==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 01-FEB-07 2JFH . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMOYL-ALANINE-D-GLUTAMATE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.KOTNIK,J.HUMLJAN,C.CONTRERAS-MARTEL,M.OBLAK,K.KRISTAN, . 431 4 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18320.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 299 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 63 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 4.4 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 28 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 24.6 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 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 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 . 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 1 1 0 0 1 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 A 0 0 81 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.4 2.6 -3.8 -1.5 2 2 A D - 0 0 118 2,-0.1 25,-0.0 1,-0.1 0, 0.0 -0.996 360.0-176.7-133.6 121.8 0.3 -0.7 -1.2 3 3 A Y > + 0 0 14 -2,-0.4 3,-2.2 24,-0.1 -1,-0.1 0.425 33.5 136.8-106.0 1.6 -0.0 1.1 2.2 4 4 A Q T 3 S+ 0 0 133 1,-0.3 25,-0.1 25,-0.1 3,-0.1 -0.173 74.9 11.8 -58.1 135.9 -2.6 3.7 1.3 5 5 A G T 3 S+ 0 0 78 23,-0.3 2,-0.3 1,-0.3 -1,-0.3 0.501 96.2 132.6 75.9 5.0 -5.3 4.1 3.9 6 6 A K < - 0 0 103 -3,-2.2 2,-0.9 60,-0.0 -1,-0.3 -0.664 60.7-129.6 -89.2 139.7 -3.5 2.1 6.5 7 7 A N - 0 0 56 -2,-0.3 59,-2.7 57,-0.1 60,-1.5 -0.834 37.8-167.4 -82.7 105.9 -3.0 3.2 10.1 8 8 A V E -a 67 0A 1 -2,-0.9 24,-2.5 22,-0.3 2,-0.4 -0.842 13.0-169.0-105.8 136.1 0.8 2.6 10.4 9 9 A V E -ab 68 32A 0 58,-2.2 60,-3.2 -2,-0.4 2,-0.5 -0.992 4.0-161.4-125.6 127.8 2.8 2.7 13.6 10 10 A I E -ab 69 33A 2 22,-2.5 24,-2.9 -2,-0.4 2,-0.6 -0.905 5.1-155.9-108.1 129.7 6.6 2.7 13.8 11 11 A I E +ab 70 34A 5 58,-2.5 60,-1.9 -2,-0.5 24,-0.2 -0.947 65.3 27.8-105.1 122.1 8.3 1.7 17.0 12 12 A G - 0 0 6 22,-3.5 23,-0.1 -2,-0.6 22,-0.1 0.387 62.7-149.1 100.8 126.5 11.8 3.2 17.3 13 13 A L > + 0 0 9 4,-0.1 4,-2.0 20,-0.1 3,-0.3 0.319 46.9 100.4 -95.4-131.2 13.3 6.4 15.9 14 14 A G H > S- 0 0 12 27,-2.3 4,-3.1 2,-0.2 5,-0.2 -0.124 100.5 -47.1 67.2-176.0 16.8 7.2 14.9 15 15 A L H > S+ 0 0 100 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.840 143.9 49.1 -55.4 -36.4 18.0 7.1 11.3 16 16 A T H > S+ 0 0 41 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.933 112.0 46.2 -71.1 -51.4 16.2 3.7 10.7 17 17 A G H X S+ 0 0 4 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.911 116.5 47.8 -53.4 -45.5 12.9 4.9 12.3 18 18 A L H X S+ 0 0 30 -4,-3.1 4,-2.9 2,-0.2 -2,-0.2 0.864 107.2 53.8 -65.5 -39.6 13.3 8.1 10.2 19 19 A S H X S+ 0 0 7 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.904 110.7 48.6 -61.4 -39.7 14.0 6.1 7.0 20 20 A C H X S+ 0 0 3 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.933 111.2 49.8 -61.5 -44.5 10.7 4.2 7.8 21 21 A V H X S+ 0 0 4 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.920 111.5 47.3 -60.7 -48.5 8.9 7.5 8.3 22 22 A D H X S+ 0 0 108 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.891 108.6 58.0 -56.6 -39.7 10.2 9.0 5.0 23 23 A F H < S+ 0 0 9 -4,-2.0 4,-0.5 -5,-0.2 -2,-0.2 0.878 112.1 39.3 -58.5 -43.6 9.2 5.7 3.3 24 24 A F H ><>S+ 0 0 0 -4,-1.9 5,-1.9 2,-0.2 3,-0.6 0.891 113.4 52.9 -80.1 -41.6 5.6 6.1 4.3 25 25 A L H ><5S+ 0 0 60 -4,-2.5 3,-2.8 1,-0.2 -2,-0.2 0.945 106.2 53.6 -55.6 -52.8 5.4 9.8 3.8 26 26 A A T 3<5S+ 0 0 77 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.666 108.0 53.6 -55.0 -22.3 6.7 9.5 0.2 27 27 A R T < 5S- 0 0 99 -3,-0.6 -1,-0.3 -4,-0.5 -2,-0.2 0.259 126.3-101.5 -93.3 6.5 4.0 6.9 -0.4 28 28 A G T < 5S+ 0 0 60 -3,-2.8 2,-0.4 1,-0.2 -23,-0.3 0.896 84.6 122.0 74.7 38.0 1.2 9.3 0.8 29 29 A V < - 0 0 9 -5,-1.9 -1,-0.2 -8,-0.1 -2,-0.2 -0.978 49.8-153.6-135.4 122.8 0.9 7.7 4.3 30 30 A T - 0 0 91 -2,-0.4 -22,-0.3 -24,-0.1 2,-0.2 -0.838 21.3-166.3 -94.7 110.1 1.4 9.6 7.5 31 31 A P - 0 0 1 0, 0.0 2,-0.3 0, 0.0 -22,-0.2 -0.512 17.2-124.8 -88.7 166.5 2.5 7.1 10.2 32 32 A R E -b 9 0A 56 -24,-2.5 -22,-2.5 -2,-0.2 2,-0.4 -0.787 25.7-148.8-101.6 154.4 2.6 7.5 14.0 33 33 A V E +bc 10 52A 2 18,-2.0 20,-2.7 -2,-0.3 2,-0.3 -0.978 15.5 179.4-129.2 135.1 5.9 6.9 15.9 34 34 A M E -bc 11 53A 0 -24,-2.9 -22,-3.5 -2,-0.4 2,-0.3 -0.969 2.9-178.4-133.5 151.9 6.7 5.7 19.4 35 35 A D E - c 0 54A 3 18,-1.9 21,-1.3 21,-0.5 20,-0.7 -0.987 30.6-137.4-145.4 141.3 9.9 5.0 21.2 36 36 A T S S+ 0 0 71 -2,-0.3 2,-0.2 19,-0.3 21,-0.1 0.705 87.8 83.5 -73.8 -19.1 10.4 3.6 24.8 37 37 A R S S- 0 0 87 1,-0.1 18,-1.7 18,-0.1 19,-0.3 -0.581 80.9-133.5 -83.1 144.5 13.1 6.3 25.2 38 38 A M S S+ 0 0 133 1,-0.3 -1,-0.1 16,-0.3 18,-0.1 0.921 97.8 16.6 -69.3 -48.0 12.1 9.9 26.2 39 39 A T S S- 0 0 116 15,-0.1 -1,-0.3 16,-0.0 3,-0.1 -0.640 85.1-173.9-125.6 74.6 14.2 11.9 23.7 40 40 A P > - 0 0 4 0, 0.0 3,-1.4 0, 0.0 -5,-0.0 -0.250 36.2 -86.5 -70.9 157.1 15.2 9.3 21.1 41 41 A P T 3 S+ 0 0 60 0, 0.0 -27,-2.3 0, 0.0 -28,-0.0 -0.222 113.0 26.2 -55.2 148.6 17.7 10.3 18.3 42 42 A G T >> S+ 0 0 17 -29,-0.2 3,-2.2 -3,-0.1 4,-1.2 0.259 79.1 121.3 80.6 -15.4 16.2 11.9 15.2 43 43 A L G X4 S+ 0 0 41 -3,-1.4 3,-0.7 1,-0.3 -1,-0.1 0.881 74.9 57.3 -42.8 -46.1 13.1 13.3 17.2 44 44 A D G 34 S+ 0 0 140 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.698 103.8 49.9 -56.2 -30.3 14.4 16.7 15.9 45 45 A K G <4 S+ 0 0 151 -3,-2.2 -1,-0.2 2,-0.1 -2,-0.2 0.696 83.1 114.4 -85.3 -18.2 14.1 15.7 12.3 46 46 A L S << S- 0 0 10 -4,-1.2 2,-0.4 -3,-0.7 6,-0.0 -0.321 77.1-113.9 -60.7 121.7 10.6 14.4 12.6 47 47 A P > - 0 0 60 0, 0.0 3,-3.8 0, 0.0 -1,-0.1 -0.384 22.1-125.8 -59.2 111.7 8.2 16.4 10.6 48 48 A E T 3 S+ 0 0 189 -2,-0.4 -2,-0.1 1,-0.3 -3,-0.0 0.717 106.5 72.8 -30.0 -32.7 5.8 18.1 13.1 49 49 A A T 3 S+ 0 0 81 2,-0.1 2,-0.6 1,-0.0 -1,-0.3 0.663 81.7 80.4 -61.6 -17.4 3.0 16.6 11.0 50 50 A V S < S- 0 0 1 -3,-3.8 -18,-0.1 -18,-0.0 2,-0.1 -0.828 81.6-134.2 -93.4 119.9 3.8 13.1 12.4 51 51 A E - 0 0 102 -2,-0.6 -18,-2.0 -20,-0.2 2,-0.3 -0.458 26.1-164.0 -70.7 142.9 2.4 12.5 15.9 52 52 A R E -c 33 0A 84 -20,-0.2 2,-0.4 -2,-0.1 -18,-0.2 -0.953 16.5-160.6-131.4 150.2 4.9 10.8 18.3 53 53 A H E -c 34 0A 47 -20,-2.7 -18,-1.9 -2,-0.3 2,-0.3 -0.990 21.9-178.6-130.7 118.8 4.7 9.1 21.6 54 54 A T E +c 35 0A 44 -2,-0.4 -16,-0.3 -20,-0.2 -18,-0.2 -0.810 50.5 36.7-123.4 165.1 7.9 8.8 23.7 55 55 A G S S+ 0 0 29 -18,-1.7 2,-0.3 -20,-0.7 -19,-0.3 0.408 117.8 16.7 82.2 -2.2 9.1 7.4 26.9 56 56 A S S S- 0 0 58 -21,-1.3 -21,-0.5 -19,-0.3 2,-0.3 -0.939 90.5 -81.9-177.7 167.0 6.9 4.2 26.7 57 57 A L - 0 0 18 -2,-0.3 2,-0.8 -23,-0.1 -3,-0.1 -0.725 36.4-136.5 -82.6 139.1 4.9 2.2 24.3 58 58 A N > - 0 0 22 -2,-0.3 4,-2.3 1,-0.2 3,-0.2 -0.855 16.4-172.6-102.3 100.7 1.4 3.4 23.6 59 59 A D H > S+ 0 0 82 -2,-0.8 4,-2.7 1,-0.2 5,-0.2 0.799 85.5 59.8 -61.2 -34.3 -1.0 0.4 23.6 60 60 A E H > S+ 0 0 154 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.937 110.3 42.7 -58.3 -44.1 -3.9 2.5 22.3 61 61 A W H > S+ 0 0 27 -3,-0.2 4,-0.7 2,-0.2 3,-0.4 0.924 116.1 47.8 -66.3 -46.7 -1.9 3.3 19.2 62 62 A L H >< S+ 0 0 0 -4,-2.3 3,-1.4 1,-0.2 -2,-0.2 0.961 111.5 47.5 -61.1 -53.4 -0.6 -0.3 18.7 63 63 A M H 3< S+ 0 0 90 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.640 112.4 51.2 -67.2 -16.5 -4.0 -2.0 19.1 64 64 A A H 3< S+ 0 0 57 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.553 92.3 110.4 -93.0 -7.1 -5.6 0.5 16.7 65 65 A A << - 0 0 6 -3,-1.4 -57,-0.2 -4,-0.7 3,-0.1 -0.285 52.9-164.1 -71.5 146.3 -2.8 -0.2 14.1 66 66 A D S S+ 0 0 86 -59,-2.7 24,-0.6 1,-0.3 2,-0.3 0.584 88.2 18.0 -91.5 -22.2 -3.2 -2.0 10.7 67 67 A L E -ad 8 90A 5 -60,-1.5 -58,-2.2 22,-0.1 2,-0.5 -0.967 65.3-160.8-152.0 131.4 0.6 -2.4 10.5 68 68 A I E -ad 9 91A 0 22,-2.5 24,-2.6 -2,-0.3 2,-0.7 -0.963 6.5-160.1-114.9 128.0 3.3 -2.1 13.1 69 69 A V E -ad 10 92A 2 -60,-3.2 -58,-2.5 -2,-0.5 2,-0.5 -0.938 17.7-160.1-111.4 106.8 6.8 -1.5 11.9 70 70 A A E -a 11 0A 2 22,-2.9 24,-0.3 -2,-0.7 -58,-0.1 -0.794 13.5-129.4 -98.4 121.8 9.1 -2.6 14.7 71 71 A S > - 0 0 26 -60,-1.9 3,-1.9 -2,-0.5 -59,-0.0 -0.342 27.2-116.7 -55.8 146.5 12.7 -1.6 15.0 72 72 A P T 3 S+ 0 0 22 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.717 112.8 72.4 -55.2 -23.3 15.1 -4.5 15.6 73 73 A G T 3 S+ 0 0 19 -62,-0.1 2,-0.4 2,-0.1 -61,-0.1 0.528 86.6 72.0 -72.1 -12.5 15.8 -2.8 18.9 74 74 A I S < S- 0 0 18 -3,-1.9 2,-0.3 -63,-0.2 -63,-0.0 -0.911 85.8-120.4-105.7 138.5 12.3 -3.8 20.3 75 75 A A > - 0 0 26 -2,-0.4 3,-2.1 1,-0.2 6,-0.2 -0.544 2.2-144.2 -75.4 130.9 11.6 -7.4 21.3 76 76 A L T 3 S+ 0 0 58 -2,-0.3 9,-0.2 1,-0.3 -1,-0.2 0.835 105.6 64.2 -53.2 -31.4 8.7 -9.2 19.5 77 77 A A T 3 S+ 0 0 78 109,-0.2 -1,-0.3 4,-0.1 5,-0.1 0.488 71.9 121.4 -70.0 -9.5 8.3 -10.7 23.0 78 78 A H S X> S- 0 0 63 -3,-2.1 4,-2.9 1,-0.1 3,-0.9 -0.406 73.1-124.8 -59.3 129.4 7.5 -7.3 24.5 79 79 A P H 3> S+ 0 0 92 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.830 109.8 52.4 -47.5 -41.1 4.0 -7.7 26.1 80 80 A S H 3> S+ 0 0 15 1,-0.2 4,-1.2 2,-0.2 -2,-0.1 0.872 114.9 42.0 -63.0 -42.4 2.5 -4.8 24.1 81 81 A L H <> S+ 0 0 0 -3,-0.9 4,-2.3 -6,-0.2 -1,-0.2 0.839 111.9 53.1 -74.6 -35.0 3.8 -6.3 20.9 82 82 A S H X S+ 0 0 47 -4,-2.9 4,-2.8 2,-0.2 5,-0.2 0.948 107.2 54.3 -63.8 -46.3 2.7 -9.9 21.8 83 83 A A H X S+ 0 0 41 -4,-2.6 4,-1.5 -5,-0.2 -2,-0.2 0.886 108.9 48.6 -47.9 -43.0 -0.8 -8.5 22.5 84 84 A A H <>S+ 0 0 0 -4,-1.2 5,-2.4 2,-0.2 4,-0.4 0.949 111.0 47.9 -71.5 -46.3 -0.9 -7.0 19.0 85 85 A A H ><5S+ 0 0 52 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.922 109.9 54.1 -57.5 -40.8 0.3 -10.2 17.2 86 86 A D H 3<5S+ 0 0 138 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.871 105.7 53.7 -62.1 -32.5 -2.3 -12.2 19.3 87 87 A A T 3<5S- 0 0 60 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.507 122.7-112.0 -78.0 -5.6 -4.9 -9.7 17.9 88 88 A G T < 5 + 0 0 66 -3,-1.7 2,-0.4 -4,-0.4 -3,-0.2 0.655 62.8 155.6 83.9 16.2 -3.7 -10.6 14.4 89 89 A I < - 0 0 24 -5,-2.4 -1,-0.3 -6,-0.1 2,-0.1 -0.675 48.4-113.4 -79.5 126.4 -2.1 -7.2 13.8 90 90 A E E -d 67 0A 93 -24,-0.6 -22,-2.5 -2,-0.4 2,-0.4 -0.402 32.4-168.1 -65.6 131.1 0.6 -7.4 11.2 91 91 A I E +d 68 0A 36 -24,-0.2 2,-0.3 -2,-0.1 -22,-0.2 -0.992 17.5 153.7-125.4 122.5 4.2 -6.7 12.5 92 92 A V E -d 69 0A 3 -24,-2.6 -22,-2.9 -2,-0.4 2,-0.2 -0.842 28.6-133.7-134.6 174.6 7.1 -6.2 10.1 93 93 A G > - 0 0 0 72,-0.9 4,-2.1 -2,-0.3 3,-0.3 -0.743 38.6 -88.4-122.2 177.8 10.5 -4.4 10.2 94 94 A D H > S+ 0 0 3 -24,-0.3 4,-2.5 -2,-0.2 5,-0.1 0.859 124.2 55.9 -49.0 -41.3 12.3 -2.1 7.8 95 95 A I H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.895 106.3 51.3 -68.6 -37.8 14.1 -5.0 6.0 96 96 A E H > S+ 0 0 0 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.924 110.0 48.9 -60.8 -45.0 10.7 -6.5 5.3 97 97 A L H X S+ 0 0 0 -4,-2.1 4,-0.7 1,-0.2 -2,-0.2 0.900 112.6 49.0 -61.2 -42.6 9.5 -3.2 3.8 98 98 A F H >X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 3,-1.4 0.939 108.1 52.4 -59.8 -52.7 12.7 -3.0 1.7 99 99 A C H 3< S+ 0 0 18 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.844 104.8 57.0 -55.6 -37.9 12.4 -6.6 0.4 100 100 A R H 3< S+ 0 0 64 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.719 119.0 31.8 -65.2 -24.7 8.8 -6.0 -0.8 101 101 A E H << S+ 0 0 43 -3,-1.4 -2,-0.2 -4,-0.7 -1,-0.2 0.616 87.0 117.8-104.0 -24.0 10.0 -3.1 -2.9 102 102 A A < - 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