==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 13-MAR-97 1UAG . COMPND 2 MOLECULE: UDP-N-ACETYLMURAMOYL-L-ALANINE/:D-GLUTAMATE . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.BERTRAND,E.FANCHON,O.DIDEBERG . 428 3 1 0 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18008.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 308 72.0 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 . 21 4.9 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 . 30 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 103 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 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 . 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 . 2 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 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 78 0, 0.0 2,-0.5 0, 0.0 96,-0.0 0.000 360.0 360.0 360.0 162.0 62.6 -2.7 35.2 2 2 A D + 0 0 125 1,-0.1 25,-0.0 2,-0.1 0, 0.0 -0.949 360.0 173.1-117.8 129.2 65.1 0.1 34.6 3 3 A Y > + 0 0 4 -2,-0.5 3,-2.3 24,-0.1 -1,-0.1 0.322 28.6 141.5-111.9 4.6 65.6 1.8 31.2 4 4 A Q T 3 S+ 0 0 139 1,-0.3 25,-0.1 25,-0.1 3,-0.1 -0.189 76.6 4.1 -64.8 130.1 68.0 4.5 32.1 5 5 A G T 3 S+ 0 0 69 23,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.514 97.1 134.2 75.4 7.3 70.6 5.1 29.5 6 6 A K < - 0 0 63 -3,-2.3 2,-0.9 1,-0.0 -1,-0.2 -0.583 62.7-120.3 -92.8 145.1 69.1 2.6 27.0 7 7 A N - 0 0 50 -2,-0.2 59,-2.6 57,-0.1 60,-1.7 -0.845 39.7-168.9 -83.3 100.4 68.6 3.4 23.3 8 8 A V E -a 67 0A 1 -2,-0.9 24,-2.2 22,-0.4 2,-0.4 -0.889 11.8-173.3-105.0 126.0 64.8 2.9 23.1 9 9 A V E -ab 68 32A 0 58,-2.3 60,-3.2 -2,-0.5 2,-0.4 -0.980 6.9-159.9-118.3 127.0 63.0 2.8 19.7 10 10 A I E -ab 69 33A 0 22,-2.9 24,-2.6 -2,-0.4 2,-0.6 -0.927 4.1-154.5-105.6 129.8 59.2 2.7 19.5 11 11 A I E +ab 70 34A 2 58,-2.8 60,-2.4 -2,-0.4 24,-0.2 -0.957 63.1 47.9-102.6 122.5 57.4 1.5 16.4 12 12 A G - 0 0 6 22,-3.3 23,-0.1 -2,-0.6 22,-0.1 0.233 52.3-154.0 118.4 115.6 53.9 3.0 16.0 13 13 A L + 0 0 0 4,-0.1 29,-2.5 20,-0.1 30,-0.3 -0.459 67.7 95.2-108.6 51.0 52.7 6.5 16.3 14 14 A G S > S- 0 0 17 27,-0.2 4,-2.0 28,-0.1 5,-0.2 -0.311 101.7 -58.3-106.6-145.8 49.1 5.6 17.3 15 15 A L H > S+ 0 0 120 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.883 136.5 46.0 -62.7 -47.8 47.6 5.4 20.7 16 16 A T H > S+ 0 0 24 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.951 111.0 51.8 -63.0 -49.6 50.1 2.8 21.9 17 17 A G H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.878 110.3 48.8 -58.9 -39.4 53.1 4.5 20.6 18 18 A L H X S+ 0 0 26 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.888 109.0 51.6 -68.6 -38.2 52.2 7.8 22.3 19 19 A S H X S+ 0 0 6 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.874 111.2 49.3 -67.5 -31.3 51.5 6.2 25.6 20 20 A C H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.2 0.885 106.9 55.1 -72.0 -38.7 55.0 4.5 25.4 21 21 A V H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.967 112.2 43.5 -57.0 -46.3 56.6 7.9 24.5 22 22 A D H X S+ 0 0 94 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.894 110.2 56.9 -68.0 -39.0 55.2 9.4 27.6 23 23 A F H < S+ 0 0 11 -4,-2.1 4,-0.4 2,-0.2 -1,-0.2 0.921 112.7 39.9 -52.9 -54.1 56.1 6.3 29.6 24 24 A F H ><>S+ 0 0 0 -4,-2.5 5,-2.1 2,-0.2 3,-1.8 0.940 112.5 54.8 -69.0 -40.5 59.8 6.6 28.7 25 25 A L H ><5S+ 0 0 61 -4,-2.8 3,-2.1 1,-0.3 -2,-0.2 0.933 105.1 53.5 -59.7 -41.2 59.9 10.4 29.0 26 26 A A T 3<5S+ 0 0 84 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.634 107.8 53.9 -66.2 -14.2 58.5 10.2 32.6 27 27 A R T < 5S- 0 0 92 -3,-1.8 -1,-0.3 -4,-0.4 -2,-0.2 0.181 124.6-100.0-106.8 15.3 61.4 7.7 33.3 28 28 A G T < 5S+ 0 0 64 -3,-2.1 2,-0.4 1,-0.2 -23,-0.3 0.773 86.4 120.6 73.0 27.0 64.2 10.0 32.1 29 29 A V < - 0 0 7 -5,-2.1 -2,-0.2 -8,-0.1 -1,-0.2 -0.983 50.3-154.7-127.3 123.2 64.5 8.3 28.7 30 30 A T - 0 0 96 -2,-0.4 -22,-0.4 -3,-0.1 2,-0.1 -0.845 21.6-165.9 -94.2 110.6 64.0 10.0 25.4 31 31 A P - 0 0 1 0, 0.0 20,-0.5 0, 0.0 2,-0.4 -0.480 16.7-127.4 -87.5 166.8 63.0 7.3 22.8 32 32 A R E -bc 9 51A 52 -24,-2.2 -22,-2.9 -2,-0.1 2,-0.4 -0.886 25.4-153.1-107.3 150.9 62.9 7.6 19.1 33 33 A V E +bc 10 52A 0 18,-2.1 20,-1.7 -2,-0.4 2,-0.3 -0.981 14.3 178.5-132.1 134.2 59.7 6.7 17.3 34 34 A M E -bc 11 53A 0 -24,-2.6 -22,-3.3 -2,-0.4 2,-0.3 -0.931 4.5-178.4-129.7 163.6 59.0 5.4 13.8 35 35 A D E -Dc 56 54A 7 18,-2.0 21,-1.2 21,-0.6 20,-0.6 -0.971 30.2-136.2-159.7 141.1 55.9 4.4 11.8 36 36 A T S S+ 0 0 63 -2,-0.3 2,-0.2 19,-0.2 21,-0.1 0.718 82.3 95.0 -76.7 -18.4 55.5 3.1 8.3 37 37 A R S S- 0 0 112 1,-0.1 18,-1.6 17,-0.1 19,-0.3 -0.518 76.4-138.6 -72.1 132.5 52.5 5.4 7.7 38 38 A M S S+ 0 0 126 1,-0.3 -1,-0.1 16,-0.3 16,-0.1 0.883 98.1 16.4 -58.8 -44.8 53.6 8.6 6.0 39 39 A T S S- 0 0 114 15,-0.1 -1,-0.3 16,-0.0 -3,-0.0 -0.718 85.2-169.4-129.7 80.9 51.3 10.7 8.3 40 40 A P > - 0 0 3 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.373 32.4-111.1 -73.2 161.3 50.3 8.6 11.3 41 41 A P G > S+ 0 0 84 0, 0.0 3,-0.6 0, 0.0 4,-0.2 0.786 113.1 53.0 -64.1 -34.2 47.5 9.8 13.6 42 42 A G G >> S+ 0 0 2 -29,-2.5 3,-0.7 1,-0.2 4,-0.6 0.433 80.1 96.4 -84.0 4.4 49.7 10.5 16.6 43 43 A L G X4 S+ 0 0 44 -3,-1.7 3,-1.1 -30,-0.3 -1,-0.2 0.920 81.9 53.4 -60.3 -40.7 52.1 12.7 14.7 44 44 A D G <4 S+ 0 0 158 -3,-0.6 -1,-0.3 -4,-0.3 -2,-0.1 0.779 110.9 44.8 -63.4 -31.2 50.3 15.8 15.8 45 45 A K G <4 S+ 0 0 141 -3,-0.7 -1,-0.3 -4,-0.2 -2,-0.2 0.369 81.7 118.4 -99.8 0.0 50.5 15.0 19.5 46 46 A L S << S- 0 0 11 -3,-1.1 6,-0.0 -4,-0.6 -28,-0.0 -0.558 74.4-107.9 -72.1 126.9 54.2 13.9 19.6 47 47 A P > - 0 0 44 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 -0.292 28.1-122.0 -54.3 141.1 56.3 16.1 22.0 48 48 A E T 3 S+ 0 0 195 1,-0.3 -2,-0.1 -3,-0.0 -3,-0.0 0.737 106.9 60.5 -68.3 -20.6 58.6 18.2 19.8 49 49 A A T 3 S+ 0 0 88 2,-0.1 2,-0.5 0, 0.0 -1,-0.3 0.553 84.0 95.5 -82.4 -10.4 61.8 16.9 21.4 50 50 A V S < S- 0 0 3 -3,-2.1 2,-0.3 -18,-0.0 -18,-0.1 -0.717 75.8-131.6 -87.7 124.0 61.1 13.3 20.4 51 51 A E E -c 32 0A 103 -20,-0.5 -18,-2.1 -2,-0.5 2,-0.3 -0.597 30.6-171.7 -70.1 143.7 62.8 12.3 17.1 52 52 A R E -c 33 0A 83 -2,-0.3 2,-0.4 -20,-0.2 -18,-0.2 -0.924 18.6-164.3-142.5 153.7 60.4 10.6 14.7 53 53 A H E +c 34 0A 46 -20,-1.7 -18,-2.0 -2,-0.3 2,-0.3 -0.966 16.6 179.4-142.7 118.1 60.6 8.8 11.4 54 54 A T E +c 35 0A 35 -2,-0.4 -16,-0.3 -20,-0.2 -18,-0.2 -0.771 54.0 44.8-124.6 161.6 57.6 8.1 9.2 55 55 A G S S+ 0 0 32 -18,-1.6 2,-0.3 -20,-0.6 -19,-0.2 0.298 117.6 13.0 91.0 -6.7 56.8 6.5 5.9 56 56 A S B S-D 35 0A 53 -21,-1.2 -21,-0.6 -19,-0.3 2,-0.4 -0.958 88.4 -85.8-176.5 168.4 59.0 3.5 6.7 57 57 A L - 0 0 13 -2,-0.3 2,-0.8 -23,-0.1 -3,-0.1 -0.779 41.8-130.5 -83.8 145.6 60.8 1.7 9.4 58 58 A N > - 0 0 21 -2,-0.4 4,-2.4 1,-0.2 5,-0.1 -0.880 18.1-169.4-102.9 107.8 64.3 3.1 10.0 59 59 A D H > S+ 0 0 75 -2,-0.8 4,-2.9 2,-0.2 5,-0.2 0.776 85.5 60.0 -66.1 -29.9 66.8 0.2 10.1 60 60 A E H > S+ 0 0 156 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.929 111.9 41.1 -64.4 -39.5 69.7 2.4 11.3 61 61 A W H > S+ 0 0 29 2,-0.2 4,-0.6 1,-0.1 3,-0.3 0.924 116.6 49.2 -70.7 -43.6 67.5 3.2 14.3 62 62 A L H >< S+ 0 0 0 -4,-2.4 3,-1.1 1,-0.2 -2,-0.2 0.936 112.0 46.2 -62.6 -48.4 66.3 -0.4 14.7 63 63 A M H 3< S+ 0 0 95 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.696 113.5 51.4 -71.0 -13.8 69.8 -2.0 14.5 64 64 A A H 3< S+ 0 0 48 -4,-0.8 -1,-0.2 -3,-0.3 -2,-0.2 0.521 89.3 110.2 -94.0 -10.2 71.2 0.6 16.9 65 65 A A << - 0 0 6 -3,-1.1 -57,-0.2 -4,-0.6 3,-0.1 -0.343 52.2-163.1 -75.6 145.5 68.5 0.0 19.6 66 66 A D S S+ 0 0 84 -59,-2.6 24,-0.7 1,-0.3 2,-0.3 0.652 89.3 16.6 -83.0 -27.3 68.9 -1.6 22.9 67 67 A L E -ae 8 90A 0 -60,-1.7 -58,-2.3 22,-0.1 2,-0.5 -0.978 66.4-158.5-150.8 130.5 65.1 -2.1 23.2 68 68 A I E -ae 9 91A 0 22,-2.7 24,-2.5 -2,-0.3 2,-0.7 -0.960 6.4-159.5-112.0 124.2 62.4 -2.0 20.5 69 69 A V E -ae 10 92A 0 -60,-3.2 -58,-2.8 -2,-0.5 2,-0.6 -0.944 14.2-161.5-105.4 109.9 58.9 -1.3 21.7 70 70 A A E -a 11 0A 2 22,-3.0 24,-0.3 -2,-0.7 -58,-0.1 -0.837 12.1-135.5 -99.8 120.1 56.6 -2.6 19.0 71 71 A S > - 0 0 11 -60,-2.4 3,-1.9 -2,-0.6 -59,-0.0 -0.351 31.4-108.9 -62.0 155.5 53.0 -1.4 18.9 72 72 A P T 3 S+ 0 0 23 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.757 113.3 70.4 -64.4 -18.5 50.5 -4.2 18.2 73 73 A G T 3 S+ 0 0 69 -62,-0.1 2,-0.5 2,-0.1 -61,-0.1 0.415 85.1 75.6 -81.7 -0.8 49.9 -2.8 14.7 74 74 A I S < S- 0 0 22 -3,-1.9 2,-0.3 -63,-0.2 -63,-0.1 -0.956 84.3-125.0-110.8 130.2 53.3 -3.8 13.3 75 75 A A > - 0 0 27 -2,-0.5 3,-1.9 1,-0.1 6,-0.2 -0.555 6.0-140.1 -71.3 134.8 54.0 -7.4 12.5 76 76 A L T 3 S+ 0 0 53 1,-0.3 9,-0.2 -2,-0.3 -1,-0.1 0.790 103.8 65.4 -60.8 -26.3 57.0 -9.0 14.3 77 77 A A T 3 + 0 0 79 109,-0.2 -1,-0.3 4,-0.1 -2,-0.1 0.388 68.5 126.4 -77.2 -0.2 57.6 -10.7 10.9 78 78 A H S X> S- 0 0 55 -3,-1.9 4,-3.0 1,-0.1 3,-0.8 -0.460 71.3-125.8 -57.3 129.5 58.3 -7.4 9.3 79 79 A P H 3> S+ 0 0 97 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.882 109.1 52.3 -55.4 -33.7 61.7 -8.0 7.7 80 80 A S H 3> S+ 0 0 18 2,-0.2 4,-1.3 1,-0.2 -2,-0.1 0.832 113.9 43.9 -65.1 -34.7 63.2 -5.0 9.4 81 81 A L H <> S+ 0 0 0 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.857 111.2 51.8 -85.0 -34.6 61.9 -6.2 12.7 82 82 A S H X S+ 0 0 38 -4,-3.0 4,-2.7 2,-0.2 -2,-0.2 0.844 105.9 57.6 -67.4 -34.0 63.0 -9.8 12.2 83 83 A A H X S+ 0 0 39 -4,-2.0 4,-1.4 -5,-0.3 -2,-0.2 0.952 108.4 45.5 -57.6 -48.7 66.5 -8.5 11.3 84 84 A A H <>S+ 0 0 0 -4,-1.3 5,-2.6 2,-0.2 3,-0.3 0.910 112.5 50.4 -63.2 -43.5 66.7 -6.8 14.7 85 85 A A H ><5S+ 0 0 50 -4,-2.3 3,-2.1 1,-0.2 -1,-0.2 0.929 108.4 53.7 -59.4 -40.7 65.4 -10.0 16.5 86 86 A D H 3<5S+ 0 0 136 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.799 104.5 55.0 -64.4 -29.4 68.0 -12.0 14.6 87 87 A A T 3<5S- 0 0 60 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.318 122.9-108.4 -81.1 2.8 70.6 -9.6 15.9 88 88 A G T < 5 + 0 0 66 -3,-2.1 2,-0.4 1,-0.3 -3,-0.2 0.687 64.9 155.4 80.5 18.5 69.4 -10.4 19.4 89 89 A I < - 0 0 23 -5,-2.6 -1,-0.3 -6,-0.1 2,-0.2 -0.690 47.3-115.2 -86.7 126.9 67.8 -7.0 20.0 90 90 A E E -e 67 0A 81 -24,-0.7 -22,-2.7 -2,-0.4 2,-0.4 -0.421 31.0-167.4 -65.7 134.5 65.0 -7.2 22.6 91 91 A I E +e 68 0A 36 -24,-0.2 2,-0.3 -2,-0.2 -22,-0.2 -0.989 16.0 157.2-131.0 120.2 61.5 -6.5 21.3 92 92 A V E -e 69 0A 2 -24,-2.5 -22,-3.0 -2,-0.4 2,-0.2 -0.869 27.0-137.4-127.3 168.3 58.6 -5.9 23.7 93 93 A G > - 0 0 0 72,-1.0 4,-1.8 -2,-0.3 3,-0.2 -0.636 39.6 -88.5-114.8-170.4 55.2 -4.2 23.4 94 94 A D H > S+ 0 0 2 -24,-0.3 4,-2.2 1,-0.2 5,-0.1 0.850 124.0 57.2 -70.2 -32.8 53.4 -1.9 25.8 95 95 A I H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.893 106.5 51.4 -66.7 -32.4 51.6 -4.8 27.6 96 96 A E H > S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.934 110.2 47.9 -66.7 -44.0 55.0 -6.2 28.4 97 97 A L H X S+ 0 0 0 -4,-1.8 4,-0.5 1,-0.2 -1,-0.2 0.859 111.9 51.3 -62.7 -40.7 56.2 -2.9 29.7 98 98 A F H >X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 3,-1.3 0.924 105.8 53.8 -61.7 -49.2 53.0 -2.7 31.8 99 99 A C H 3< S+ 0 0 18 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.869 106.0 53.8 -59.4 -32.3 53.4 -6.2 33.3 100 100 A R H 3< S+ 0 0 57 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.663 118.9 34.8 -69.3 -27.5 56.9 -5.2 34.5 101 101 A E H << S+ 0 0 44 -3,-1.3 -2,-0.2 -4,-0.5 -1,-0.2 0.633 90.0 105.8-100.3 -30.1 55.5 -2.2 36.3 102 102 A A < - 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