==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 20-JAN-11 2Y66 . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR N.ZIDAR,T.TOMASIC,R.SINK,A.KOVAC,D.PATIN,D.BLANOT,C.CONTRERA . 435 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18396.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 303 69.7 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 . 31 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 101 23.2 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 1 0 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 79 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 152.0 3.9 2.6 100.0 2 2 A D + 0 0 120 1,-0.1 25,-0.0 2,-0.1 0, 0.0 -0.968 360.0 174.3-124.3 116.7 1.0 0.1 100.2 3 3 A Y > + 0 0 15 -2,-0.5 3,-2.2 24,-0.1 -1,-0.1 0.391 31.8 134.8-101.6 1.2 -0.9 -0.1 103.5 4 4 A Q T 3 S+ 0 0 147 1,-0.3 25,-0.1 25,-0.1 3,-0.1 -0.247 76.3 11.1 -60.4 135.0 -3.6 -2.5 102.5 5 5 A G T 3 S+ 0 0 79 23,-0.3 -1,-0.3 1,-0.3 2,-0.1 0.258 97.7 131.8 86.6 -11.6 -4.2 -5.2 105.0 6 6 A K < - 0 0 103 -3,-2.2 2,-0.8 1,-0.1 -1,-0.3 -0.430 61.4-126.2 -80.8 147.0 -2.1 -3.5 107.7 7 7 A N - 0 0 52 57,-0.1 59,-2.9 -2,-0.1 60,-1.7 -0.842 38.2-170.4 -83.6 106.7 -3.1 -3.0 111.4 8 8 A V E -a 67 0A 2 -2,-0.8 24,-2.3 22,-0.3 2,-0.5 -0.882 12.9-168.1-110.0 133.6 -2.5 0.8 111.7 9 9 A V E -ab 68 32A 0 58,-2.4 60,-3.2 -2,-0.4 2,-0.5 -0.983 5.2-160.0-120.3 129.6 -2.6 2.7 115.0 10 10 A I E -ab 69 33A 2 22,-3.1 24,-2.5 -2,-0.5 2,-0.6 -0.942 5.8-153.3-107.7 127.1 -2.7 6.5 115.0 11 11 A I E +ab 70 34A 3 58,-2.8 60,-2.0 -2,-0.5 24,-0.2 -0.914 62.1 27.3-101.1 117.2 -1.7 8.3 118.2 12 12 A G - 0 0 5 22,-3.3 23,-0.1 -2,-0.6 2,-0.1 0.424 61.9-141.3 108.6 122.7 -3.2 11.8 118.7 13 13 A L + 0 0 4 4,-0.1 4,-0.2 3,-0.1 2,-0.2 -0.332 52.1 94.0 -99.7-168.3 -6.4 13.4 117.5 14 14 A G S > S- 0 0 13 27,-0.5 4,-3.0 26,-0.2 5,-0.2 -0.610 98.4 -47.9 102.4 178.8 -6.9 16.9 116.3 15 15 A L H > S+ 0 0 101 1,-0.2 4,-1.8 -2,-0.2 -1,-0.2 0.875 141.5 45.0 -61.4 -38.0 -6.7 18.2 112.7 16 16 A T H > S+ 0 0 35 2,-0.2 4,-1.9 -3,-0.2 -1,-0.2 0.947 113.1 48.2 -75.1 -46.5 -3.5 16.3 112.0 17 17 A G H > S+ 0 0 5 -4,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.909 113.6 50.6 -53.1 -44.3 -4.6 13.1 113.6 18 18 A L H X S+ 0 0 21 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.846 105.3 54.6 -66.4 -34.7 -7.9 13.5 111.6 19 19 A S H X S+ 0 0 7 -4,-1.8 4,-2.2 -5,-0.2 -1,-0.2 0.871 109.1 49.5 -67.5 -33.8 -5.9 14.0 108.4 20 20 A C H X S+ 0 0 4 -4,-1.9 4,-2.1 2,-0.2 5,-0.2 0.917 109.5 50.4 -67.3 -44.9 -4.2 10.7 109.1 21 21 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.955 113.6 45.8 -55.3 -50.7 -7.5 8.9 109.8 22 22 A D H X S+ 0 0 89 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.882 108.1 57.3 -61.9 -41.6 -8.8 10.3 106.5 23 23 A F H < S+ 0 0 11 -4,-2.2 4,-0.4 2,-0.2 -1,-0.2 0.918 112.9 39.7 -51.0 -50.8 -5.6 9.4 104.6 24 24 A F H ><>S+ 0 0 0 -4,-2.1 5,-2.4 1,-0.2 3,-1.2 0.917 113.2 53.5 -72.2 -41.8 -5.9 5.7 105.6 25 25 A L H ><5S+ 0 0 60 -4,-2.6 3,-2.1 1,-0.3 -1,-0.2 0.913 105.3 54.7 -61.0 -40.4 -9.7 5.4 105.2 26 26 A A T 3<5S+ 0 0 84 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.666 108.1 51.9 -68.6 -12.3 -9.4 6.8 101.6 27 27 A R T < 5S- 0 0 104 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.179 124.7-102.9-105.4 13.1 -7.0 4.0 100.9 28 28 A G T < 5S+ 0 0 63 -3,-2.1 2,-0.5 1,-0.2 -23,-0.3 0.796 84.3 122.1 70.1 30.3 -9.3 1.3 102.2 29 29 A V < - 0 0 6 -5,-2.4 -2,-0.2 -25,-0.1 -1,-0.2 -0.990 51.3-151.6-123.0 124.1 -7.6 0.9 105.6 30 30 A T - 0 0 95 -2,-0.5 -22,-0.3 -24,-0.1 2,-0.1 -0.832 21.0-166.1 -92.6 108.0 -9.5 1.4 108.8 31 31 A P - 0 0 0 0, 0.0 20,-0.4 0, 0.0 2,-0.3 -0.350 15.2-127.1 -80.9 170.4 -7.0 2.6 111.4 32 32 A R E -b 9 0A 46 -24,-2.3 -22,-3.1 18,-0.1 2,-0.4 -0.913 22.5-146.8-113.1 152.6 -7.5 2.7 115.2 33 33 A V E +bc 10 52A 4 18,-2.4 20,-2.0 -2,-0.3 2,-0.3 -0.938 17.1 176.5-122.5 138.8 -6.9 6.0 117.1 34 34 A M E -bc 11 53A 1 -24,-2.5 -22,-3.3 -2,-0.4 2,-0.3 -0.963 3.4-179.0-134.6 157.2 -5.7 6.6 120.7 35 35 A D E -Dc 56 54A 7 18,-1.7 20,-1.0 21,-0.5 21,-1.0 -0.966 27.4-140.0-154.3 134.5 -4.9 9.8 122.6 36 36 A T S S+ 0 0 59 -2,-0.3 2,-0.3 19,-0.2 21,-0.1 0.642 78.7 96.3 -75.7 -12.9 -3.6 10.1 126.2 37 37 A R S S- 0 0 82 1,-0.1 18,-1.5 19,-0.1 19,-0.3 -0.586 77.2-136.0 -77.4 135.1 -5.8 13.1 126.8 38 38 A M S S+ 0 0 156 -2,-0.3 -1,-0.1 1,-0.3 18,-0.1 0.916 100.5 19.1 -54.7 -43.8 -9.1 12.2 128.5 39 39 A T S S- 0 0 119 15,-0.1 -1,-0.3 16,-0.1 -3,-0.1 -0.729 85.0-168.5-134.0 86.8 -10.9 14.5 126.1 40 40 A P > - 0 0 6 0, 0.0 3,-1.5 0, 0.0 -26,-0.2 -0.408 31.0 -93.6 -79.4 149.2 -8.9 15.3 122.9 41 41 A P T 3 S+ 0 0 62 0, 0.0 -27,-0.5 0, 0.0 0, 0.0 -0.277 108.1 18.2 -55.8 136.2 -9.8 18.0 120.2 42 42 A G T >> S+ 0 0 25 -29,-0.2 3,-1.1 1,-0.1 4,-0.6 0.516 78.2 131.8 78.9 5.6 -11.8 16.8 117.2 43 43 A L G X4 S+ 0 0 38 -3,-1.5 3,-1.1 1,-0.3 -1,-0.1 0.902 75.9 51.9 -51.3 -41.4 -13.0 13.6 119.0 44 44 A D G 34 S+ 0 0 161 1,-0.2 -1,-0.3 4,-0.0 4,-0.1 0.703 103.2 58.0 -72.2 -17.0 -16.4 14.5 117.8 45 45 A K G <4 S+ 0 0 161 -3,-1.1 -1,-0.2 2,-0.1 -2,-0.2 0.535 82.3 106.2 -86.5 -7.5 -15.2 14.9 114.2 46 46 A L S << S- 0 0 10 -3,-1.1 6,-0.0 -4,-0.6 -28,-0.0 -0.593 82.2-109.7 -74.5 126.7 -13.9 11.3 114.3 47 47 A P > - 0 0 49 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 -0.286 21.9-122.6 -58.5 138.3 -16.2 9.0 112.2 48 48 A E T 3 S+ 0 0 189 1,-0.3 -2,-0.1 -4,-0.1 -3,-0.0 0.806 108.3 62.8 -49.2 -36.4 -18.2 6.5 114.2 49 49 A A T 3 S+ 0 0 89 2,-0.1 2,-0.6 1,-0.0 -1,-0.3 0.594 84.2 90.6 -71.6 -9.0 -16.8 3.5 112.4 50 50 A V S < S- 0 0 1 -3,-2.3 2,-0.1 -18,-0.0 -18,-0.1 -0.792 77.2-133.6 -93.3 118.3 -13.2 4.3 113.7 51 51 A E - 0 0 110 -2,-0.6 -18,-2.4 -20,-0.4 2,-0.3 -0.473 30.0-174.4 -68.5 140.9 -12.4 2.6 117.0 52 52 A R E -c 33 0A 92 -20,-0.2 2,-0.4 -2,-0.1 -18,-0.2 -0.975 21.4-162.4-140.6 154.0 -10.7 4.9 119.5 53 53 A H E -c 34 0A 47 -20,-2.0 -18,-1.7 -2,-0.3 2,-0.3 -0.996 19.7-176.9-135.9 122.6 -9.1 4.7 122.9 54 54 A T E +c 35 0A 55 -2,-0.4 -16,-0.2 -20,-0.2 -18,-0.2 -0.812 52.8 42.7-125.3 162.9 -8.7 7.9 125.1 55 55 A G S S+ 0 0 23 -18,-1.5 2,-0.3 -20,-1.0 -19,-0.2 0.344 117.1 12.4 88.9 -4.5 -7.2 8.9 128.4 56 56 A S B S-D 35 0A 56 -21,-1.0 -21,-0.5 -19,-0.3 2,-0.3 -0.950 90.1 -82.5-175.3 171.0 -4.0 6.8 128.0 57 57 A L - 0 0 18 -2,-0.3 2,-0.7 -23,-0.1 3,-0.1 -0.739 38.7-134.6 -85.3 146.3 -2.1 4.8 125.4 58 58 A N > - 0 0 25 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.908 15.8-169.4-104.4 107.3 -3.4 1.2 124.9 59 59 A D H > S+ 0 0 84 -2,-0.7 4,-2.6 1,-0.2 5,-0.2 0.762 84.7 62.7 -71.6 -25.7 -0.4 -1.2 124.8 60 60 A E H > S+ 0 0 163 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.954 110.0 40.0 -63.1 -44.4 -2.6 -4.0 123.5 61 61 A W H > S+ 0 0 32 1,-0.2 4,-0.6 2,-0.2 3,-0.3 0.903 116.3 50.2 -70.6 -41.8 -3.3 -2.0 120.4 62 62 A L H >< S+ 0 0 0 -4,-2.2 3,-1.1 1,-0.2 -2,-0.2 0.932 110.7 47.1 -63.3 -47.0 0.2 -0.7 120.0 63 63 A M H 3< S+ 0 0 94 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.668 112.4 52.3 -70.7 -14.0 1.9 -4.1 120.4 64 64 A A H 3< S+ 0 0 51 -4,-0.9 -1,-0.2 -3,-0.3 -2,-0.2 0.472 90.6 108.9 -91.4 -10.3 -0.6 -5.6 117.8 65 65 A A << - 0 0 6 -3,-1.1 -57,-0.2 -4,-0.6 3,-0.1 -0.376 54.1-161.5 -76.4 150.7 0.1 -2.9 115.2 66 66 A D S S+ 0 0 83 -59,-2.9 24,-0.7 1,-0.3 2,-0.3 0.661 88.7 16.6 -88.4 -27.1 1.9 -3.3 111.9 67 67 A L E -ae 8 90A 5 -60,-1.7 -58,-2.4 22,-0.1 2,-0.5 -0.979 65.4-159.0-149.8 131.3 2.4 0.5 111.7 68 68 A I E -ae 9 91A 0 22,-2.5 24,-2.6 -2,-0.3 2,-0.7 -0.974 5.6-159.7-112.1 127.7 2.1 3.3 114.3 69 69 A V E -ae 10 92A 2 -60,-3.2 -58,-2.8 -2,-0.5 2,-0.5 -0.924 16.7-159.4-108.5 107.6 1.6 6.8 113.2 70 70 A A E -a 11 0A 2 22,-3.0 24,-0.3 -2,-0.7 -58,-0.1 -0.792 13.0-129.6-101.4 124.4 2.6 9.1 116.0 71 71 A S > - 0 0 17 -60,-2.0 3,-1.9 -2,-0.5 -59,-0.1 -0.321 27.9-116.5 -52.6 146.7 1.5 12.7 116.4 72 72 A P T 3 S+ 0 0 9 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.728 112.7 72.2 -60.0 -15.9 4.4 15.1 116.9 73 73 A G T 3 S+ 0 0 33 -62,-0.2 2,-0.5 2,-0.1 -61,-0.1 0.519 85.3 70.7 -80.3 -7.6 2.7 15.7 120.3 74 74 A I S < S- 0 0 21 -3,-1.9 2,-0.3 -63,-0.2 -63,-0.0 -0.937 87.3-120.0-110.9 132.2 3.6 12.3 121.7 75 75 A A > - 0 0 32 -2,-0.5 3,-2.1 1,-0.2 6,-0.2 -0.513 6.0-141.6 -68.7 131.1 7.3 11.7 122.6 76 76 A L T 3 S+ 0 0 55 -2,-0.3 9,-0.2 1,-0.3 -1,-0.2 0.816 104.4 63.0 -53.2 -30.2 9.0 8.8 120.9 77 77 A A T 3 S+ 0 0 82 109,-0.1 -1,-0.3 4,-0.1 -2,-0.1 0.502 71.1 124.4 -79.0 -2.5 10.6 8.1 124.2 78 78 A H S X> S- 0 0 58 -3,-2.1 4,-2.6 1,-0.1 3,-0.8 -0.381 73.8-121.0 -54.0 132.0 7.3 7.4 125.8 79 79 A P H 3> S+ 0 0 97 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.817 111.2 54.2 -48.7 -37.6 7.7 3.9 127.4 80 80 A S H 3> S+ 0 0 14 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.863 112.7 43.1 -66.9 -37.9 4.8 2.5 125.3 81 81 A L H <> S+ 0 0 0 -3,-0.8 4,-2.7 -6,-0.2 -1,-0.2 0.867 112.1 51.5 -75.8 -39.1 6.4 3.7 122.1 82 82 A S H X S+ 0 0 48 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.893 108.3 53.5 -68.6 -34.0 9.9 2.6 122.9 83 83 A A H X S+ 0 0 41 -4,-2.2 4,-1.5 -5,-0.3 -1,-0.2 0.929 110.7 46.6 -56.6 -46.3 8.5 -0.9 123.8 84 84 A A H <>S+ 0 0 0 -4,-1.5 5,-2.4 1,-0.2 -2,-0.2 0.915 111.7 50.9 -65.3 -41.9 6.9 -1.0 120.3 85 85 A A H ><5S+ 0 0 51 -4,-2.7 3,-1.8 1,-0.2 -1,-0.2 0.904 107.5 53.4 -59.7 -43.1 10.1 0.2 118.7 86 86 A D H 3<5S+ 0 0 141 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.829 104.7 56.0 -60.8 -31.8 12.1 -2.5 120.5 87 87 A A T 3<5S- 0 0 60 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.408 122.2-108.7 -80.3 1.0 9.7 -5.0 119.1 88 88 A G T < 5 + 0 0 67 -3,-1.8 2,-0.5 1,-0.3 -3,-0.2 0.663 64.7 154.3 80.3 16.4 10.5 -3.9 115.6 89 89 A I < - 0 0 23 -5,-2.4 -1,-0.3 -6,-0.2 -22,-0.1 -0.683 47.8-115.7 -81.7 126.7 7.1 -2.2 115.0 90 90 A E E -e 67 0A 96 -24,-0.7 -22,-2.5 -2,-0.5 2,-0.4 -0.389 30.9-167.3 -65.4 133.9 7.4 0.6 112.4 91 91 A I E +e 68 0A 36 -24,-0.2 2,-0.3 -2,-0.1 -22,-0.2 -0.993 17.5 153.2-127.2 126.3 6.7 4.1 113.7 92 92 A V E -e 69 0A 3 -24,-2.6 -22,-3.0 -2,-0.4 2,-0.2 -0.811 28.2-134.7-135.0 174.4 6.2 7.1 111.4 93 93 A G > - 0 0 0 72,-1.0 4,-2.1 -2,-0.3 3,-0.3 -0.741 39.2 -86.8-123.1-177.0 4.4 10.4 111.5 94 94 A D H > S+ 0 0 4 -24,-0.3 4,-2.3 -2,-0.2 5,-0.1 0.849 124.4 56.0 -56.0 -39.2 2.2 12.4 109.1 95 95 A I H > S+ 0 0 0 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.895 106.3 50.8 -62.1 -38.4 5.1 14.0 107.4 96 96 A E H > S+ 0 0 0 -3,-0.3 4,-1.8 2,-0.2 -2,-0.2 0.937 110.0 49.5 -64.1 -47.0 6.6 10.6 106.6 97 97 A L H X S+ 0 0 0 -4,-2.1 4,-0.6 1,-0.2 -2,-0.2 0.918 113.0 48.6 -55.8 -44.6 3.3 9.4 105.1 98 98 A F H >X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 3,-1.5 0.938 108.0 52.6 -62.3 -49.9 3.1 12.6 103.0 99 99 A C H 3< S+ 0 0 18 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.833 104.7 57.0 -57.7 -34.9 6.7 12.4 101.7 100 100 A R H 3< S+ 0 0 62 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.705 118.5 32.1 -69.7 -20.2 6.1 8.8 100.5 101 101 A E H << S+ 0 0 47 -3,-1.5 -2,-0.2 -4,-0.6 -1,-0.2 0.693 86.3 116.9-108.3 -26.0 3.2 10.0 98.4 102 102 A A < - 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