==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 23-FEB-99 2UAG . COMPND 2 MOLECULE: PROTEIN (UDP-N-ACETYLMURAMOYL-L-ALANINE:D- . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.BERTRAND,E.FANCHON,O.DIDEBERG . 429 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17814.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 300 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 65 15.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 24 5.6 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 . 58 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 99 23.1 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 3 0 0 4 0 2 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 5 6 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 . 3 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 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 69 0, 0.0 2,-0.4 0, 0.0 96,-0.0 0.000 360.0 360.0 360.0 168.1 62.1 -3.2 35.2 2 2 A D + 0 0 111 1,-0.1 0, 0.0 2,-0.0 0, 0.0 -0.967 360.0 161.7-131.2 117.2 65.0 -0.9 34.3 3 3 A Y > + 0 0 1 -2,-0.4 3,-2.0 24,-0.1 -1,-0.1 0.248 28.0 145.0-113.1 10.9 65.1 1.1 31.1 4 4 A Q T 3 S- 0 0 107 1,-0.3 3,-0.1 25,-0.1 25,-0.1 -0.241 76.4 -3.3 -63.2 127.9 67.6 3.7 32.2 5 5 A G T 3 S+ 0 0 79 23,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.454 98.5 137.9 73.8 0.2 70.0 4.9 29.5 6 6 A K < - 0 0 59 -3,-2.0 2,-0.9 1,-0.1 -1,-0.2 -0.492 61.6-118.5 -80.3 147.9 68.5 2.4 26.9 7 7 A N - 0 0 46 -2,-0.2 59,-2.9 57,-0.1 60,-1.8 -0.812 40.2-171.5 -82.4 103.8 67.8 3.3 23.3 8 8 A V E -a 67 0A 1 -2,-0.9 24,-2.5 22,-0.4 2,-0.4 -0.882 9.5-170.2-109.3 130.0 64.0 2.8 23.2 9 9 A V E -ab 68 32A 0 58,-2.5 60,-3.2 -2,-0.4 2,-0.4 -0.983 5.7-158.8-123.0 127.6 62.1 3.0 19.9 10 10 A I E -ab 69 33A 0 22,-3.0 24,-2.5 -2,-0.4 2,-0.6 -0.910 4.9-154.1-108.0 129.9 58.3 3.0 19.8 11 11 A I E +ab 70 34A 1 58,-2.8 60,-2.3 -2,-0.4 24,-0.2 -0.942 62.3 37.6-107.0 117.4 56.5 2.0 16.6 12 12 A G - 0 0 10 22,-3.3 23,-0.1 -2,-0.6 22,-0.1 0.238 57.6-143.2 114.7 123.8 53.0 3.5 16.1 13 13 A L + 0 0 0 4,-0.1 29,-2.6 20,-0.1 30,-0.2 -0.402 67.6 98.2-110.8 49.8 51.6 6.9 16.9 14 14 A G S > S- 0 0 20 27,-0.2 4,-2.4 28,-0.1 5,-0.3 -0.273 98.1 -57.7-108.6-151.6 48.1 5.9 18.0 15 15 A L H > S+ 0 0 74 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.897 136.3 44.9 -56.2 -49.6 46.6 5.4 21.4 16 16 A T H > S+ 0 0 22 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.957 112.3 49.7 -65.2 -48.3 49.1 2.8 22.4 17 17 A G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.902 111.8 48.9 -60.5 -41.9 52.2 4.6 21.1 18 18 A L H X S+ 0 0 24 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.871 109.5 51.4 -66.8 -36.9 51.3 7.8 22.9 19 19 A S H X S+ 0 0 7 -4,-1.7 4,-2.3 -5,-0.3 -2,-0.2 0.901 110.6 49.8 -67.8 -33.1 50.7 6.0 26.1 20 20 A C H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.899 107.5 54.0 -69.7 -39.4 54.1 4.4 25.8 21 21 A V H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.961 112.0 44.6 -55.8 -49.6 55.7 7.8 25.1 22 22 A D H X S+ 0 0 95 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.907 110.6 55.3 -63.8 -38.8 54.2 9.1 28.4 23 23 A F H < S+ 0 0 24 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.918 112.9 40.7 -59.0 -49.1 55.2 5.9 30.3 24 24 A F H ><>S+ 0 0 0 -4,-2.4 5,-2.3 1,-0.2 3,-1.7 0.927 112.5 53.9 -70.2 -43.2 58.9 6.2 29.3 25 25 A L H ><5S+ 0 0 56 -4,-2.6 3,-1.9 1,-0.3 -2,-0.2 0.899 103.6 57.3 -59.3 -34.6 59.0 10.0 29.8 26 26 A A T 3<5S+ 0 0 93 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.616 107.4 49.5 -73.7 -9.3 57.6 9.6 33.3 27 27 A R T < 5S- 0 0 71 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.187 124.2-102.6-105.2 5.9 60.6 7.3 34.1 28 28 A G T < 5S+ 0 0 57 -3,-1.9 2,-0.5 1,-0.2 -23,-0.3 0.792 83.6 125.5 77.2 24.6 63.2 9.8 32.7 29 29 A V < - 0 0 6 -5,-2.3 -2,-0.2 -6,-0.1 -1,-0.2 -0.984 48.1-154.4-119.0 121.9 63.6 7.9 29.4 30 30 A T - 0 0 89 -2,-0.5 -22,-0.4 -3,-0.1 2,-0.1 -0.911 18.5-166.0 -97.1 107.0 63.2 9.7 26.1 31 31 A P - 0 0 0 0, 0.0 20,-0.4 0, 0.0 2,-0.3 -0.432 16.6-125.4 -79.7 171.0 62.2 7.2 23.4 32 32 A R E -b 9 0A 50 -24,-2.5 -22,-3.0 18,-0.1 2,-0.4 -0.865 25.6-151.4-111.5 149.9 62.1 7.8 19.7 33 33 A V E -bc 10 52A 0 18,-2.2 20,-1.9 -2,-0.3 2,-0.3 -0.967 14.1-179.4-124.9 142.2 58.9 7.1 17.7 34 34 A M E -bc 11 53A 0 -24,-2.5 -22,-3.3 -2,-0.4 2,-0.3 -0.942 3.8-177.7-136.4 155.8 58.2 6.1 14.2 35 35 A D E -Dc 56 54A 6 18,-1.6 20,-0.9 21,-0.5 21,-0.9 -0.961 30.2-134.2-151.6 138.2 55.1 5.4 12.1 36 36 A T S S+ 0 0 64 -2,-0.3 2,-0.3 19,-0.2 21,-0.1 0.640 87.5 81.0 -69.7 -15.8 54.7 4.2 8.5 37 37 A R S S- 0 0 117 1,-0.1 18,-1.2 19,-0.1 19,-0.2 -0.702 79.7-135.2 -89.4 149.4 52.1 6.9 7.8 38 38 A M S S+ 0 0 146 -2,-0.3 -1,-0.1 1,-0.3 18,-0.1 0.927 100.4 23.4 -73.3 -34.3 53.1 10.4 7.1 39 39 A T S S- 0 0 122 15,-0.1 -1,-0.3 16,-0.0 -3,-0.0 -0.679 81.0-175.0-129.1 76.1 50.5 12.0 9.4 40 40 A P > - 0 0 4 0, 0.0 3,-1.5 0, 0.0 4,-0.4 -0.270 38.5-104.3 -66.2 166.2 49.5 9.5 12.1 41 41 A P T 3 S+ 0 0 73 0, 0.0 3,-0.4 0, 0.0 -27,-0.2 0.820 116.5 46.6 -61.2 -36.2 46.7 10.3 14.6 42 42 A G T >> S+ 0 0 0 -29,-2.6 3,-1.1 1,-0.2 4,-0.8 0.431 81.1 100.4 -90.3 4.8 48.9 11.1 17.6 43 43 A L G X4 S+ 0 0 42 -3,-1.5 3,-1.3 1,-0.3 -1,-0.2 0.924 83.4 47.8 -60.1 -46.1 51.4 13.2 15.8 44 44 A D G 34 S+ 0 0 133 -4,-0.4 -1,-0.3 -3,-0.4 -2,-0.1 0.678 111.2 52.7 -62.5 -26.4 49.9 16.5 17.0 45 45 A K G <4 S+ 0 0 120 -3,-1.1 -1,-0.3 -4,-0.1 -2,-0.2 0.531 83.4 112.2 -93.7 -3.4 49.8 15.1 20.6 46 46 A L S << S- 0 0 14 -3,-1.3 6,-0.0 -4,-0.8 -28,-0.0 -0.461 76.4-108.8 -71.3 129.3 53.5 14.1 20.6 47 47 A P > - 0 0 42 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 -0.298 23.6-123.7 -54.6 141.0 55.8 16.1 23.0 48 48 A E T 3 S+ 0 0 192 1,-0.3 -2,-0.1 3,-0.0 0, 0.0 0.789 107.5 62.8 -55.1 -34.3 58.2 18.4 21.1 49 49 A A T 3 S+ 0 0 84 2,-0.1 2,-0.6 0, 0.0 -1,-0.3 0.602 83.3 93.2 -70.3 -15.4 61.2 16.8 22.8 50 50 A V S < S- 0 0 2 -3,-2.0 2,-0.2 -18,-0.0 -18,-0.1 -0.744 75.3-131.9 -90.7 119.9 60.5 13.4 21.3 51 51 A E - 0 0 109 -2,-0.6 -18,-2.2 -20,-0.4 2,-0.3 -0.534 31.5-171.3 -62.8 139.2 62.4 12.6 18.0 52 52 A R E -c 33 0A 90 -2,-0.2 2,-0.4 -20,-0.2 -18,-0.2 -0.948 20.7-164.1-141.4 148.4 60.0 11.2 15.4 53 53 A H E -c 34 0A 47 -20,-1.9 -18,-1.6 -2,-0.3 2,-0.3 -0.994 18.3-179.0-129.9 123.4 60.2 9.6 12.0 54 54 A T E +c 35 0A 50 -2,-0.4 -16,-0.3 -20,-0.2 -18,-0.2 -0.816 52.3 44.8-125.1 160.7 57.1 9.3 9.8 55 55 A G S S+ 0 0 24 -18,-1.2 2,-0.3 -20,-0.9 -19,-0.2 0.253 116.4 10.0 95.8 -9.3 56.3 7.9 6.3 56 56 A S B S-D 35 0A 55 -21,-0.9 -21,-0.5 -19,-0.2 2,-0.3 -0.948 90.5 -80.4-174.0 172.1 58.2 4.6 6.7 57 57 A L - 0 0 17 -2,-0.3 2,-0.8 -23,-0.1 -3,-0.1 -0.745 42.0-132.9 -83.5 142.0 60.0 2.5 9.4 58 58 A N > - 0 0 22 -2,-0.3 4,-2.3 1,-0.1 3,-0.3 -0.872 17.4-170.1-100.9 105.9 63.5 3.8 10.0 59 59 A D H > S+ 0 0 82 -2,-0.8 4,-2.6 1,-0.2 5,-0.2 0.775 85.5 60.8 -69.0 -28.8 65.9 0.8 10.0 60 60 A E H > S+ 0 0 157 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.917 110.8 41.2 -57.6 -45.5 68.8 2.9 11.3 61 61 A W H 4 S+ 0 0 28 -3,-0.3 4,-0.5 2,-0.2 -2,-0.2 0.902 116.2 49.1 -70.8 -42.4 66.7 3.6 14.4 62 62 A L H >< S+ 0 0 0 -4,-2.3 3,-1.2 1,-0.2 -2,-0.2 0.937 112.7 46.0 -63.2 -43.8 65.4 0.0 14.7 63 63 A M H 3< S+ 0 0 91 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.721 112.4 52.4 -77.9 -15.2 68.8 -1.6 14.3 64 64 A A T 3< S+ 0 0 53 -4,-1.0 -1,-0.3 -5,-0.2 -2,-0.2 0.516 90.6 111.3 -87.8 -8.0 70.3 0.8 16.9 65 65 A A < - 0 0 8 -3,-1.2 -57,-0.2 -4,-0.5 3,-0.2 -0.332 51.7-164.8 -79.3 148.9 67.6 0.1 19.5 66 66 A D S S+ 0 0 82 -59,-2.9 24,-0.7 1,-0.3 2,-0.3 0.657 89.2 17.6 -86.9 -33.2 68.0 -1.7 22.8 67 67 A L E -ae 8 90A 0 -60,-1.8 -58,-2.5 22,-0.1 2,-0.5 -0.955 66.0-160.2-143.1 129.7 64.2 -2.1 23.0 68 68 A I E -ae 9 91A 0 22,-2.8 24,-2.5 -2,-0.3 2,-0.7 -0.940 6.5-161.0-109.9 123.5 61.6 -1.9 20.4 69 69 A V E -ae 10 92A 2 -60,-3.2 -58,-2.8 -2,-0.5 2,-0.5 -0.930 13.7-160.8-106.1 106.5 58.0 -1.3 21.6 70 70 A A E -a 11 0A 3 22,-2.8 24,-0.3 -2,-0.7 -58,-0.1 -0.823 13.4-132.3 -96.2 124.5 55.6 -2.3 18.8 71 71 A S > - 0 0 16 -60,-2.3 3,-1.7 -2,-0.5 -59,-0.0 -0.329 29.9-112.9 -63.4 150.5 52.0 -1.1 18.7 72 72 A P T 3 S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.750 110.5 70.2 -63.2 -19.0 49.5 -3.9 18.0 73 73 A G T 3 S+ 0 0 69 2,-0.1 2,-0.4 89,-0.0 -61,-0.1 0.452 87.8 72.2 -82.1 1.3 48.6 -2.5 14.6 74 74 A I S < S- 0 0 27 -3,-1.7 2,-0.3 -63,-0.1 -63,-0.0 -0.957 86.2-120.1-117.7 131.5 52.0 -3.3 13.1 75 75 A A > - 0 0 27 -2,-0.4 3,-2.1 1,-0.1 6,-0.2 -0.556 3.9-140.6 -69.1 137.9 52.9 -7.0 12.3 76 76 A L T 3 S+ 0 0 54 -2,-0.3 9,-0.2 1,-0.3 -1,-0.1 0.756 105.2 65.5 -59.9 -26.2 56.0 -8.6 13.9 77 77 A A T 3 + 0 0 77 109,-0.1 -1,-0.3 4,-0.1 5,-0.1 0.447 69.2 125.3 -79.0 -1.6 56.5 -10.1 10.5 78 78 A H S X> S- 0 0 58 -3,-2.1 4,-2.9 1,-0.1 3,-0.5 -0.379 73.0-122.4 -55.1 132.1 57.1 -6.7 9.0 79 79 A P H 3> S+ 0 0 95 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.866 111.1 52.5 -50.6 -38.3 60.5 -7.2 7.3 80 80 A S H 3> S+ 0 0 17 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.865 113.2 44.3 -66.1 -36.7 62.1 -4.3 9.3 81 81 A L H <> S+ 0 0 0 -3,-0.5 4,-2.4 -6,-0.2 -1,-0.2 0.832 110.9 52.4 -78.5 -37.2 60.9 -5.9 12.5 82 82 A S H X S+ 0 0 40 -4,-2.9 4,-2.9 2,-0.2 -2,-0.2 0.912 107.8 53.5 -65.0 -35.1 62.0 -9.4 11.6 83 83 A A H X S+ 0 0 44 -4,-2.3 4,-1.3 -5,-0.2 -2,-0.2 0.925 110.9 45.9 -61.4 -43.8 65.5 -8.0 10.8 84 84 A A H <>S+ 0 0 0 -4,-1.5 5,-2.2 2,-0.2 3,-0.3 0.929 113.0 49.8 -64.8 -45.0 65.7 -6.5 14.3 85 85 A A H ><5S+ 0 0 49 -4,-2.4 3,-2.0 1,-0.2 -2,-0.2 0.912 108.0 53.7 -56.4 -46.8 64.4 -9.7 15.9 86 86 A D H 3<5S+ 0 0 142 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.796 104.6 55.8 -58.5 -33.1 67.0 -11.7 13.9 87 87 A A T 3<5S- 0 0 61 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.362 121.8-109.0 -81.0 0.8 69.6 -9.4 15.3 88 88 A G T < 5 + 0 0 67 -3,-2.0 2,-0.4 1,-0.3 -3,-0.2 0.636 64.4 154.7 83.7 14.7 68.5 -10.3 18.8 89 89 A I < - 0 0 25 -5,-2.2 -1,-0.3 1,-0.1 2,-0.2 -0.639 48.4-113.8 -79.5 128.5 66.9 -6.9 19.6 90 90 A E E -e 67 0A 79 -24,-0.7 -22,-2.8 -2,-0.4 2,-0.4 -0.435 32.8-169.3 -65.6 130.8 64.2 -7.2 22.2 91 91 A I E +e 68 0A 34 -2,-0.2 2,-0.3 -24,-0.2 -22,-0.2 -0.981 15.4 156.2-123.6 129.8 60.7 -6.4 21.0 92 92 A V E -e 69 0A 2 -24,-2.5 -22,-2.8 -2,-0.4 2,-0.2 -0.854 28.2-132.4-137.7 172.8 57.7 -6.0 23.3 93 93 A G > - 0 0 0 72,-1.1 4,-1.8 -2,-0.3 3,-0.2 -0.670 38.8 -91.4-118.2-174.4 54.3 -4.3 23.3 94 94 A D H > S+ 0 0 3 -24,-0.3 4,-2.7 1,-0.2 5,-0.1 0.873 123.7 57.2 -67.9 -34.5 52.5 -2.0 25.9 95 95 A I H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.891 105.9 51.4 -62.5 -38.1 50.8 -5.0 27.6 96 96 A E H > S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.953 110.1 48.3 -62.7 -45.3 54.3 -6.5 28.2 97 97 A L H X S+ 0 0 0 -4,-1.8 4,-0.6 1,-0.2 -2,-0.2 0.912 112.3 51.1 -59.9 -42.8 55.4 -3.2 29.8 98 98 A F H >X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 3,-1.4 0.924 105.9 52.7 -59.5 -51.1 52.3 -3.2 31.9 99 99 A C H 3< S+ 0 0 19 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.878 103.7 57.9 -57.5 -35.8 52.7 -6.7 33.2 100 100 A R H 3< S+ 0 0 67 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.725 117.5 33.5 -66.5 -20.7 56.2 -5.9 34.4 101 101 A E H << S+ 0 0 44 -3,-1.4 -2,-0.2 -4,-0.6 -1,-0.2 0.686 86.7 113.9-104.1 -29.4 54.8 -3.1 36.5 102 102 A A < - 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