -3,-0.4 -1,-0.2 0.887 109.3 47.0 -61.8 -40.9 1.2 18.5 40.8 50 50 A L H X S+ 0 0 81 -4,-1.3 4,-1.5 1,-0.2 -1,-0.2 0.885 109.9 54.5 -68.4 -36.2 -1.0 20.9 42.9 51 51 A T H X S+ 0 0 62 -4,-2.5 4,-0.6 1,-0.2 -2,-0.2 0.838 106.0 52.2 -65.1 -33.2 -3.2 17.9 43.7 52 52 A A H ><>S+ 0 0 6 -4,-1.9 3,-0.9 1,-0.2 5,-0.6 0.893 104.2 56.6 -68.8 -39.5 -0.2 16.1 45.0 53 53 A L H ><5S+ 0 0 22 -4,-1.7 3,-1.1 1,-0.3 -2,-0.2 0.865 104.5 52.6 -58.7 -38.8 0.8 19.0 47.2 54 54 A E H 3<5S+ 0 0 161 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.722 108.1 53.0 -70.0 -20.5 -2.7 18.8 48.9 55 55 A A T <<5S- 0 0 50 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.373 98.7-135.2 -97.4 3.0 -2.0 15.1 49.6 56 56 A K T < 5S+ 0 0 123 -3,-1.1 2,-0.3 -4,-0.3 -38,-0.2 0.379 82.9 56.5 59.1 -5.0 1.4 15.5 51.3 57 57 A A < - 0 0 14 -5,-0.6 -2,-0.1 -39,-0.1 -19,-0.1 -0.970 58.3-163.4-156.6 138.8 2.7 12.7 49.2 58 58 A A + 0 0 4 -2,-0.3 -19,-2.9 -21,-0.2 -18,-0.2 -0.846 16.0 170.8-123.4 90.6 3.1 11.8 45.6 59 59 A P + 0 0 75 0, 0.0 -19,-0.8 0, 0.0 2,-0.4 0.859 67.5 31.7 -68.8 -36.0 3.8 8.1 45.3 60 60 A E - 0 0 150 -21,-0.2 2,-0.1 -20,-0.1 -21,-0.0 -0.979 65.9-162.3-131.8 137.7 3.4 7.9 41.5 61 61 A G - 0 0 13 -2,-0.4 -17,-0.2 -23,-0.1 -18,-0.2 -0.391 17.8-138.2-103.2-176.0 4.1 10.3 38.7 62 62 A E S S+ 0 0 99 -19,-2.5 -18,-0.2 1,-0.2 -1,-0.1 0.729 80.9 55.4-112.5 -35.5 2.9 10.4 35.1 63 63 A H B S-D 43 0A 69 -20,-2.4 -20,-3.4 5,-0.0 -1,-0.2 -0.878 71.0-138.6-111.4 123.4 6.0 11.3 33.1 64 64 A P - 0 0 76 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 -0.392 56.6 -51.8 -69.7 154.5 9.4 9.5 33.1 65 65 A F S S+ 0 0 29 -24,-0.3 -23,-0.0 352,-0.2 0, 0.0 -0.434 118.8 54.0 -67.6 142.5 12.4 11.9 33.2 66 66 A P S S- 0 0 42 0, 0.0 -1,-0.1 0, 0.0 -24,-0.0 0.416 89.8-137.3 -83.3 137.2 13.0 14.2 31.3 67 67 A P - 0 0 6 0, 0.0 2,-2.1 0, 0.0 -2,-0.1 -0.182 14.8-119.7 -59.8 143.5 9.6 15.9 32.0 68 68 A P + 0 0 81 0, 0.0 2,-0.4 0, 0.0 -3,-0.0 -0.558 59.8 155.2 -85.0 73.4 7.7 17.5 29.0 69 69 A L - 0 0 24 -2,-2.1 2,-2.2 -24,-0.0 3,-0.2 -0.867 53.5-126.7-106.5 137.6 7.9 20.9 30.6 70 70 A S > + 0 0 55 -2,-0.4 3,-2.0 1,-0.2 4,-0.1 -0.516 36.3 173.3 -81.2 76.2 7.7 24.1 28.8 71 71 A W G > + 0 0 22 -2,-2.2 3,-2.4 1,-0.3 -1,-0.2 0.825 67.9 71.1 -52.6 -36.1 11.0 25.4 30.3 72 72 A E G 3 S+ 0 0 144 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.630 86.8 65.6 -60.1 -14.3 10.9 28.5 28.0 73 73 A R G < S+ 0 0 132 -3,-2.0 2,-0.4 2,-0.0 -1,-0.3 0.434 93.1 79.2 -86.6 0.6 8.0 29.9 30.0 74 74 A Y < - 0 0 19 -3,-2.4 -71,-0.2 1,-0.1 3,-0.1 -0.930 53.9-167.9-121.3 133.7 10.2 30.3 33.1 75 75 A D S S+ 0 0 72 -73,-2.1 2,-0.3 -2,-0.4 -72,-0.2 0.893 82.6 8.2 -77.7 -43.7 12.8 32.9 34.1 76 76 A V E -b 3 0A 0 -74,-1.2 -72,-2.1 24,-0.1 2,-0.5 -1.000 64.8-141.4-143.1 142.1 14.2 31.0 37.0 77 77 A V E -be 4 102A 0 24,-2.5 26,-2.1 -2,-0.3 -72,-0.2 -0.896 10.7-159.1-104.2 131.2 13.9 27.4 38.4 78 78 A F E -b 5 0A 2 -74,-3.4 -72,-1.7 -2,-0.5 2,-0.4 -0.844 9.6-159.2-110.8 91.9 13.8 27.0 42.1 79 79 A P E +b 6 0A 0 0, 0.0 -72,-0.2 0, 0.0 -74,-0.1 -0.603 15.2 178.7 -77.6 128.9 14.7 23.4 43.0 80 80 A L + 0 0 0 -74,-2.9 2,-0.3 -2,-0.4 -72,-0.3 -0.073 35.0 131.3-116.5 31.0 13.6 22.3 46.5 81 81 A L - 0 0 5 5,-0.3 2,-0.3 -74,-0.1 -72,-0.1 -0.684 43.6-148.9 -89.4 136.1 14.8 18.7 46.3 82 82 A H - 0 0 13 -74,-0.4 -71,-0.3 -2,-0.3 -69,-0.2 -0.800 52.2 -19.8-107.0 145.4 16.8 17.3 49.2 83 83 A G S >>>S+ 0 0 7 -2,-0.3 4,-2.0 3,-0.1 3,-1.6 -0.350 112.3 35.0 70.5-139.4 19.6 14.7 49.0 84 84 A R T 345S+ 0 0 152 1,-0.3 -73,-0.4 2,-0.2 -74,-0.3 -0.274 135.6 0.7 -54.1 133.8 19.9 12.3 46.1 85 85 A F T 345S+ 0 0 44 1,-0.1 -1,-0.3 -75,-0.1 -75,-0.1 0.862 129.5 71.7 51.9 37.7 19.0 13.9 42.8 86 86 A G T <45S+ 0 0 1 -3,-1.6 -5,-0.3 -5,-0.1 -2,-0.2 0.416 113.8 0.0-140.3 -64.5 18.3 17.1 44.8 87 87 A E T <5S+ 0 0 5 -4,-2.0 198,-0.1 1,-0.1 -3,-0.1 0.087 105.3 92.0-122.6 20.8 21.4 18.9 46.1 88 88 A D S S+ 0 0 0 21,-0.2 4,-1.9 -3,-0.1 324,-0.1 0.291 96.2 106.0 99.5 -10.2 24.5 18.5 41.6 90 90 A T H > S+ 0 0 4 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.951 84.5 40.4 -70.2 -49.6 22.5 16.3 39.2 91 91 A V H > S+ 0 0 11 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.912 115.5 54.5 -65.1 -37.9 19.4 18.5 38.8 92 92 A Q H > S+ 0 0 2 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.896 106.1 51.8 -61.0 -38.8 21.7 21.5 38.7 93 93 A G H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.879 109.0 50.4 -65.7 -35.5 23.6 19.8 35.8 94 94 A F H X S+ 0 0 2 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.939 109.6 50.2 -66.5 -47.5 20.3 19.3 34.0 95 95 A L H <>S+ 0 0 2 -4,-2.6 5,-3.0 1,-0.2 4,-0.4 0.845 107.6 53.6 -60.6 -35.6 19.3 22.9 34.4 96 96 A E H ><5S+ 0 0 74 -4,-2.0 3,-1.5 3,-0.2 -1,-0.2 0.948 107.9 51.0 -64.8 -46.7 22.7 24.1 33.1 97 97 A L H 3<5S+ 0 0 30 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.880 109.3 50.0 -57.3 -38.6 22.2 21.9 30.0 98 98 A L T 3<5S- 0 0 33 -4,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.565 113.2-123.6 -75.4 -7.6 18.7 23.5 29.5 99 99 A G T < 5 + 0 0 61 -3,-1.5 -3,-0.2 -4,-0.4 -2,-0.1 0.855 59.9 151.8 67.6 33.6 20.4 26.9 29.9 100 100 A K < - 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