==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 26-AUG-10 2XPC . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR I.SOSIC,H.BARRETEAU,M.SIMCIC,R.SINK,J.CESAR,S.GOLIC-GRDADOLN . 435 2 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18827.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 309 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 66 15.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 5.3 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 33 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 23.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 2 1 0 4 0 2 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 6 5 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 PARALLEL BRIDGES PER LADDER . 2 0 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 2 0 0 0 1 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 A 0 0 81 0, 0.0 2,-0.5 0, 0.0 96,-0.0 0.000 360.0 360.0 360.0 148.6 30.1 28.9 69.6 2 2 A D + 0 0 121 1,-0.1 25,-0.0 2,-0.1 0, 0.0 -0.971 360.0 174.7-124.3 119.7 32.6 31.7 69.3 3 3 A Y > + 0 0 14 -2,-0.5 3,-2.2 24,-0.1 -1,-0.1 0.395 31.0 136.6-103.6 1.2 32.8 33.7 66.1 4 4 A Q T 3 S+ 0 0 147 1,-0.3 25,-0.1 25,-0.1 3,-0.1 -0.227 76.2 9.2 -58.5 132.4 35.4 36.3 67.1 5 5 A G T 3 S+ 0 0 77 23,-0.3 -1,-0.3 1,-0.3 2,-0.2 0.374 96.8 134.5 86.3 -7.8 38.0 36.9 64.4 6 6 A K < - 0 0 103 -3,-2.2 2,-0.8 1,-0.1 -1,-0.3 -0.491 59.1-128.1 -81.8 149.4 36.2 34.9 61.8 7 7 A N - 0 0 53 -2,-0.2 59,-3.0 57,-0.1 60,-1.8 -0.847 37.9-172.0 -91.3 106.2 35.6 35.9 58.1 8 8 A V E -a 67 0A 1 -2,-0.8 24,-2.3 22,-0.3 2,-0.5 -0.896 13.1-167.6-110.7 131.9 31.9 35.3 57.8 9 9 A V E -ab 68 32A 0 58,-2.5 60,-3.3 -2,-0.4 2,-0.5 -0.984 5.3-159.0-122.5 131.3 29.9 35.5 54.6 10 10 A I E -ab 69 33A 2 22,-2.9 24,-2.6 -2,-0.5 2,-0.6 -0.929 4.5-155.2-109.0 126.0 26.1 35.6 54.5 11 11 A I E +ab 70 34A 5 58,-2.8 60,-2.2 -2,-0.5 24,-0.2 -0.927 65.7 25.9-104.7 118.1 24.3 34.6 51.3 12 12 A G - 0 0 9 22,-3.3 23,-0.1 -2,-0.6 22,-0.1 0.404 62.0-152.8 103.2 127.5 20.8 36.2 51.1 13 13 A L > + 0 0 8 4,-0.1 4,-2.3 3,-0.1 3,-0.2 0.482 46.2 102.8 -99.0-123.0 19.4 39.4 52.6 14 14 A G H > S- 0 0 11 27,-2.5 4,-3.1 2,-0.2 5,-0.2 -0.047 100.1 -45.8 62.1-173.9 15.8 40.1 53.5 15 15 A L H > S+ 0 0 100 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.855 143.3 48.1 -59.4 -36.2 14.6 39.9 57.1 16 16 A T H > S+ 0 0 49 -3,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.933 112.3 46.7 -72.5 -43.8 16.4 36.6 57.7 17 17 A G H X S+ 0 0 4 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.919 113.1 52.1 -64.6 -40.0 19.7 37.7 56.2 18 18 A L H X S+ 0 0 19 -4,-3.1 4,-2.9 1,-0.2 -1,-0.2 0.859 104.8 54.2 -59.5 -37.7 19.4 40.9 58.2 19 19 A S H X S+ 0 0 7 -4,-1.8 4,-1.9 -5,-0.2 -1,-0.2 0.866 110.0 48.2 -67.7 -32.7 18.8 38.9 61.4 20 20 A C H X S+ 0 0 5 -4,-1.9 4,-2.2 2,-0.2 5,-0.2 0.915 110.6 50.5 -69.5 -43.6 22.1 37.1 60.6 21 21 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.961 113.6 45.3 -53.8 -50.5 23.9 40.4 60.0 22 22 A D H X S+ 0 0 90 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.883 108.0 58.2 -65.1 -35.3 22.6 41.7 63.3 23 23 A F H < S+ 0 0 12 -4,-1.9 4,-0.4 -5,-0.2 -1,-0.2 0.935 112.4 39.6 -59.8 -48.4 23.5 38.5 65.1 24 24 A F H ><>S+ 0 0 0 -4,-2.2 5,-2.2 1,-0.2 3,-1.4 0.928 113.1 53.4 -70.0 -43.5 27.2 38.8 64.1 25 25 A L H ><5S+ 0 0 58 -4,-2.6 3,-2.1 1,-0.3 -1,-0.2 0.909 105.0 55.8 -58.2 -39.3 27.5 42.5 64.6 26 26 A A T 3<5S+ 0 0 83 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.670 107.8 50.5 -69.8 -15.4 26.1 42.2 68.1 27 27 A R T < 5S- 0 0 100 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.166 125.1-102.4-105.0 11.6 29.0 39.7 68.7 28 28 A G T < 5S+ 0 0 65 -3,-2.1 2,-0.4 1,-0.2 -23,-0.3 0.802 84.3 122.7 74.2 32.9 31.7 42.0 67.4 29 29 A V < - 0 0 6 -5,-2.2 -2,-0.2 -25,-0.1 -1,-0.2 -0.993 50.9-151.6-127.7 123.8 32.0 40.3 64.0 30 30 A T - 0 0 90 -2,-0.4 -22,-0.3 -24,-0.1 2,-0.1 -0.847 21.0-166.3 -97.1 110.4 31.4 42.3 60.8 31 31 A P - 0 0 1 0, 0.0 20,-0.4 0, 0.0 2,-0.3 -0.335 15.2-126.3 -86.0 172.9 30.2 39.8 58.2 32 32 A R E -b 9 0A 45 -24,-2.3 -22,-2.9 18,-0.1 2,-0.4 -0.887 22.3-147.3-114.0 151.8 30.0 40.4 54.4 33 33 A V E +bc 10 52A 2 18,-2.2 20,-2.1 -2,-0.3 2,-0.3 -0.959 16.0 178.4-122.9 138.0 26.7 39.8 52.5 34 34 A M E +bc 11 53A 0 -24,-2.6 -22,-3.3 -2,-0.4 2,-0.3 -0.955 0.8 177.3-132.2 155.3 26.0 38.6 49.0 35 35 A D E -Dc 56 54A 5 18,-1.7 20,-1.3 21,-0.6 21,-1.0 -0.954 33.7-135.8-155.0 136.1 22.8 37.9 47.1 36 36 A T S S+ 0 0 75 -2,-0.3 2,-0.3 19,-0.2 21,-0.1 0.690 87.8 87.9 -67.2 -17.3 22.2 36.8 43.5 37 37 A R S S- 0 0 114 1,-0.1 18,-1.0 19,-0.1 19,-0.2 -0.658 77.7-139.7 -81.5 136.5 19.4 39.5 43.3 38 38 A M S S+ 0 0 135 -2,-0.3 -1,-0.1 1,-0.3 18,-0.1 0.922 97.4 18.9 -63.5 -42.9 20.6 43.0 42.3 39 39 A T S S- 0 0 113 15,-0.1 -1,-0.3 16,-0.1 3,-0.1 -0.644 86.1-172.9-127.1 73.2 18.5 44.9 44.8 40 40 A P > - 0 0 5 0, 0.0 3,-1.7 0, 0.0 -5,-0.0 -0.249 36.9 -85.9 -73.6 161.5 17.4 42.4 47.4 41 41 A P T 3 S+ 0 0 73 0, 0.0 -27,-2.5 0, 0.0 -4,-0.0 -0.285 114.3 26.8 -62.2 144.0 14.9 43.3 50.1 42 42 A G T >> S+ 0 0 30 -29,-0.2 3,-1.1 -3,-0.1 4,-0.6 0.405 80.0 123.6 86.2 -4.7 16.4 45.0 53.2 43 43 A L G X4 S+ 0 0 34 -3,-1.7 3,-1.7 1,-0.3 -1,-0.0 0.930 73.4 52.4 -55.2 -46.5 19.4 46.4 51.2 44 44 A D G 34 S+ 0 0 166 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.729 108.2 53.8 -65.5 -13.7 18.5 49.9 52.4 45 45 A K G <4 S+ 0 0 164 -3,-1.1 -1,-0.3 2,-0.1 -2,-0.2 0.499 82.3 104.6 -96.6 -6.1 18.5 48.6 56.0 46 46 A L S << S- 0 0 9 -3,-1.7 6,-0.0 -4,-0.6 -28,-0.0 -0.652 81.1-115.3 -77.7 123.0 22.0 47.1 55.7 47 47 A P > - 0 0 53 0, 0.0 3,-2.0 0, 0.0 -2,-0.1 -0.265 20.1-123.2 -56.5 145.5 24.5 49.3 57.6 48 48 A E T 3 S+ 0 0 191 1,-0.3 4,-0.1 -3,-0.0 -2,-0.0 0.792 108.0 69.8 -68.5 -22.4 27.0 50.8 55.2 49 49 A A T 3 S+ 0 0 81 2,-0.1 2,-0.7 1,-0.0 -1,-0.3 0.717 83.2 84.8 -61.1 -21.3 29.9 49.3 57.3 50 50 A V S < S- 0 0 0 -3,-2.0 2,-0.1 -18,-0.0 -18,-0.1 -0.782 81.9-135.1 -88.2 114.6 28.7 45.9 56.0 51 51 A E - 0 0 108 -2,-0.7 -18,-2.2 -20,-0.4 2,-0.3 -0.475 27.8-171.0 -63.5 139.8 30.3 45.1 52.6 52 52 A R E -c 33 0A 82 -20,-0.2 2,-0.4 -2,-0.1 -18,-0.2 -0.974 21.2-164.4-138.9 151.8 27.9 43.7 50.2 53 53 A H E -c 34 0A 48 -20,-2.1 -18,-1.7 -2,-0.3 2,-0.3 -0.982 22.5-179.2-133.2 114.7 28.0 42.1 46.7 54 54 A T E +c 35 0A 39 -2,-0.4 -16,-0.2 -20,-0.2 -18,-0.2 -0.813 51.3 41.8-121.6 162.6 24.7 41.9 44.8 55 55 A G S S+ 0 0 26 -20,-1.3 2,-0.3 -18,-1.0 -19,-0.2 0.327 117.7 15.0 89.9 -4.2 23.5 40.6 41.5 56 56 A S B S-D 35 0A 58 -21,-1.0 -21,-0.6 -19,-0.2 2,-0.2 -0.944 90.0 -83.5-176.4 170.0 25.6 37.4 41.6 57 57 A L - 0 0 24 -2,-0.3 2,-0.6 -23,-0.1 -3,-0.1 -0.659 35.2-137.4 -85.2 155.6 27.7 35.2 44.0 58 58 A N > - 0 0 23 -2,-0.2 4,-2.0 1,-0.1 5,-0.1 -0.954 14.8-171.4-115.7 106.4 31.3 36.3 44.7 59 59 A D H > S+ 0 0 84 -2,-0.6 4,-2.6 2,-0.2 5,-0.2 0.744 84.7 61.5 -71.8 -26.0 33.6 33.3 44.7 60 60 A E H > S+ 0 0 158 2,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.941 110.0 41.7 -61.5 -49.0 36.6 35.3 45.9 61 61 A W H > S+ 0 0 33 2,-0.2 4,-0.6 1,-0.2 3,-0.3 0.915 115.7 49.1 -63.7 -41.8 34.6 36.1 49.1 62 62 A L H >< S+ 0 0 0 -4,-2.0 3,-1.2 1,-0.2 -2,-0.2 0.939 112.4 46.8 -64.8 -46.6 33.2 32.5 49.5 63 63 A M H 3< S+ 0 0 89 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.656 112.0 52.7 -71.9 -13.7 36.6 30.8 49.1 64 64 A A H 3< S+ 0 0 53 -4,-0.9 -1,-0.3 -3,-0.3 -2,-0.2 0.530 90.9 108.6 -89.8 -11.0 38.1 33.3 51.5 65 65 A A << - 0 0 6 -3,-1.2 -57,-0.2 -4,-0.6 3,-0.1 -0.317 53.5-162.4 -76.4 151.2 35.5 32.7 54.2 66 66 A D S S+ 0 0 81 -59,-3.0 24,-0.7 1,-0.3 2,-0.3 0.656 89.3 17.1 -90.3 -25.9 35.9 30.8 57.5 67 67 A L E -ae 8 90A 4 -60,-1.8 -58,-2.5 22,-0.1 2,-0.5 -0.976 65.8-159.9-150.1 128.9 32.1 30.4 57.8 68 68 A I E -ae 9 91A 0 22,-2.5 24,-2.7 -2,-0.3 2,-0.7 -0.963 5.8-159.4-111.0 128.5 29.4 30.7 55.2 69 69 A V E -ae 10 92A 2 -60,-3.3 -58,-2.8 -2,-0.5 2,-0.5 -0.932 17.2-161.9-110.0 106.4 25.8 31.3 56.4 70 70 A A E -a 11 0A 2 22,-3.0 24,-0.3 -2,-0.7 -58,-0.1 -0.798 15.2-129.2-101.4 126.9 23.5 30.3 53.6 71 71 A S > - 0 0 41 -60,-2.2 3,-1.8 -2,-0.5 -59,-0.1 -0.303 28.1-116.6 -56.9 153.0 19.9 31.3 53.3 72 72 A P T 3 S+ 0 0 27 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.712 111.1 74.7 -66.0 -15.2 17.6 28.3 52.7 73 73 A G T 3 S+ 0 0 62 -62,-0.2 2,-0.4 2,-0.1 -61,-0.1 0.503 85.9 69.1 -77.2 -1.8 16.8 30.0 49.4 74 74 A I S < S- 0 0 21 -3,-1.8 2,-0.3 -63,-0.1 -63,-0.0 -0.951 87.5-120.9-116.0 132.7 20.2 29.0 47.8 75 75 A A > - 0 0 28 -2,-0.4 3,-2.1 1,-0.2 6,-0.2 -0.524 4.8-140.1 -70.8 136.5 20.9 25.3 47.1 76 76 A L T 3 S+ 0 0 56 1,-0.3 9,-0.2 -2,-0.3 -1,-0.2 0.801 106.3 64.0 -57.4 -26.6 23.9 23.7 48.8 77 77 A A T 3 S+ 0 0 79 109,-0.2 -1,-0.3 4,-0.1 -2,-0.1 0.477 71.7 122.8 -80.0 -0.8 24.4 22.0 45.4 78 78 A H S X> S- 0 0 61 -3,-2.1 4,-2.7 1,-0.1 3,-0.7 -0.434 74.6-121.6 -57.9 134.6 25.1 25.4 43.8 79 79 A P H 3> S+ 0 0 96 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.799 111.1 53.4 -51.8 -33.9 28.6 25.1 42.2 80 80 A S H 3> S+ 0 0 15 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.864 113.2 42.4 -72.3 -37.3 30.0 28.0 44.2 81 81 A L H <> S+ 0 0 0 -3,-0.7 4,-2.8 -6,-0.2 -1,-0.2 0.877 112.0 52.9 -75.9 -36.6 28.8 26.4 47.5 82 82 A S H X S+ 0 0 47 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.889 108.2 52.6 -66.6 -35.0 29.9 22.9 46.5 83 83 A A H X S+ 0 0 44 -4,-2.0 4,-1.2 -5,-0.3 -1,-0.2 0.939 110.4 47.0 -62.2 -43.7 33.4 24.3 45.8 84 84 A A H ><>S+ 0 0 0 -4,-1.5 5,-2.3 1,-0.2 3,-0.5 0.939 112.9 49.7 -64.1 -44.3 33.5 26.0 49.2 85 85 A A H ><5S+ 0 0 50 -4,-2.8 3,-1.9 1,-0.2 -2,-0.2 0.913 107.2 53.8 -59.2 -42.2 32.4 22.7 50.9 86 86 A D H 3<5S+ 0 0 142 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.771 105.1 55.9 -62.4 -29.8 35.0 20.7 49.0 87 87 A A T <<5S- 0 0 60 -4,-1.2 -1,-0.3 -3,-0.5 -2,-0.2 0.404 122.4-108.1 -81.0 -0.1 37.6 23.1 50.4 88 88 A G T < 5 + 0 0 68 -3,-1.9 2,-0.5 1,-0.3 -3,-0.2 0.678 65.0 154.4 82.6 16.7 36.4 22.3 53.9 89 89 A I < - 0 0 23 -5,-2.3 -1,-0.3 -6,-0.1 -22,-0.1 -0.718 48.0-116.9 -82.9 124.3 34.7 25.7 54.5 90 90 A E E -e 67 0A 94 -24,-0.7 -22,-2.5 -2,-0.5 2,-0.4 -0.369 31.0-167.6 -63.5 131.8 32.0 25.4 57.1 91 91 A I E +e 68 0A 35 -24,-0.2 2,-0.3 -2,-0.1 -22,-0.2 -0.990 17.7 153.2-125.1 126.9 28.4 26.1 55.8 92 92 A V E -e 69 0A 3 -24,-2.7 -22,-3.0 -2,-0.4 2,-0.2 -0.836 28.8-133.5-135.8 174.8 25.5 26.6 58.1 93 93 A G > - 0 0 0 72,-0.9 4,-1.9 -2,-0.3 5,-0.2 -0.724 38.4 -88.4-122.2-177.1 22.2 28.5 58.1 94 94 A D H > S+ 0 0 6 -24,-0.3 4,-2.3 -2,-0.2 5,-0.1 0.837 123.6 56.8 -60.1 -38.0 20.4 30.7 60.5 95 95 A I H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.909 106.3 51.1 -63.1 -40.4 18.6 27.8 62.3 96 96 A E H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.928 109.7 49.5 -59.0 -45.7 22.0 26.2 63.1 97 97 A L H X S+ 0 0 0 -4,-1.9 4,-0.7 1,-0.2 -2,-0.2 0.919 112.6 48.8 -59.2 -41.0 23.2 29.5 64.5 98 98 A F H >X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 3,-1.4 0.944 107.9 52.5 -63.7 -47.2 20.0 29.7 66.6 99 99 A C H 3< S+ 0 0 17 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.833 104.1 57.3 -62.8 -33.8 20.3 26.1 67.9 100 100 A R H 3< S+ 0 0 65 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.727 118.4 32.5 -67.0 -20.9 23.9 26.7 69.1 101 101 A E H << S+ 0 0 48 -3,-1.4 -2,-0.2 -4,-0.7 -1,-0.2 0.658 85.4 117.3-105.0 -26.0 22.6 29.6 71.3 102 102 A A < - 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