==== 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 06-MAY-07 2YZM . COMPND 2 MOLECULE: D-ALANINE--D-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR Y.KITAMURA,S.YOKOYAMA,S.KURAMITSU,RIKEN STRUCTURAL . 942 8 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40211.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 640 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 163 17.3 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 . 5 0.5 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 . 1 0.1 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 . 82 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 242 25.7 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 3 7 2 5 2 2 1 2 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 0 1 2 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 . 4 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 3 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 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 M 0 0 83 0, 0.0 2,-0.4 0, 0.0 73,-0.1 0.000 360.0 360.0 360.0 117.7 8.8 36.9 34.9 2 2 A R - 0 0 76 28,-0.1 73,-2.4 71,-0.1 74,-1.3 -0.953 360.0-155.5-119.8 138.5 7.7 33.3 35.3 3 3 A V E -ab 32 76A 0 28,-2.5 30,-2.4 -2,-0.4 2,-0.6 -0.899 7.0-149.0-116.3 139.4 9.2 30.8 37.7 4 4 A L E -ab 33 77A 1 72,-2.2 74,-3.5 -2,-0.4 2,-0.5 -0.929 14.5-160.4-106.9 118.8 9.2 27.0 37.7 5 5 A L E -ab 34 78A 0 28,-2.9 30,-2.4 -2,-0.6 2,-0.5 -0.844 3.9-165.1 -98.6 130.0 9.2 25.4 41.1 6 6 A I E +ab 35 79A 0 72,-2.4 74,-3.1 -2,-0.5 2,-0.3 -0.972 19.2 157.5-119.6 124.1 10.4 21.8 41.3 7 7 A A E +ab 36 80A 0 28,-2.0 30,-2.4 -2,-0.5 2,-0.6 -0.898 32.7 42.8-140.8 168.9 9.7 19.8 44.5 8 8 A G E +a 37 0A 0 72,-0.6 74,-0.5 -2,-0.3 3,-0.2 -0.889 56.9 178.3 103.1-115.2 9.4 16.2 45.9 9 9 A G - 0 0 6 28,-2.5 49,-0.1 -2,-0.6 76,-0.1 -0.204 46.8 -83.5 99.6 168.3 12.0 13.8 44.6 10 10 A V S S+ 0 0 59 74,-0.2 -1,-0.1 30,-0.1 75,-0.1 0.566 93.8 102.1 -88.2 -9.5 12.8 10.1 45.3 11 11 A S S > S- 0 0 9 73,-0.4 3,-1.3 71,-0.2 72,-0.1 -0.130 90.9-102.2 -69.4 168.7 14.8 10.9 48.5 12 12 A P T 3 S+ 0 0 137 0, 0.0 3,-0.4 0, 0.0 4,-0.2 0.627 118.6 68.0 -66.2 -14.4 13.5 10.4 52.0 13 13 A E T 3> + 0 0 63 69,-0.2 4,-2.2 1,-0.2 -5,-0.2 0.158 64.4 116.7 -93.2 19.5 12.9 14.2 52.2 14 14 A H H <> S+ 0 0 1 -3,-1.3 4,-1.8 1,-0.2 -6,-0.2 0.928 76.9 42.8 -51.1 -54.7 10.1 14.0 49.6 15 15 A E H > S+ 0 0 96 -3,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.907 112.4 50.3 -63.8 -45.3 7.4 15.2 52.0 16 16 A V H > S+ 0 0 55 1,-0.2 4,-2.0 -4,-0.2 -1,-0.2 0.866 108.9 55.9 -63.4 -30.6 9.4 18.0 53.6 17 17 A S H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.913 107.8 46.9 -65.1 -42.9 10.3 19.1 50.1 18 18 A L H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.925 108.5 55.6 -64.4 -43.3 6.5 19.4 49.2 19 19 A L H X S+ 0 0 53 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.897 108.6 48.2 -55.6 -41.8 5.9 21.2 52.4 20 20 A S H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 -1,-0.2 0.927 108.4 53.7 -64.0 -44.7 8.5 23.8 51.4 21 21 A A H X S+ 0 0 0 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.879 105.2 55.6 -56.2 -41.3 7.0 24.1 47.9 22 22 A E H X S+ 0 0 68 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.964 109.6 45.0 -56.1 -54.7 3.7 24.9 49.6 23 23 A G H X S+ 0 0 2 -4,-1.8 4,-0.8 1,-0.2 -2,-0.2 0.872 114.4 49.0 -58.3 -40.0 5.2 27.8 51.5 24 24 A V H >X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 3,-0.6 0.896 110.1 50.2 -68.4 -41.6 7.0 29.1 48.4 25 25 A L H 3< S+ 0 0 45 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.889 108.1 55.0 -63.6 -38.0 3.9 28.9 46.2 26 26 A R H 3< S+ 0 0 140 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.707 125.0 18.6 -69.5 -20.9 1.9 30.8 48.9 27 27 A H H << S+ 0 0 89 -4,-0.8 -2,-0.2 -3,-0.6 -1,-0.2 0.506 80.7 122.9-131.1 -5.1 4.3 33.8 49.0 28 28 A I < - 0 0 17 -4,-2.5 2,-0.6 1,-0.1 4,-0.1 -0.449 56.9-139.6 -64.0 125.5 6.6 34.0 46.0 29 29 A P S S+ 0 0 66 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 -0.042 76.5 71.9 -77.9 34.3 6.0 37.4 44.4 30 30 A F S S- 0 0 43 -2,-0.6 2,-0.3 -27,-0.0 -28,-0.1 -0.982 97.6 -89.0-145.0 153.3 6.1 36.1 40.9 31 31 A P - 0 0 75 0, 0.0 -28,-2.5 0, 0.0 2,-0.4 -0.507 58.7-176.3 -63.7 123.4 3.8 34.0 38.7 32 32 A T E -a 3 0A 26 -2,-0.3 2,-0.3 -30,-0.2 -28,-0.2 -0.980 21.6-160.0-132.7 140.5 4.9 30.5 39.5 33 33 A D E -a 4 0A 48 -30,-2.4 -28,-2.9 -2,-0.4 2,-0.4 -0.802 19.1-131.6-110.7 155.2 4.1 26.9 38.3 34 34 A L E -a 5 0A 11 -2,-0.3 2,-0.4 -30,-0.2 12,-0.3 -0.898 18.6-177.2-113.6 139.4 4.7 23.7 40.1 35 35 A A E -a 6 0A 0 -30,-2.4 -28,-2.0 -2,-0.4 2,-0.4 -0.995 14.4-157.7-129.9 133.6 6.3 20.5 38.8 36 36 A V E -aC 7 44A 0 8,-2.7 8,-2.7 -2,-0.4 2,-0.7 -0.936 13.4-148.5-120.5 139.4 6.6 17.5 41.1 37 37 A I E -aC 8 43A 18 -30,-2.4 -28,-2.5 -2,-0.4 6,-0.2 -0.921 28.2-139.1-103.1 115.1 8.9 14.5 41.0 38 38 A A > - 0 0 0 4,-3.0 3,-2.8 -2,-0.7 23,-0.1 -0.283 24.4-104.9 -72.0 159.9 7.0 11.5 42.5 39 39 A Q T 3 S+ 0 0 85 19,-3.1 21,-0.2 1,-0.3 -1,-0.1 0.714 122.3 59.2 -57.9 -20.8 8.6 9.0 44.8 40 40 A D T 3 S- 0 0 55 19,-0.6 -1,-0.3 18,-0.3 3,-0.1 0.397 120.5-109.2 -89.1 4.1 8.7 6.6 41.9 41 41 A G S < S+ 0 0 25 -3,-2.8 24,-0.3 1,-0.3 2,-0.2 0.259 81.8 120.1 90.0 -13.6 10.9 9.0 39.9 42 42 A R - 0 0 108 22,-0.1 -4,-3.0 -5,-0.1 -1,-0.3 -0.544 60.4-119.0 -83.4 153.9 8.1 9.9 37.4 43 43 A W E -CD 37 63A 9 20,-3.5 19,-2.9 -6,-0.2 20,-2.4 -0.594 14.9-156.4 -97.6 156.7 7.0 13.5 37.1 44 44 A L E -C 36 0A 11 -8,-2.7 -8,-2.7 17,-0.2 2,-0.2 -0.991 18.7-177.1-126.5 131.8 3.6 15.2 37.7 45 45 A L >> + 0 0 32 -2,-0.4 3,-1.1 -10,-0.2 4,-0.9 -0.715 43.6 0.7-123.5 175.0 2.9 18.5 35.9 46 46 A G H >> S- 0 0 49 -12,-0.3 4,-1.6 1,-0.2 3,-1.1 -0.049 127.3 -7.8 49.2-140.2 0.0 21.0 35.9 47 47 A E H 3> S+ 0 0 129 1,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.806 132.5 63.0 -58.6 -31.5 -3.0 20.4 38.0 48 48 A K H <> S+ 0 0 105 -3,-1.1 4,-1.6 2,-0.2 -1,-0.3 0.844 102.5 50.2 -62.9 -34.5 -1.7 16.9 38.9 49 49 A A H S+ 0 0 8 -4,-1.6 5,-1.3 2,-0.2 4,-0.7 0.858 107.4 54.4 -67.2 -35.5 -0.2 16.0 44.8 53 53 A L H ><5S+ 0 0 16 -4,-1.9 3,-1.5 1,-0.2 -2,-0.2 0.949 105.6 52.1 -62.0 -49.1 1.0 19.0 46.9 54 54 A E H 3<5S+ 0 0 160 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.814 109.3 52.1 -56.1 -31.3 -2.5 19.1 48.6 55 55 A A H 3<5S- 0 0 66 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.612 104.5-131.7 -82.7 -14.2 -2.0 15.4 49.3 56 56 A K T <<5S+ 0 0 68 -3,-1.5 2,-0.3 -4,-0.7 -3,-0.2 0.585 81.2 49.9 73.2 11.3 1.4 15.9 51.0 57 57 A A < - 0 0 24 -5,-1.3 3,-0.1 -39,-0.1 -2,-0.1 -0.842 58.7-157.5-176.6 136.8 3.0 13.1 49.0 58 58 A A + 0 0 3 -2,-0.3 -19,-3.1 -21,-0.2 -18,-0.3 -0.856 16.4 171.9-123.2 91.8 3.2 11.9 45.3 59 59 A P S S+ 0 0 76 0, 0.0 -19,-0.6 0, 0.0 2,-0.4 0.845 71.4 32.3 -68.0 -34.4 4.0 8.2 45.3 60 60 A E - 0 0 146 -21,-0.2 2,-0.1 -3,-0.1 -21,-0.0 -0.984 66.0-167.5-133.6 134.6 3.5 7.9 41.6 61 61 A G - 0 0 12 -2,-0.4 -17,-0.2 -23,-0.1 -18,-0.2 -0.360 20.4-135.8-102.4-173.6 4.1 10.3 38.7 62 62 A E S S+ 0 0 111 -19,-2.9 -18,-0.2 1,-0.2 -1,-0.1 0.716 80.6 60.1-114.2 -32.7 3.0 10.1 35.1 63 63 A H B S-D 43 0A 65 -20,-2.4 -20,-3.5 -22,-0.0 -1,-0.2 -0.869 70.7-139.1-110.2 120.4 6.0 11.1 33.1 64 64 A P - 0 0 81 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 -0.400 57.1 -53.4 -67.6 148.8 9.4 9.2 33.1 65 65 A F S S+ 0 0 31 -24,-0.3 -23,-0.0 352,-0.2 0, 0.0 -0.358 119.0 54.6 -61.9 143.0 12.4 11.6 33.1 66 66 A P S S- 0 0 41 0, 0.0 -1,-0.1 0, 0.0 -24,-0.0 0.471 89.3-137.6 -84.6 138.7 12.9 13.9 31.2 67 67 A P - 0 0 6 0, 0.0 2,-2.7 0, 0.0 -2,-0.1 -0.249 15.8-118.9 -62.3 139.5 9.6 15.6 31.8 68 68 A P + 0 0 83 0, 0.0 2,-0.4 0, 0.0 -3,-0.0 -0.463 60.4 155.6 -78.0 70.7 7.7 17.0 28.8 69 69 A L - 0 0 23 -2,-2.7 2,-2.0 -24,-0.0 3,-0.2 -0.827 52.5-126.2-102.5 139.6 7.9 20.5 30.3 70 70 A S > + 0 0 62 -2,-0.4 3,-1.9 1,-0.2 4,-0.2 -0.556 35.3 174.6 -83.4 77.8 7.8 23.8 28.3 71 71 A W G > + 0 0 16 -2,-2.0 3,-2.1 1,-0.3 -1,-0.2 0.798 68.6 70.6 -54.0 -34.0 11.1 25.1 29.7 72 72 A E G 3 S+ 0 0 155 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.693 87.7 66.2 -60.4 -19.2 11.0 28.1 27.4 73 73 A R G < S+ 0 0 122 -3,-1.9 2,-0.4 2,-0.0 -1,-0.3 0.620 92.4 76.1 -77.9 -12.1 8.0 29.5 29.4 74 74 A Y < - 0 0 17 -3,-2.1 -71,-0.2 -4,-0.2 3,-0.1 -0.860 54.0-167.6-111.9 136.7 10.2 30.0 32.5 75 75 A D S S+ 0 0 74 -73,-2.4 2,-0.3 -2,-0.4 -72,-0.2 0.873 83.4 11.5 -79.6 -41.4 12.8 32.7 33.3 76 76 A V E -b 3 0A 0 -74,-1.3 -72,-2.2 24,-0.1 2,-0.4 -0.998 66.5-142.6-141.0 144.1 14.2 30.9 36.3 77 77 A V E -be 4 102A 0 24,-2.5 26,-2.3 -2,-0.3 -72,-0.2 -0.903 8.8-157.9-106.5 134.3 13.9 27.4 37.7 78 78 A F E -b 5 0A 1 -74,-3.5 -72,-2.4 -2,-0.4 2,-1.0 -0.864 7.3-160.1-112.5 94.7 13.8 26.9 41.5 79 79 A P E +b 6 0A 1 0, 0.0 2,-0.7 0, 0.0 -72,-0.2 -0.650 12.0 179.2 -81.0 105.9 14.8 23.4 42.4 80 80 A L E +b 7 0A 0 -74,-3.1 -72,-0.6 -2,-1.0 2,-0.4 -0.546 35.1 127.3-105.3 64.6 13.5 22.7 45.9 81 81 A L - 0 0 1 -2,-0.7 2,-0.3 5,-0.2 -72,-0.1 -0.920 47.8-140.2-119.6 143.9 14.7 19.1 46.1 82 82 A H - 0 0 6 -74,-0.5 -71,-0.2 -2,-0.4 -69,-0.2 -0.784 52.0 -27.1-110.5 150.9 16.9 17.7 49.0 83 83 A G S >>>S+ 0 0 7 -2,-0.3 4,-2.4 3,-0.2 3,-2.2 -0.198 113.1 37.1 58.0-133.9 19.8 15.3 49.0 84 84 A R T 345S+ 0 0 158 1,-0.3 -73,-0.4 2,-0.2 -74,-0.2 -0.324 137.2 1.5 -56.3 128.4 20.1 12.7 46.2 85 85 A F T 345S+ 0 0 40 1,-0.1 -1,-0.3 -75,-0.1 -2,-0.1 0.790 134.7 63.6 60.0 28.0 19.0 14.2 42.9 86 86 A G T <45S+ 0 0 0 -3,-2.2 3,-0.2 -5,-0.1 -5,-0.2 0.433 115.2 9.1-139.0 -65.1 18.4 17.4 44.8 87 87 A E T <5S+ 0 0 1 -4,-2.4 -3,-0.2 1,-0.1 27,-0.1 0.294 107.6 86.6-107.3 7.7 21.5 19.0 46.3 88 88 A D S S+ 0 0 0 -3,-0.2 4,-2.1 21,-0.1 324,-0.1 0.322 91.0 108.5 92.2 -9.7 24.4 18.7 41.4 90 90 A T H > S+ 0 0 4 2,-0.2 4,-1.7 1,-0.2 327,-0.1 0.954 85.9 37.6 -67.3 -51.5 22.5 16.2 39.1 91 91 A V H > S+ 0 0 5 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.900 114.6 57.1 -67.6 -37.3 19.5 18.4 38.6 92 92 A Q H > S+ 0 0 3 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.912 107.2 49.2 -57.4 -42.4 21.7 21.5 38.4 93 93 A G H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.871 108.0 53.2 -64.9 -37.0 23.6 19.9 35.6 94 94 A F H X S+ 0 0 1 -4,-1.7 4,-1.7 1,-0.2 -1,-0.2 0.922 110.1 47.8 -63.2 -45.3 20.4 19.0 33.7 95 95 A L H <>S+ 0 0 0 -4,-2.5 5,-2.5 2,-0.2 4,-0.5 0.800 107.5 56.0 -66.5 -31.0 19.3 22.7 34.0 96 96 A E H ><5S+ 0 0 70 -4,-1.7 3,-0.9 -5,-0.2 -1,-0.2 0.935 108.2 48.5 -65.4 -45.3 22.8 23.8 32.8 97 97 A L H 3<5S+ 0 0 26 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.848 110.4 50.5 -62.2 -36.3 22.3 21.6 29.7 98 98 A L T 3<5S- 0 0 32 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.579 111.6-125.8 -78.2 -8.9 18.8 23.1 29.2 99 99 A G T < 5 + 0 0 62 -3,-0.9 -3,-0.2 -4,-0.5 -2,-0.1 0.783 58.5 148.1 70.2 28.5 20.4 26.6 29.5 100 100 A K < - 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