==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 09-MAR-99 4UAG . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.BERTRAND,G.AUGER,L.MARTIN,E.FANCHON,D.BLANOT,D.LE BELLER, . 429 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18012.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 304 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 14.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 22 5.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 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 . 31 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 101 23.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.2 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 2 0 3 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 . 1 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 2 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 0 2 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 76 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 173.5 63.1 -3.4 34.8 2 2 A D + 0 0 127 1,-0.1 25,-0.0 2,-0.1 0, 0.0 -0.963 360.0 175.4-117.2 119.1 65.7 -0.7 34.7 3 3 A Y > + 0 0 5 -2,-0.5 3,-2.3 24,-0.1 -1,-0.1 0.288 27.3 143.8-105.1 6.3 66.1 1.1 31.3 4 4 A Q T 3 S+ 0 0 132 1,-0.3 25,-0.1 25,-0.1 24,-0.1 -0.228 76.7 0.9 -54.7 125.2 68.6 3.7 32.4 5 5 A G T 3 S+ 0 0 71 23,-0.4 -1,-0.3 1,-0.2 2,-0.2 0.487 96.8 137.3 76.6 5.2 71.1 4.4 29.7 6 6 A K < - 0 0 58 -3,-2.3 2,-1.0 1,-0.1 -1,-0.2 -0.534 61.3-119.1 -87.8 145.9 69.6 2.1 27.1 7 7 A N - 0 0 50 -2,-0.2 59,-2.8 57,-0.1 60,-1.9 -0.829 41.2-170.3 -79.7 101.6 69.1 2.9 23.5 8 8 A V E -a 67 0A 1 -2,-1.0 24,-2.3 22,-0.3 2,-0.4 -0.880 11.3-173.4-107.5 126.5 65.3 2.6 23.2 9 9 A V E -ab 68 32A 0 58,-2.5 60,-3.1 -2,-0.5 2,-0.4 -0.983 6.5-160.2-121.2 126.0 63.4 2.6 19.9 10 10 A I E -ab 69 33A 0 22,-3.1 24,-2.5 -2,-0.4 2,-0.6 -0.904 5.0-152.5-107.4 131.8 59.6 2.7 19.7 11 11 A I E +ab 70 34A 4 58,-2.8 60,-2.0 -2,-0.4 24,-0.2 -0.953 63.1 42.5-104.3 118.2 57.7 1.6 16.6 12 12 A G - 0 0 6 22,-3.5 23,-0.1 -2,-0.6 22,-0.1 0.166 51.8-151.5 119.7 124.0 54.3 3.3 16.2 13 13 A L + 0 0 0 4,-0.1 29,-1.9 20,-0.1 30,-0.2 -0.391 67.9 100.7-114.0 41.8 53.1 6.8 16.7 14 14 A G S > S- 0 0 18 27,-0.2 4,-2.0 28,-0.1 5,-0.2 -0.224 99.8 -62.2 -94.6-147.7 49.5 5.8 17.6 15 15 A L H > S+ 0 0 121 1,-0.2 4,-1.6 2,-0.2 5,-0.1 0.883 135.6 47.3 -66.9 -45.2 48.0 5.6 21.0 16 16 A T H > S+ 0 0 24 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.951 110.8 50.3 -62.8 -48.2 50.4 2.9 22.2 17 17 A G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.902 109.6 50.7 -62.6 -41.3 53.6 4.6 20.9 18 18 A L H X S+ 0 0 28 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.887 109.6 50.8 -63.8 -38.6 52.7 7.9 22.6 19 19 A S H X S+ 0 0 7 -4,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.866 110.6 49.8 -67.3 -32.7 52.1 6.2 25.9 20 20 A C H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.898 106.6 54.9 -72.6 -38.5 55.5 4.4 25.6 21 21 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.965 112.3 43.8 -57.6 -46.3 57.3 7.7 24.8 22 22 A D H X S+ 0 0 96 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.902 109.4 57.2 -65.9 -41.0 55.8 9.1 28.0 23 23 A F H < S+ 0 0 13 -4,-2.2 4,-0.4 1,-0.2 -1,-0.2 0.920 112.8 40.4 -55.3 -46.8 56.6 6.0 30.0 24 24 A F H ><>S+ 0 0 0 -4,-2.5 5,-2.0 2,-0.2 3,-1.6 0.935 112.3 53.6 -74.7 -40.0 60.3 6.2 29.1 25 25 A L H ><5S+ 0 0 61 -4,-2.6 3,-1.9 1,-0.3 -2,-0.2 0.910 104.1 56.7 -60.4 -38.8 60.6 10.0 29.5 26 26 A A T 3<5S+ 0 0 84 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.657 107.8 50.7 -65.5 -15.3 59.2 9.8 33.0 27 27 A R T < 5S- 0 0 98 -3,-1.6 -1,-0.3 -4,-0.4 -2,-0.2 0.182 124.2 -99.7-107.9 10.2 62.1 7.3 33.8 28 28 A G T < 5S+ 0 0 57 -3,-1.9 2,-0.4 1,-0.2 -23,-0.4 0.806 86.2 120.0 75.6 30.6 64.9 9.5 32.5 29 29 A V < - 0 0 7 -5,-2.0 -2,-0.2 -25,-0.1 -1,-0.2 -0.987 51.2-152.5-128.0 120.6 65.2 7.7 29.1 30 30 A T - 0 0 95 -2,-0.4 -22,-0.3 -3,-0.1 2,-0.1 -0.834 21.0-162.9 -93.3 107.3 64.7 9.6 25.8 31 31 A P - 0 0 1 0, 0.0 20,-0.5 0, 0.0 2,-0.3 -0.369 14.6-128.5 -79.5 166.2 63.5 7.0 23.2 32 32 A R E -b 9 0A 42 -24,-2.3 -22,-3.1 18,-0.1 2,-0.4 -0.882 25.1-153.2-107.6 148.1 63.5 7.4 19.4 33 33 A V E +bc 10 52A 0 18,-2.3 20,-1.5 -2,-0.3 2,-0.3 -0.976 14.6 177.7-128.6 137.4 60.2 6.7 17.7 34 34 A M E -bc 11 53A 0 -24,-2.5 -22,-3.5 -2,-0.4 2,-0.3 -0.954 5.7-176.0-131.1 161.6 59.5 5.6 14.1 35 35 A D E -Dc 56 54A 6 18,-1.9 21,-1.0 21,-0.5 20,-0.7 -0.974 28.7-137.5-156.1 138.3 56.4 4.7 12.1 36 36 A T S S+ 0 0 63 -2,-0.3 2,-0.2 19,-0.2 21,-0.1 0.704 81.1 96.0 -71.4 -18.8 56.0 3.4 8.5 37 37 A R S S- 0 0 114 1,-0.1 18,-1.8 19,-0.1 19,-0.3 -0.513 73.9-140.8 -71.4 137.7 53.1 5.8 7.9 38 38 A M S S+ 0 0 144 1,-0.3 -1,-0.1 16,-0.2 16,-0.1 0.864 99.2 20.3 -64.2 -41.1 54.1 9.0 6.2 39 39 A T S S- 0 0 122 16,-0.1 -1,-0.3 15,-0.1 -3,-0.0 -0.707 84.4-168.7-131.1 72.3 51.8 11.1 8.3 40 40 A P > - 0 0 2 0, 0.0 3,-1.1 0, 0.0 4,-0.2 -0.336 29.0-119.1 -61.7 152.8 51.0 9.1 11.5 41 41 A P G > S+ 0 0 77 0, 0.0 3,-0.6 0, 0.0 4,-0.2 0.861 106.7 55.2 -66.2 -34.4 48.2 10.5 13.7 42 42 A G G >> S+ 0 0 3 -29,-1.9 3,-1.0 1,-0.2 4,-0.9 0.436 74.5 102.0 -84.2 4.0 50.2 11.0 16.8 43 43 A L G X4 S+ 0 0 48 -3,-1.1 3,-1.0 1,-0.3 -1,-0.2 0.894 80.6 51.4 -53.2 -43.9 52.9 13.2 15.2 44 44 A D G <4 S+ 0 0 135 -3,-0.6 -1,-0.3 1,-0.3 -2,-0.1 0.762 110.6 48.6 -64.8 -32.9 51.3 16.4 16.6 45 45 A K G <4 S+ 0 0 134 -3,-1.0 -1,-0.3 -4,-0.2 -2,-0.2 0.506 85.0 107.1 -90.1 -6.9 51.2 15.0 20.2 46 46 A L S << S- 0 0 11 -3,-1.0 6,-0.0 -4,-0.9 -28,-0.0 -0.587 80.3-109.6 -72.1 126.6 54.9 13.8 20.1 47 47 A P > - 0 0 46 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.308 23.0-120.1 -55.7 145.8 57.1 16.1 22.3 48 48 A E T 3 S+ 0 0 192 1,-0.3 -2,-0.1 -3,-0.0 -3,-0.0 0.793 108.3 60.4 -62.0 -31.6 59.6 18.2 20.4 49 49 A A T 3 S+ 0 0 87 2,-0.1 2,-0.6 0, 0.0 -1,-0.3 0.567 84.7 92.3 -70.9 -17.3 62.6 16.7 22.1 50 50 A V S < S- 0 0 1 -3,-1.9 2,-0.2 -18,-0.0 -18,-0.1 -0.761 76.7-129.4 -89.7 122.4 61.9 13.2 20.8 51 51 A E - 0 0 113 -2,-0.6 -18,-2.3 -20,-0.5 2,-0.3 -0.478 31.6-173.1 -65.4 137.6 63.5 12.1 17.5 52 52 A R E -c 33 0A 84 -20,-0.2 2,-0.4 -2,-0.2 -18,-0.2 -0.948 17.8-164.8-138.2 152.1 61.1 10.7 15.1 53 53 A H E -c 34 0A 47 -20,-1.5 -18,-1.9 -2,-0.3 2,-0.3 -0.989 15.8-178.2-137.5 125.4 61.2 9.0 11.7 54 54 A T E +c 35 0A 48 -2,-0.4 -16,-0.2 -20,-0.2 -18,-0.2 -0.813 53.6 45.5-124.7 164.9 58.2 8.5 9.5 55 55 A G S S+ 0 0 25 -18,-1.8 2,-0.3 -20,-0.7 -17,-0.2 0.210 116.5 9.6 92.9 -11.7 57.4 6.9 6.1 56 56 A S B S-D 35 0A 53 -21,-1.0 -21,-0.5 -19,-0.3 2,-0.4 -0.952 89.5 -80.3-175.0 171.0 59.4 3.7 6.8 57 57 A L - 0 0 15 -2,-0.3 2,-0.8 -23,-0.1 -3,-0.1 -0.768 42.7-132.3 -85.2 140.7 61.2 1.8 9.5 58 58 A N > - 0 0 21 -2,-0.4 4,-2.4 1,-0.1 3,-0.1 -0.885 18.2-170.4 -97.5 108.0 64.7 3.1 10.1 59 59 A D H > S+ 0 0 79 -2,-0.8 4,-2.8 2,-0.2 5,-0.2 0.787 85.0 61.5 -69.3 -30.0 67.1 0.2 10.1 60 60 A E H > S+ 0 0 153 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.926 111.1 40.6 -60.5 -42.5 70.0 2.3 11.3 61 61 A W H > S+ 0 0 32 2,-0.2 4,-0.6 1,-0.1 3,-0.4 0.912 115.8 50.8 -70.3 -43.5 67.9 3.0 14.4 62 62 A L H >< S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.951 110.9 45.8 -61.7 -47.0 66.6 -0.6 14.8 63 63 A M H 3< S+ 0 0 94 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.652 112.6 52.9 -76.3 -12.4 70.0 -2.3 14.6 64 64 A A H 3< S+ 0 0 50 -4,-0.7 -1,-0.3 -3,-0.4 -2,-0.2 0.506 89.2 110.1 -90.3 -14.0 71.5 0.3 17.0 65 65 A A << - 0 0 6 -3,-1.3 -57,-0.2 -4,-0.6 3,-0.1 -0.364 51.9-164.3 -69.5 148.0 68.8 -0.3 19.7 66 66 A D S S+ 0 0 85 -59,-2.8 24,-0.7 1,-0.3 2,-0.3 0.675 89.4 18.5 -88.3 -29.2 69.2 -2.0 23.0 67 67 A L E -ae 8 90A 0 -60,-1.9 -58,-2.5 22,-0.1 2,-0.5 -0.981 66.9-159.9-147.2 126.6 65.4 -2.4 23.2 68 68 A I E -ae 9 91A 0 22,-2.6 24,-2.5 -2,-0.3 2,-0.7 -0.962 6.0-159.9-107.6 126.7 62.8 -2.2 20.6 69 69 A V E -ae 10 92A 2 -60,-3.1 -58,-2.8 -2,-0.5 2,-0.6 -0.938 14.4-161.6-108.8 106.0 59.2 -1.5 21.7 70 70 A A E -a 11 0A 2 22,-2.8 24,-0.3 -2,-0.7 -58,-0.1 -0.811 12.8-133.3 -97.7 120.3 56.9 -2.6 18.9 71 71 A S > - 0 0 14 -60,-2.0 3,-1.8 -2,-0.6 -59,-0.1 -0.316 29.9-110.7 -60.4 152.6 53.3 -1.3 18.8 72 72 A P T 3 S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.770 112.8 70.1 -63.3 -17.5 50.7 -4.1 18.1 73 73 A G T 3 S+ 0 0 68 -62,-0.1 2,-0.4 2,-0.1 -61,-0.1 0.404 86.0 73.7 -81.1 -0.4 50.1 -2.7 14.7 74 74 A I S < S- 0 0 22 -3,-1.8 2,-0.2 -63,-0.1 -63,-0.0 -0.963 84.9-123.5-112.0 132.7 53.5 -3.8 13.3 75 75 A A > - 0 0 30 -2,-0.4 3,-1.7 1,-0.1 6,-0.2 -0.549 5.2-139.7 -73.7 138.4 54.1 -7.4 12.5 76 76 A L T 3 S+ 0 0 54 1,-0.3 9,-0.2 -2,-0.2 -1,-0.1 0.795 104.3 66.3 -62.3 -24.8 57.1 -9.1 14.2 77 77 A A T 3 + 0 0 78 109,-0.2 -1,-0.3 4,-0.1 -2,-0.1 0.433 70.0 125.8 -77.4 -2.7 57.6 -10.8 10.9 78 78 A H S X> S- 0 0 59 -3,-1.7 4,-3.0 1,-0.1 3,-0.7 -0.430 71.5-124.3 -56.9 130.4 58.4 -7.4 9.3 79 79 A P H 3> S+ 0 0 94 0, 0.0 4,-2.1 0, 0.0 -1,-0.1 0.841 110.1 51.0 -51.6 -39.3 61.9 -8.0 7.6 80 80 A S H 3> S+ 0 0 16 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.850 114.2 44.3 -65.4 -37.5 63.4 -5.0 9.6 81 81 A L H <> S+ 0 0 0 -3,-0.7 4,-2.6 -6,-0.2 -1,-0.2 0.881 111.9 51.1 -76.3 -39.0 62.1 -6.4 12.9 82 82 A S H X S+ 0 0 43 -4,-3.0 4,-2.7 2,-0.2 -2,-0.2 0.889 107.9 54.7 -66.2 -33.1 63.1 -10.0 12.1 83 83 A A H X S+ 0 0 44 -4,-2.1 4,-1.4 -5,-0.3 -1,-0.2 0.941 109.2 47.2 -62.3 -44.6 66.6 -8.7 11.2 84 84 A A H <>S+ 0 0 0 -4,-1.5 5,-2.5 2,-0.2 3,-0.3 0.924 112.1 49.7 -62.9 -43.6 66.8 -7.1 14.7 85 85 A A H ><5S+ 0 0 50 -4,-2.6 3,-2.2 1,-0.2 -2,-0.2 0.919 107.4 54.4 -61.9 -42.0 65.6 -10.3 16.4 86 86 A D H 3<5S+ 0 0 139 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.821 104.8 54.8 -61.1 -30.2 68.2 -12.3 14.5 87 87 A A T 3<5S- 0 0 62 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.351 122.7-110.1 -80.8 -1.0 70.8 -9.9 15.9 88 88 A G T < 5 + 0 0 67 -3,-2.2 2,-0.5 1,-0.3 -3,-0.2 0.690 63.3 156.3 79.7 20.5 69.5 -10.7 19.4 89 89 A I < - 0 0 23 -5,-2.5 -1,-0.3 -6,-0.2 2,-0.2 -0.688 47.2-114.9 -82.4 124.8 68.0 -7.3 20.0 90 90 A E E -e 67 0A 80 -24,-0.7 -22,-2.6 -2,-0.5 2,-0.4 -0.405 31.9-167.9 -61.0 132.5 65.2 -7.5 22.6 91 91 A I E +e 68 0A 35 -24,-0.2 2,-0.3 -2,-0.2 -22,-0.2 -0.983 15.3 158.6-125.8 126.3 61.7 -6.7 21.3 92 92 A V E -e 69 0A 2 -24,-2.5 -22,-2.8 -2,-0.4 2,-0.2 -0.853 27.8-132.2-133.3 170.5 58.8 -6.1 23.6 93 93 A G > - 0 0 0 72,-1.2 4,-1.9 -2,-0.3 -22,-0.1 -0.665 37.7 -94.1-113.3-176.4 55.4 -4.4 23.4 94 94 A D H > S+ 0 0 2 -24,-0.3 4,-2.3 -2,-0.2 5,-0.1 0.830 123.6 57.8 -66.9 -32.0 53.7 -2.0 25.8 95 95 A I H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.911 105.5 51.7 -67.7 -34.7 51.8 -4.9 27.6 96 96 A E H > S+ 0 0 0 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.955 109.9 47.9 -61.3 -49.5 55.2 -6.4 28.4 97 97 A L H < S+ 0 0 0 -4,-1.9 4,-0.5 1,-0.2 -2,-0.2 0.890 112.2 51.2 -59.1 -40.1 56.4 -3.1 29.8 98 98 A F H >X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 3,-1.6 0.934 106.9 52.1 -61.8 -47.9 53.2 -2.8 31.9 99 99 A C H 3< S+ 0 0 19 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.878 105.9 55.0 -60.8 -36.6 53.6 -6.4 33.3 100 100 A R T 3< S+ 0 0 57 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.662 119.2 33.7 -65.5 -24.9 57.1 -5.6 34.5 101 101 A E T <4 S+ 0 0 49 -3,-1.6 -2,-0.2 -4,-0.5 -1,-0.2 0.670 87.2 112.9-104.5 -29.0 55.8 -2.6 36.4 102 102 A A < - 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