==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 20-JAN-11 2Y68 . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR T.TOMASIC,N.ZIDAR,R.SINK,A.KOVAC,D.PATIN,D.BLANOT,C.CONTRERA . 436 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18838.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 306 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 65 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 5.5 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 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 24.1 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 1 2 1 0 4 0 2 0 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 5 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 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 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 88 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 147.2 2.1 4.2 68.1 2 2 A D + 0 0 122 1,-0.1 25,-0.0 2,-0.1 0, 0.0 -0.986 360.0 179.4-127.2 120.0 -0.1 1.1 67.9 3 3 A Y > + 0 0 17 -2,-0.5 3,-2.2 24,-0.1 -1,-0.1 0.393 34.8 134.0 -99.0 -0.5 -0.2 -0.8 64.6 4 4 A Q T 3 S+ 0 0 148 1,-0.3 25,-0.1 25,-0.1 3,-0.1 -0.255 76.4 10.0 -59.0 133.6 -2.6 -3.4 65.7 5 5 A G T 3 S+ 0 0 76 23,-0.3 -1,-0.3 1,-0.3 2,-0.2 0.325 98.1 132.8 85.6 -7.0 -5.3 -4.1 63.1 6 6 A K < - 0 0 106 -3,-2.2 2,-0.8 1,-0.1 -1,-0.3 -0.454 61.2-126.3 -82.5 148.9 -3.6 -2.0 60.5 7 7 A N - 0 0 51 -2,-0.2 59,-2.8 57,-0.1 60,-1.7 -0.852 38.0-172.1 -89.2 107.8 -3.0 -2.9 56.8 8 8 A V E -a 67 0A 1 -2,-0.8 24,-2.3 22,-0.3 2,-0.4 -0.904 12.9-168.0-112.5 133.2 0.7 -2.4 56.5 9 9 A V E -ab 68 32A 0 58,-2.4 60,-3.1 -2,-0.4 2,-0.5 -0.981 6.0-158.5-122.4 126.9 2.6 -2.6 53.2 10 10 A I E -ab 69 33A 1 22,-3.0 24,-2.7 -2,-0.4 2,-0.6 -0.924 6.1-156.7-106.1 127.0 6.5 -2.6 53.2 11 11 A I E +ab 70 34A 3 58,-2.8 60,-2.1 -2,-0.5 24,-0.2 -0.939 63.7 24.0-107.8 116.7 8.1 -1.6 50.0 12 12 A G - 0 0 7 22,-3.4 23,-0.1 -2,-0.6 -1,-0.1 0.425 63.9-152.1 100.7 122.9 11.6 -2.9 49.5 13 13 A L > + 0 0 3 4,-0.1 4,-2.1 3,-0.1 29,-0.2 0.525 44.0 107.5 -97.6-119.0 13.1 -6.0 51.1 14 14 A G H > S- 0 0 12 27,-2.7 4,-2.9 2,-0.2 5,-0.2 -0.133 97.0 -48.3 57.1-170.0 16.8 -6.7 51.9 15 15 A L H > S+ 0 0 99 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.901 143.4 47.4 -65.4 -39.7 18.0 -6.7 55.4 16 16 A T H > S+ 0 0 35 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.942 112.7 48.1 -69.5 -43.7 16.3 -3.4 56.3 17 17 A G H X S+ 0 0 5 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.917 111.1 52.3 -59.2 -42.6 13.0 -4.5 54.7 18 18 A L H X S+ 0 0 20 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.848 105.1 54.9 -63.0 -34.4 13.3 -7.8 56.6 19 19 A S H X S+ 0 0 7 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.873 108.2 49.6 -68.6 -33.1 13.8 -5.8 59.9 20 20 A C H X S+ 0 0 5 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.903 110.0 50.1 -67.2 -42.0 10.6 -4.0 59.2 21 21 A V H X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.954 113.0 46.5 -60.8 -49.5 8.7 -7.3 58.5 22 22 A D H X S+ 0 0 88 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.875 107.8 57.5 -60.2 -39.3 10.1 -8.7 61.8 23 23 A F H X S+ 0 0 11 -4,-2.1 4,-0.5 2,-0.2 -1,-0.2 0.924 111.9 41.0 -56.8 -46.1 9.1 -5.5 63.7 24 24 A F H ><>S+ 0 0 0 -4,-2.0 5,-2.3 1,-0.2 3,-1.2 0.934 112.9 52.4 -74.0 -40.5 5.5 -5.8 62.6 25 25 A L H ><5S+ 0 0 56 -4,-2.6 3,-2.0 1,-0.3 -1,-0.2 0.902 105.6 55.5 -60.3 -40.5 5.2 -9.6 63.1 26 26 A A H 3<5S+ 0 0 82 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.699 107.6 51.3 -66.0 -17.8 6.6 -9.2 66.7 27 27 A R T <<5S- 0 0 100 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.157 125.5-101.1-105.0 14.4 3.8 -6.8 67.3 28 28 A G T < 5S+ 0 0 64 -3,-2.0 2,-0.4 1,-0.2 -23,-0.3 0.787 85.3 122.1 72.2 31.2 1.1 -9.1 66.1 29 29 A V < - 0 0 6 -5,-2.3 -2,-0.2 -25,-0.1 -1,-0.2 -0.986 51.0-152.0-124.6 124.3 0.7 -7.4 62.7 30 30 A T - 0 0 91 -2,-0.4 -22,-0.3 -24,-0.1 2,-0.1 -0.835 20.8-165.1 -94.5 110.7 1.2 -9.3 59.4 31 31 A P - 0 0 0 0, 0.0 20,-0.4 0, 0.0 2,-0.3 -0.351 15.5-126.0 -83.9 171.1 2.5 -6.9 56.8 32 32 A R E -b 9 0A 46 -24,-2.3 -22,-3.0 18,-0.1 2,-0.4 -0.887 23.1-145.2-111.2 151.1 2.6 -7.4 53.0 33 33 A V E +bc 10 52A 1 18,-2.5 20,-1.9 -2,-0.3 2,-0.3 -0.942 18.3 175.8-119.1 135.9 5.8 -6.9 51.1 34 34 A M E +bc 11 53A 0 -24,-2.7 -22,-3.4 -2,-0.4 2,-0.3 -0.971 0.9 177.1-131.2 157.8 6.4 -5.5 47.6 35 35 A D E -Dc 56 54A 4 18,-1.7 20,-1.1 21,-0.5 21,-1.0 -0.968 32.8-136.2-157.4 135.5 9.7 -4.8 45.8 36 36 A T S S+ 0 0 67 -2,-0.3 2,-0.3 19,-0.2 21,-0.1 0.683 86.2 87.5 -71.4 -16.0 10.2 -3.6 42.2 37 37 A R S S- 0 0 85 1,-0.1 18,-1.4 19,-0.1 19,-0.2 -0.605 80.2-134.5 -80.7 142.2 13.1 -6.2 41.9 38 38 A M S S+ 0 0 131 1,-0.3 -1,-0.1 -2,-0.3 18,-0.1 0.933 99.5 13.2 -66.0 -45.0 12.0 -9.7 40.7 39 39 A T S S- 0 0 114 15,-0.1 -1,-0.3 16,-0.1 3,-0.1 -0.772 88.8-166.7-129.1 85.2 14.1 -11.5 43.3 40 40 A P > - 0 0 6 0, 0.0 3,-1.8 0, 0.0 4,-0.2 -0.354 36.2 -80.9 -71.5 157.0 15.1 -8.9 45.8 41 41 A P T 3 S+ 0 0 72 0, 0.0 -27,-2.7 0, 0.0 -4,-0.1 -0.282 117.7 22.2 -49.4 132.6 17.8 -9.6 48.5 42 42 A G T >> S+ 0 0 24 -29,-0.2 3,-1.5 -3,-0.1 4,-0.6 0.404 79.6 127.4 93.2 -1.9 16.4 -11.5 51.4 43 43 A L G X4 S+ 0 0 34 -3,-1.8 3,-1.3 1,-0.3 -1,-0.0 0.889 73.1 53.2 -57.9 -40.1 13.4 -12.9 49.5 44 44 A D G 34 S+ 0 0 152 1,-0.3 -1,-0.3 -4,-0.2 -5,-0.0 0.683 106.1 54.4 -70.8 -15.3 14.4 -16.4 50.7 45 45 A K G <4 S+ 0 0 156 -3,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.495 81.9 107.6 -93.8 -4.6 14.4 -15.3 54.3 46 46 A L S << S- 0 0 10 -3,-1.3 6,-0.0 -4,-0.6 -28,-0.0 -0.582 80.0-111.7 -77.0 127.9 10.9 -13.9 54.2 47 47 A P > - 0 0 49 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 -0.298 18.9-124.1 -61.3 143.3 8.5 -16.1 56.2 48 48 A E T 3 S+ 0 0 187 1,-0.3 -2,-0.1 -3,-0.0 -3,-0.0 0.788 107.9 66.5 -58.8 -27.6 5.9 -17.9 54.0 49 49 A A T 3 S+ 0 0 86 2,-0.1 2,-0.7 1,-0.0 -1,-0.3 0.708 85.3 86.3 -66.1 -17.9 3.1 -16.4 56.0 50 50 A V S < S- 0 0 0 -3,-2.1 -18,-0.1 -18,-0.0 2,-0.1 -0.767 79.3-136.7 -91.5 116.6 4.0 -13.0 54.6 51 51 A E - 0 0 111 -2,-0.7 -18,-2.5 -20,-0.4 2,-0.3 -0.440 27.7-173.4 -68.1 142.4 2.4 -12.2 51.3 52 52 A R E -c 33 0A 83 -20,-0.2 2,-0.4 -2,-0.1 -18,-0.2 -0.979 22.0-164.1-141.6 154.9 4.7 -10.7 48.8 53 53 A H E -c 34 0A 50 -20,-1.9 -18,-1.7 -2,-0.3 2,-0.3 -0.991 21.2-178.1-136.6 119.4 4.6 -9.1 45.3 54 54 A T E +c 35 0A 40 -2,-0.4 -16,-0.2 -20,-0.2 -18,-0.2 -0.821 52.2 43.4-126.2 164.2 7.9 -8.7 43.4 55 55 A G S S+ 0 0 26 -18,-1.4 2,-0.3 -20,-1.1 -19,-0.2 0.329 117.7 14.8 86.8 -4.8 9.0 -7.2 40.0 56 56 A S B S-D 35 0A 56 -21,-1.0 -21,-0.5 -19,-0.2 2,-0.3 -0.948 90.2 -85.0-174.1 170.9 6.8 -4.1 40.3 57 57 A L - 0 0 21 -2,-0.3 2,-0.7 -23,-0.1 3,-0.1 -0.683 35.8-135.0 -86.7 150.7 4.7 -2.2 42.8 58 58 A N > - 0 0 22 -2,-0.3 4,-2.3 1,-0.1 5,-0.2 -0.911 14.8-169.6-108.5 105.8 1.2 -3.4 43.4 59 59 A D H > S+ 0 0 86 -2,-0.7 4,-2.5 1,-0.2 5,-0.2 0.788 85.8 62.2 -70.0 -25.4 -1.2 -0.4 43.4 60 60 A E H > S+ 0 0 159 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.946 110.4 39.9 -62.9 -44.7 -4.0 -2.6 44.7 61 61 A W H > S+ 0 0 32 1,-0.2 4,-0.6 2,-0.2 3,-0.5 0.920 116.2 50.3 -67.1 -45.4 -2.0 -3.3 47.8 62 62 A L H >< S+ 0 0 0 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.912 110.4 47.4 -63.2 -41.7 -0.7 0.3 48.1 63 63 A M H 3< S+ 0 0 90 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.669 111.4 53.3 -79.9 -7.9 -4.0 2.0 47.8 64 64 A A H 3< S+ 0 0 52 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.496 89.3 109.3 -94.5 -10.2 -5.6 -0.4 50.3 65 65 A A << - 0 0 6 -3,-1.1 -57,-0.2 -4,-0.6 3,-0.1 -0.379 53.2-162.4 -75.6 147.8 -2.9 0.2 53.0 66 66 A D S S+ 0 0 82 -59,-2.8 24,-0.7 1,-0.3 2,-0.3 0.639 88.8 19.2 -85.8 -25.3 -3.3 2.1 56.3 67 67 A L E -ae 8 90A 5 -60,-1.7 -58,-2.4 22,-0.1 2,-0.5 -0.978 66.0-159.6-150.6 129.8 0.5 2.5 56.5 68 68 A I E -ae 9 91A 0 22,-2.4 24,-2.7 -2,-0.3 2,-0.7 -0.962 5.6-159.4-111.3 127.5 3.2 2.3 53.9 69 69 A V E -ae 10 92A 3 -60,-3.1 -58,-2.8 -2,-0.5 2,-0.5 -0.934 17.1-158.8-110.8 105.2 6.8 1.7 55.0 70 70 A A E -a 11 0A 2 22,-3.2 24,-0.3 -2,-0.7 -58,-0.1 -0.741 11.8-131.4 -95.9 127.4 9.1 2.8 52.2 71 71 A S > - 0 0 17 -60,-2.1 3,-1.8 -2,-0.5 -59,-0.1 -0.368 26.2-117.9 -60.2 147.9 12.7 1.6 51.8 72 72 A P T 3 S+ 0 0 7 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.729 113.1 70.2 -57.9 -16.9 15.1 4.4 51.3 73 73 A G T 3 S+ 0 0 32 -62,-0.1 2,-0.5 2,-0.1 -61,-0.1 0.496 86.3 72.1 -82.9 -2.4 15.7 2.6 47.9 74 74 A I S < S- 0 0 19 -3,-1.8 2,-0.2 -63,-0.2 -63,-0.0 -0.948 86.6-121.4-113.8 128.4 12.3 3.6 46.5 75 75 A A > - 0 0 29 -2,-0.5 3,-2.0 1,-0.2 6,-0.2 -0.432 5.1-142.7 -66.4 132.0 11.7 7.2 45.5 76 76 A L T 3 S+ 0 0 52 1,-0.3 9,-0.2 -2,-0.2 -1,-0.2 0.797 104.2 64.0 -57.0 -29.3 8.8 9.0 47.2 77 77 A A T 3 S+ 0 0 80 109,-0.1 -1,-0.3 4,-0.1 -2,-0.1 0.500 70.8 122.6 -73.0 -6.2 8.3 10.5 43.8 78 78 A H S X> S- 0 0 57 -3,-2.0 4,-2.5 1,-0.2 3,-0.6 -0.381 74.7-121.7 -55.1 134.3 7.5 7.2 42.3 79 79 A P H 3> S+ 0 0 97 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.824 110.8 53.9 -52.0 -36.6 4.0 7.6 40.8 80 80 A S H 3> S+ 0 0 14 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.882 112.7 43.3 -68.5 -39.0 2.5 4.8 42.9 81 81 A L H <> S+ 0 0 0 -3,-0.6 4,-2.5 -6,-0.2 -1,-0.2 0.855 112.4 51.6 -72.3 -37.7 3.8 6.3 46.1 82 82 A S H X S+ 0 0 43 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.901 108.5 52.9 -66.4 -38.1 2.8 9.9 45.2 83 83 A A H X S+ 0 0 44 -4,-2.3 4,-1.5 -5,-0.3 -2,-0.2 0.925 110.6 47.0 -60.0 -42.6 -0.7 8.6 44.4 84 84 A A H <>S+ 0 0 0 -4,-1.6 5,-2.3 1,-0.2 -2,-0.2 0.926 112.5 49.4 -67.7 -42.0 -0.9 7.0 47.8 85 85 A A H ><5S+ 0 0 51 -4,-2.5 3,-2.0 1,-0.2 -2,-0.2 0.917 107.9 54.3 -59.9 -42.2 0.4 10.2 49.4 86 86 A D H 3<5S+ 0 0 145 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.815 105.0 54.9 -62.0 -32.8 -2.2 12.2 47.5 87 87 A A T 3<5S- 0 0 61 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.412 121.1-110.5 -77.3 -1.5 -4.8 9.9 49.0 88 88 A G T < 5 + 0 0 67 -3,-2.0 2,-0.5 1,-0.3 -3,-0.2 0.686 63.1 154.7 80.2 16.6 -3.6 10.7 52.5 89 89 A I < - 0 0 23 -5,-2.3 -1,-0.3 -6,-0.2 -22,-0.1 -0.708 49.4-113.4 -79.0 129.1 -2.1 7.3 53.2 90 90 A E E -e 67 0A 95 -24,-0.7 -22,-2.4 -2,-0.5 2,-0.4 -0.385 32.4-166.1 -69.3 132.7 0.6 7.6 55.8 91 91 A I E +e 68 0A 37 -24,-0.2 2,-0.3 -2,-0.1 -22,-0.2 -0.993 18.2 153.3-123.3 126.5 4.2 6.8 54.5 92 92 A V E -e 69 0A 2 -24,-2.7 -22,-3.2 -2,-0.4 2,-0.2 -0.827 27.4-135.8-135.9 175.5 7.1 6.3 56.8 93 93 A G > - 0 0 0 72,-0.9 4,-2.1 -2,-0.3 5,-0.2 -0.722 39.5 -85.3-126.3-176.3 10.4 4.4 56.8 94 94 A D H > S+ 0 0 4 -24,-0.3 4,-2.5 -2,-0.2 5,-0.1 0.879 124.5 54.7 -57.1 -38.5 12.3 2.2 59.1 95 95 A I H > S+ 0 0 0 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.905 107.0 51.5 -64.8 -39.9 14.0 5.1 60.9 96 96 A E H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.945 109.9 48.7 -61.3 -46.7 10.6 6.6 61.7 97 97 A L H X S+ 0 0 0 -4,-2.1 4,-0.6 1,-0.2 -2,-0.2 0.916 113.7 48.4 -57.6 -43.9 9.3 3.3 63.1 98 98 A F H >X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 3,-1.5 0.937 108.4 52.3 -60.4 -49.5 12.5 3.2 65.2 99 99 A C H 3< S+ 0 0 19 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.831 104.5 57.1 -59.6 -34.7 12.2 6.8 66.5 100 100 A R H 3< S+ 0 0 64 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.705 119.4 30.8 -70.1 -20.3 8.7 6.1 67.7 101 101 A E H << S+ 0 0 49 -3,-1.5 -2,-0.2 -4,-0.6 -1,-0.2 0.680 86.0 117.5-107.1 -25.8 9.9 3.3 69.9 102 102 A A < - 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